Density-functional theory study of the geometries, stabilities, and electronic properties of Au n Rb (n = 1-10) clusters: comparison with pure gold clusters

NASA Astrophysics Data System (ADS)

Hu, Yan-Fei; Jiang, Gang; Meng, Da-Qiao

2012-01-01

The density functional method with the relativistic effective core potential has been employed to investigate systematically the geometric structures, relative stabilities, growth-pattern behavior, and electronic properties of small bimetallic Au n Rb (n = 1-10) and pure gold Au n (n ≤ 11) clusters. For the geometric structures of the Au n Rb (n = 1-10) clusters, the dominant growth pattern is for a Rb-substituted Au n +1 cluster or one Au atom capped on a Au n -1Rb cluster, and the turnover point from a two-dimensional to a three-dimensional structure occurs at n = 4. Moreover, the stability of the ground-state structures of these clusters has been examined via an analysis of the average atomic binding energies, fragmentation energies, and the second-order difference of energies as a function of cluster size. The results exhibit a pronounced even-odd alternation phenomenon. The same pronounced even-odd alternations are found for the HOMO-LUMO gap, VIPs, VEAs, and the chemical hardness. In addition, about one electron charge transfers from the Au n host to the Rb atom in each corresponding Au n Rb cluster.

Five-Photon Absorption and Selective Enhancement of Multiphoton Absorption Processes

PubMed Central

2015-01-01

We study one-, two-, three-, four-, and five-photon absorption of three centrosymmetric molecules using density functional theory. These calculations are the first ab initio calculations of five-photon absorption. Even- and odd-order absorption processes show different trends in the absorption cross sections. The behavior of all even- and odd-photon absorption properties shows a semiquantitative similarity, which can be explained using few-state models. This analysis shows that odd-photon absorption processes are largely determined by the one-photon absorption strength, whereas all even-photon absorption strengths are largely dominated by the two-photon absorption strength, in both cases modulated by powers of the polarizability of the final excited state. We demonstrate how to selectively enhance a specific multiphoton absorption process. PMID:26120588

Five-Photon Absorption and Selective Enhancement of Multiphoton Absorption Processes.

PubMed

Friese, Daniel H; Bast, Radovan; Ruud, Kenneth

2015-05-20

We study one-, two-, three-, four-, and five-photon absorption of three centrosymmetric molecules using density functional theory. These calculations are the first ab initio calculations of five-photon absorption. Even- and odd-order absorption processes show different trends in the absorption cross sections. The behavior of all even- and odd-photon absorption properties shows a semiquantitative similarity, which can be explained using few-state models. This analysis shows that odd-photon absorption processes are largely determined by the one-photon absorption strength, whereas all even-photon absorption strengths are largely dominated by the two-photon absorption strength, in both cases modulated by powers of the polarizability of the final excited state. We demonstrate how to selectively enhance a specific multiphoton absorption process.

Bias-dependent oscillatory electron transport of monatomic sulfur chains

NASA Astrophysics Data System (ADS)

Yu, Jing-Xin; Cheng, Yan; Sanvito, Stefano; Chen, Xiang-Rong

2012-03-01

The bias-dependent oscillatory electron transport of monatomic sulfur chains sandwiched between gold electrodes is investigated with density functional theory and non-equilibrium Green's function method. At zero bias, in contrast to the typical odd-even oscillations observed in most metallic chains, we find that the conductance oscillates with a period of four atoms. However, as the bias voltage is increased the current displays a two-atom periodicity. This emerges gradually, first for the longer chains and then, at voltages larger than 0.7 V, for lengths. The oscillatory behaviors are analyzed by the density of states and the energy-dependent and bias-dependent transmission coefficients.

Modeling risk of pneumonia epizootics in bighorn sheep

USGS Publications Warehouse

Sells, Sarah N.; Mitchell, Michael S.; Nowak, J. Joshua; Lukacs, Paul M.; Anderson, Neil J.; Ramsey, Jennifer M.; Gude, Justin A.; Krausman, Paul R.

2015-01-01

Pneumonia epizootics are a major challenge for management of bighorn sheep (Ovis canadensis) affecting persistence of herds, satisfaction of stakeholders, and allocations of resources by management agencies. Risk factors associated with the disease are poorly understood, making pneumonia epizootics hard to predict; such epizootics are thus managed reactively rather than proactively. We developed a model for herds in Montana that identifies risk factors and addresses biological questions about risk. Using Bayesian logistic regression with repeated measures, we found that private land, weed control using domestic sheep or goats, pneumonia history, and herd density were positively associated with risk of pneumonia epizootics in 43 herds that experienced 22 epizootics out of 637 herd-years from 1979–2013. We defined an area of high risk for pathogen exposure as the area of each herd distribution plus a 14.5-km buffer from that boundary. Within this area, the odds of a pneumonia epizootic increased by >1.5 times per additional unit of private land (unit is the standardized % of private land where global  = 25.58% and SD = 14.53%). Odds were >3.3 times greater if domestic sheep or goats were used for weed control in a herd's area of high risk. If a herd or its neighbors within the area of high risk had a history of a pneumonia epizootic, odds of a subsequent pneumonia epizootic were >10 times greater. Risk greatly increased when herds were at high density, with nearly 15 times greater odds of a pneumonia epizootic compared to when herds were at low density. Odds of a pneumonia epizootic also appeared to decrease following increased spring precipitation (odds = 0.41 per unit increase, global  = 100.18% and SD = 26.97%). Risk was not associated with number of federal sheep and goat allotments, proximity to nearest herds of bighorn sheep, ratio of rams to ewes, percentage of average winter precipitation, or whether herds were of native versus mixed or reintroduced origin. We conclude that factors associated with risk of pneumonia epizootics are complex and may not always be from the most obvious sources. The ability to identify high-risk herds will help biologists and managers determine where to focus management efforts and the risk factors that most affect each herd, facilitating more effective, proactive management. 

Microscopic description of fission in odd-mass uranium and plutonium nuclei with the Gogny energy density functional

NASA Astrophysics Data System (ADS)

Rodrıguez-Guzmán, R.; Robledo, L. M.

2017-12-01

The parametrization D1M of the Gogny energy density functional is used to study fission in the odd-mass Uranium and Plutonium isotopes with A=233, \\ldots , 249 within the framework of the Hartree-Fock-Bogoliubov (HFB) Equal Filling Approximation (EFA). Ground state quantum numbers and deformations, pairing energies, one-neutron separation energies, barrier heights and fission isomer excitation energies are given. Fission paths, collective masses and zero point rotational and vibrational quantum corrections are used to compute the systematic of the spontaneous fission half-lives t_{SF}, the masses and charges of the fission fragments as well as their intrinsic shapes. Although there exits a strong variance of the predicted fission rates with respect to the details involved in their computation, it is shown that both the specialization energy and the pairing quenching effects, taken into account fully variationally within the HFB-EFA blocking scheme, lead to larger spontaneous fission half-lives in odd-mass U and Pu nuclei as compared with the corresponding even-even neighbors. It is shown that modifications of a few percent in the strengths of the neutron and proton pairing fields can have a significant impact on the collective masses leading to uncertainties of several orders of magnitude in the predicted t_{SF} values. Alpha-decay lifetimes have also been computed using a parametrization of the Viola-Seaborg formula.

Inclusion of particle-vibration coupling in the Fayans functional: Odd-even mass differences of semimagic nuclei

NASA Astrophysics Data System (ADS)

Saperstein, E. E.; Baldo, M.; Pankratov, S. S.; Tolokonnikov, S. V.

2018-05-01

A method is presented to evaluate the particle-phonon coupling (PC) corrections to the single-particle energies in semimagic nuclei, based on the direct solution of the Dyson equation with PC-corrected mass operator. It is used for finding the odd-even mass difference between even Pb and Sn isotopes and their odd-proton neighbors. The Fayans energy density functional DF3-a is used, which gives rather highly accurate predictions for these mass differences already at the mean-field level. In the case of the lead chain, account for the PC corrections induced by the low-lying phonons 21+ and 31- makes agreement of the theory with the experimental data significantly better. For the tin chain, the situation is not so definite. In this case, the PC corrections make agreement better in the case of the addition mode but they spoil the agreement for the removal mode. We discuss the reason for such a discrepancy.

Mechanism for odd-electron anion generation of dihydroxybenzoic acid isomers in matrix-assisted laser desorption/ionization mass spectrometry with density functional theory calculations.

PubMed

Yamagaki, Tohru; Takeuchi, Michika; Watanabe, Takehiro; Sugahara, Kohtaro; Takeuchi, Takae

2016-12-30

Proton and radical are transferred between matrices and matrix and analyte in matrix-assisted laser desorption/ionization (MALDI) and these transfers drive ionization of analytes. The odd-electron anion [M-2H] •- was generated in dihydroxybenzoic acids (DHBs) and the ion abundance of the 2,5-DHB was the highest among six DHB isomers. We were interested in the mechanism of the ion generation of the odd-electron anion. The observed [M-2H] •- and [M-3H] - ions, which were generated with the hydrogen radical removed from the phenolic hydroxyl groups (OH) in DHB isomers, were analyzed using negative-ion MALDI-MS. The enthalpy for ion generation and their stable structures were calculated using the density functional theory (DFT) calculation program Gaussian 09 with the B3LYP functional and the 6-31+G(d) basis set. The number of observed [M-2H] •- and [M-3H] - ions of the DHB isomers was dependent on the positions of the phenolic OH groups in the DHB isomers because the carboxy group interacts with the ortho OH group due to neighboring group participation, as confirmed from the stable structures of the [M-2H] •- anions calculated with the Gaussian 09 program. The DHB isomers were placed into three categories according to the number of the ions. Odd-electron anions ([M-2H] •- ) and [M-2H • -H] - ([M-3H] - ) ions were generated from DHB isomers due to removal of the hydrogen radical from the phenolic groups. The enthalpy for ion generation revealed that ion formation proceeds via a two-step pathway through the [M-M] - ion as an intermediate. © 2016 The Authors. Rapid Communications in Mass Spectrometry Published by John Wiley & Sons Ltd. © 2016 The Authors. Rapid Communications in Mass Spectrometry Published by John Wiley & Sons Ltd.

Helioseismic Constraints on the Depth Dependence of Large-Scale Solar Convection

NASA Astrophysics Data System (ADS)

Woodard, Martin F.

2017-08-01

A recent helioseismic statistical waveform analysis of subsurface flow based on a 720-day time series of SOHO/MDI Medium-l spherical-harmonic coefficients has been extended to cover a greater range of subphotospheric depths. The latest analysis provides estimates of flow-dependent oscillation-mode coupling-strength coefficients b(s,t;n,l) over the range l = 30 to 150 of mode degree (angular wavenumber) for solar p-modes in the approximate frequency range 2 to 4 mHz. The range of penetration depths of this mode set covers most of the solar convection zone. The most recent analysis measures spherical harmonic (s,t) components of the flow velocity for odd s in the angular wavenumber range 1 to 19 for t not much smaller than s at a given s. The odd-s b(s,t;n,l) coefficients are interpreted as averages over depth of the depth-dependent amplitude of one spherical-harmonic (s,t) component of the toroidal part of the flow velocity field. The depth-dependent weighting function defining the average velocity is the fractional kinetic energy density in radius of modes of the (n,l) multiplet. The b coefficients have been converted to estimates of root velocity power as a function of l0 = nu0*l/nu(n,l), which is a measure of mode penetration depth. (nu(n,l) is mode frequency and nu0 is a reference frequency equal to 3 mHz.) A comparison of the observational results with simple convection models will be presented.

Odd-even parity splittings and octupole correlations in neutron-rich Ba isotopes

NASA Astrophysics Data System (ADS)

Fu, Y.; Wang, H.; Wang, L.-J.; Yao, J. M.

2018-02-01

The odd-even parity splittings in low-lying parity-doublet states of atomic nuclei with octupole correlations have usually been interpreted as rotational excitations on top of octupole vibration in the language of collective models. In this paper, we report a deep analysis of the odd-even parity splittings in the parity-doublet states of neutron-rich Ba isotopes around neutron number N =88 within a full microscopic framework of beyond-mean-field multireference covariant energy density functional theory. The dynamical correlations related to symmetry restoration and quadrupole-octupole shape fluctuation are taken into account with a generator coordinate method combined with parity, particle-number, and angular-momentum projections. We show that the behavior of odd-even parity splittings is governed by the interplay of rotation, quantum tunneling, and shape evolution. Similar to 224Ra, a picture of rotation-induced octupole shape stabilization in the positive-parity states is exhibited in the neutron-rich Ba isotopes.

Esophageal eosinophilia is increased in rural areas with low population density: results from a national pathology database.

PubMed

Jensen, Elizabeth T; Hoffman, Kate; Shaheen, Nicholas J; Genta, Robert M; Dellon, Evan S

2014-05-01

Eosinophilic esophagitis (EoE) is an increasingly prevalent chronic disease arising from an allergy/immune-mediated process. Generally, the risk of atopic disease differs in rural and urban environments. The relationship between population density and EoE is unknown. Our aim was to assess the relationship between EoE and population density. We conducted a cross-sectional, case-control study of patients with esophageal biopsies in a US national pathology database between January 2009 and June 2012 to assess the relationship between population density and EoE. Using geographic information systems, the population density (individuals per square mile) was determined for each patient zip code. The odds of esophageal eosinophilia and EoE were estimated for each quintile of population density and adjusted for potential confounders. Sensitivity analyses were conducted with varying case definitions and to evaluate the potential for bias from endoscopy volume and patient factors. Of 292,621 unique patients in the source population, 89,754 had normal esophageal biopsies and 14,381 had esophageal eosinophilia with ≥15 eosinophils per high-power field. The odds of having esophageal eosinophilia increased with decreasing population density (P for trend <0.001). Compared with those in the highest quintile of population density, odds of having esophageal eosinophilia were significantly higher among those in the lowest quintile of population density (adjusted odds ratio (aOR) 1.27, 95% confidence interval (CI): 1.18, 1.36). A similar dose-response trend was observed across case definitions with increased odds of EoE in the lowest population density quintile (aOR 1.59, 95% CI: 1.45-1.76). Estimates were robust to sensitivity analyses. Population density is strongly and inversely associated with esophageal eosinophilia and EoE. This association is robust to varying case definitions and adjustment factors. Environmental exposures that are more prominent in rural areas may be relevant to the pathogenesis of EoE.

Objectively Measured Sedentary Time and Cardiovascular Risk Factor Control in US Hispanics/Latinos With Diabetes Mellitus: Results From the Hispanic Community Health Study/Study of Latinos (HCHS/SOL).

PubMed

Wang, Xueyin; Strizich, Garrett; Hua, Simin; Sotres-Alvarez, Daniela; Buelna, Christina; Gallo, Linda C; Gellman, Marc D; Mossavar-Rahmani, Yasmin; O'Brien, Matthew J; Stoutenberg, Mark; Wang, Tao; Avilés-Santa, M Larissa; Kaplan, Robert C; Qi, Qibin

2017-05-25

Cardiovascular disease (CVD) risk factor control is a cornerstone of diabetes mellitus management. Little is known about relationships of objectively measured sedentary time and physical activity with major CVD risk factor control in individuals with diabetes mellitus. We examined associations of objectively measured sedentary time and moderate-to-vigorous physical activity with reaching major CVD risk factor control goals among US Hispanic/Latino adults with diabetes mellitus. This cross-sectional analysis included 1699 participants with diabetes mellitus from the Hispanic Community Health Study/Study of Latinos (2008-2011). Logistic regression models were used to estimate the odds ratios (ORs) of meeting the following 5 major CVD risk factor control goals: hemoglobin A 1c <7.0%; systolic/diastolic blood pressure <140/80 mm Hg; triglycerides <150 mg/dL; low-density lipoprotein cholesterol <100 mg/dL; and high-density lipoprotein cholesterol >40/50 mg/dL for men/women. After adjustment for covariates including moderate-to-vigorous physical activity, less sedentary time was associated with increased odds of reaching hemoglobin A 1c (OR=1.76 [95% CI: 1.10, 2.82]) and triglyceride control goals (OR=2.16 [1.36, 3.46]), and reaching ≥3 CVD risk factor control goals (OR=2.08 [1.34, 3.23]) (all ORs for comparisons of extreme tertiles of sedentary time). Moderate-to-vigorous physical activity was not associated with reaching any CVD risk factor control goals. Substituting 60-min/day of sedentary time with light-intensity physical activity was associated with increased odds of reaching hemoglobin A 1c (OR=1.18 [1.04, 1.35]), high-density lipoprotein cholesterol (OR=1.17 [1.04, 1.32]), and triglyceride (OR=1.20 [1.05, 1.36]) control goals. Among US Hispanic/Latino adults with diabetes mellitus, less sedentary time, but not moderate-to-vigorous physical activity, was associated with improved CVD risk factor control, specifically in reaching hemoglobin A 1c and triglyceride control goals. © 2017 The Authors. Published on behalf of the American Heart Association, Inc., by Wiley.

Field effect transistors based on phosphorene nanoribbon with selective edge-adsorption: A first-principles study

NASA Astrophysics Data System (ADS)

Hu, Mengli; Yang, Zhixiong; Zhou, Wenzhe; Li, Aolin; Pan, Jiangling; Ouyang, Fangping

2018-04-01

By using density functional theory (DFT) and nonequilibrium Green's function (NEGF), field effect transistor (FET) based on zigzag shaped phosphorene nanoribbons (ZPNR) are investigated. The FETs are constructed with bare-edged ZPNRs as electrodes and H, Cl or OH adsorbed ZPNRs as channel. It is found FETs with the three kinds of channel show similar transport properties. The FET is p-type with a maximum current on/off ratio of 104 and a minimum off-current of 1 nA. The working mode of FETs is dependent on the parity of channel length. It can be either enhancement mode or depletion mode and the off-state current shows an even-odd oscillation. The current oscillations are interpreted with density of states (DOS) analysis and methods of evolution operator and tight-binding Hamiltonian. Operating mechanism of the designed FETs is also presented with projected local density of states and band diagrams.

Logarithmic speed-up of relaxation in A -B annihilation with exclusion

NASA Astrophysics Data System (ADS)

Dandekar, Rahul

2018-04-01

We show that the decay of the density of active particles in the reaction A +B →0 in one dimension, with exclusion interaction, results in logarithmic corrections to the expected power law decay, when the starting initial condition (i.c.) is periodic. It is well known that the late-time density of surviving particles goes as t-1 /4 with random initial conditions, and as t-1 /2 with alternating initial conditions (A B A B A B ⋯ ). We show that the decay for periodic i.c.'s made of longer blocks (AnBnAnBn⋯ ) do not show a pure power-law decay when n is even. By means of first-passage Monte Carlo simulations, and a mapping to a q -state coarsening model which can be solved in the independent interval approximation (IIA), we show that the late-time decay of the density of surviving particles goes as t-1 /2[ln(t ) ] -1 for n even, but as t-1 /2 when n is odd. We relate this kinetic symmetry breaking in the Glauber Ising model. We also see a very slow crossover from a t-1 /2[ln(t ) ] -1 regime to eventual t-1 /2 behavior for i.c.'s made of mixtures of odd- and even-length blocks.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smallwood, D.O.

In a previous paper Smallwood and Paez (1991) showed how to generate realizations of partially coherent stationary normal time histories with a specified cross-spectral density matrix. This procedure is generalized for the case of multiple inputs with a specified cross-spectral density function and a specified marginal probability density function (pdf) for each of the inputs. The specified pdfs are not required to be Gaussian. A zero memory nonlinear (ZMNL) function is developed for each input to transform a Gaussian or normal time history into a time history with a specified non-Gaussian distribution. The transformation functions have the property that amore » transformed time history will have nearly the same auto spectral density as the original time history. A vector of Gaussian time histories are then generated with the specified cross-spectral density matrix. These waveforms are then transformed into the required time history realizations using the ZMNL function.« less

Associations of leisure-time sitting in cars with neighborhood walkability.

PubMed

Koohsari, Mohammad Javad; Sugiyama, Takemi; Kaczynski, Andrew T; Owen, Neville

2014-08-01

Too much sitting, including time spent sitting in cars, is associated with poor health outcomes. Identifying the built-environment attributes that may reduce vehicular sitting time can inform future initiatives linking the public health, urban design, and transportation sectors. Data collected in 2003-2004 from adult residents (n = 2521) of Adelaide, Australia were used. Logistic regression analyses examined associations of prolonged time spent sitting in cars during leisure time (30 min/day or more) with neighborhood walkability and its components (dwelling density; intersection density; land use mix; net retail area ratio). Lower overall walkability was significantly associated with a higher odds (OR = 1.43, 95% CI: 1.21-1.70) of spending prolonged time in cars. For analyses with walkability components, lower net retail area ratio, lower residential density, and lower intersection density were significantly associated with prolonged sitting in cars. This study found that residents of high walkable neighborhoods tended to spend less time sitting in cars. In particular, higher net retail area ratio, an indicator of tightly spaced commercial areas, was strongly associated with less time in cars. Policy and planning initiatives to reduce car use require further evidence, particularly on the influence of neighborhood retail areas.

Descriptions of carbon isotopes within the energy density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ismail, Atef; Cheong, Lee Yen; Yahya, Noorhana

2014-10-24

Within the energy density functional (EDF) theory, the structure properties of Carbon isotopes are systematically studied. The shell model calculations are done for both even-A and odd-A nuclei, to study the structure of rich-neutron Carbon isotopes. The EDF theory indicates the single-neutron halo structures in {sup 15}C, {sup 17}C and {sup 19}C, and the two-neutron halo structures in {sup 16}C and {sup 22}C nuclei. It is also found that close to the neutron drip-line, there exist amazing increase in the neutron radii and decrease on the binding energies BE, which are tightly related with the blocking effect and correspondingly themore » blocking effect plays a significant role in the shell model configurations.« less

Evolution of single-particle structure and beta-decay near 78Ni

NASA Astrophysics Data System (ADS)

Borzov, I. N.

2012-12-01

The extended self-consistent beta-decay model has been applied for bet-decay rates and delayed neutron emission probabilities of spherical neutron-rich isotopes near the r-process paths. Unlike a popular global FRDM+RPA model, in our fully microscopic approach, the Gamow-Teller and first-forbidden decays are treated on the same footing. The model has been augmented by blocking of the odd particle in order to account for important ground-state spin-parity inversion effect which has been shown to exist in the region of the most neutron-rich doubly-magic nucleus 78Ni. Finally, a newly developed form of density functional DF3a has been employed which gives a better spin-orbit splitting due to the modified tensor components of the density functional.

The density of tobacco retailers in home and school environments and relationship with adolescent smoking behaviours in Scotland.

PubMed

Shortt, N K; Tisch, C; Pearce, J; Richardson, E A; Mitchell, R

2016-01-01

Neighbourhood retailing of tobacco products has been implicated in affecting smoking prevalence rates. Long-term smoking usually begins in adolescence and tobacco control strategies have often focused on regulating 'child spaces', such as areas in proximity to schools. This cross-sectional study examines the association between adolescent smoking behaviour and tobacco retail outlet density around home and school environments in Scotland. Data detailing the geographic location of every outlet registered to sell tobacco products in Scotland were acquired from the Scottish Tobacco Retailers Register and used to create a retail outlet density measure for every postcode. This measure was joined to individual responses of the Scottish Schools Adolescent Lifestyle and Substance Use Survey (n=20 446). Using logistic regression models, we explored the association between the density of retailers, around both home and school address, and smoking behaviours. Those living in the areas of highest density of retailers around the home environment had 53% higher odds of reporting having ever smoked (95% CI 1.27 to 1.85, p<0.001) and 47% higher odds of reporting current smoking (95% CI 1.13 to 1.91 p<0.01). Conversely, those attending schools in areas of highest retail density had lower odds of having ever smoked (OR 0.66, 95% CI 0.50 to 0.86 p<0.01) and lower odds of current smoking (OR 0.75, 95% CI 0.59 to 0.95, p<0.05). The density of tobacco retail outlets in residential neighbourhoods is associated with increased odds of both ever smoked and current smoking among adolescents in Scotland. Policymakers may be advised to focus on reducing the overall density of tobacco outlets, rather than concentrating on 'child spaces'. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/

POLYCYCLIC AROMATIC HYDROCARBONS WITH STRAIGHT EDGES AND THE 7.6/6.2 AND 8.6/6.2 INTENSITY RATIOS IN REFLECTION NEBULAE.

PubMed

Ricca, Alessandra; Bauschlicher, Charles W; Roser, Joseph E; Peeters, Els

2018-01-01

We have investigated the mid-infrared spectral characteristics of a series of polycyclic aromatic hydrocarbons (PAHs) with straight edges and containing an even or odd number of carbons using density functional theory (DFT). For several even and odd-carbon PAHs, the 8.6/6.2 and 7.6/6.2 intensity ratios computed in emission after the absorption of a 8 eV photon match the observed ratios obtained for three reflection nebulae (RNe), namely NGC 1333, NGC 7023, and NGC 2023. Odd-carbon PAHs are favored, particularly for NGC 1333. Both cations and anions are present with the cations being predominant. Relevant PAHs span sizes ranging from 46 to 103-113 carbons for NGC 7023 and NGC 2023 and from 38 to 127 carbons for NGC 1333 and have symmetries ranging from D 2 h to C s . Our work suggests that even and odd-carbon PAHs with straight edges are viable candidates for the PAH emission seen towards irradiated Photo-Dissociation Regions (PDRs).

Polycyclic Aromatic Hydrocarbons with Straight Edges and the 7.6/6.2 and 8.6/6.2 Intensity Ratios in Reflection Nebulae

NASA Astrophysics Data System (ADS)

Ricca, Alessandra; Bauschlicher, Charles W., Jr.; Roser, Joseph E.; Peeters, Els

2018-02-01

Using density functional theory, we have investigated the mid-infrared spectral characteristics of a series of polycyclic aromatic hydrocarbons (PAHs) that have straight edges and that contain an even or odd number of carbons. For several even and odd-carbon PAHs, the 8.6/6.2 and 7.6/6.2 intensity ratios computed in emission after the absorption of a 8 eV photon match the observed ratios obtained for three reflection nebulae (RNe), namely NGC 1333, NGC 7023, and NGC 2023. Odd-carbon PAHs are favored, particularly for NGC 1333. Both cations and anions are present, with the cations being predominant. Relevant PAHs span sizes ranging from 46 to 113 carbons for NGC 7023 and NGC 2023 and from 38 to 127 carbons for NGC 1333, and have symmetries ranging from D2h to C s . Our work suggests that even- and odd-carbon PAHs with straight edges are viable candidates for the PAH emission seen toward irradiated photodissociation regions.

Probing the structural and electronic properties of cationic rubidium-gold clusters: [AunRb]+ (n = 1-10)

NASA Astrophysics Data System (ADS)

Zhao, Ya-Ru; Zhang, Hai-Rong; Qian, Yu; Duan, Xu-Chao; Hu, Yan-Fei

2016-03-01

Density functional theory has been applied to study the geometric structures, relative stabilities, and electronic properties of cationic [AunRb]+ and Aun + 1+ (n = 1-10) clusters. For the lowest energy structures of [AunRb]+ clusters, the planar to three-dimensional transformation is found to occur at cluster size n = 4 and the Rb atoms prefer being located at the most highly coordinated position. The trends of the averaged atomic binding energies, fragmentation energies, second-order difference of energies, and energy gaps show pronounced even-odd alternations. It indicated that the clusters containing odd number of atoms maintain greater stability than the clusters in the vicinity. In particular, the [Au6Rb]+ clusters are the most stable isomer for [AunRb]+ clusters in the region of n = 1-10. The charges in [AunRb]+ clusters transfer from the Rb atoms to Aun host. Density of states revealed that the Au-5d, Au-5p, and Rb-4p orbitals hardly participated in bonding. In addition, it is found that the most favourable channel of the [AunRb]+ clusters is Rb+ cation ejection. The electronic localisation function (ELF) analysis of the [AunRb]+ clusters shown that strong interactions are not revealed in this study.

Can physical activity attenuate the negative association between sitting time and cognitive function among older adults? A mediation analysis.

PubMed

García-Hermoso, Antonio; Ramírez-Vélez, Robinson; Celis-Morales, Carlos A; Olloquequi, Jordi; Izquierdo, Mikel

2018-06-01

The purpose of this study was to examine the combined association of sitting time and physical activity with cognitive function and to determine whether moderate-to-vigorous physical activity (MVPA) is a mediator of the association between sitting time and cognitive function in a nationally representative sample of older adults from Chile. Data from 989 older adults (≥65 years old, 61.3% female) from the 2009-2010 Chilean Health Survey were analyzed. Physical activity and sitting time were measured using the Global Physical Activity questionnaire. Cognitive function was assessed using the modified Mini-Mental State levels Examination. Physical activity levels were categorized as "inactive" (<600 metabolic equivalent value minutes per week) or "active" (≥600 metabolic equivalent value minutes per week). Sitting time was categorized as "sedentary", defined as ≥4 h of reported sitting time per day, or "non-sedentary", defined as <4 h. We created the following groups (i) non-sedentary/active; (ii) non-sedentary/inactive; (iii) sedentary/active; and (iv) sedentary/inactive. Hayes's PROCESS macro was used for the simple mediation analysis. Compared with the reference group (individuals classified as non-sedentary/active), older adults who were classified as sedentary/active had elevated odds of cognitive impairment (OR = 1.90, [95% CI, 1.84 to 3.85]). However, the odds ratio for cognitive impairment was substantially increased in those classified as sedentary/inactive (OR = 4.85 [95% CI, 2.54 to 6.24]) compared with the reference group. MVPA was found to mediate the relationship between sitting time and cognitive function (Indirect Effect = -0.070 [95% CI, -0.012 to -0.004]). The present findings suggest that, whether overall physical activity is high or low, spending large amounts of time sitting is associated with elevated odds of cognitive impairment and that MVPA slightly weakens the relationship between sitting time and cognitive function. Copyright © 2018 Elsevier Inc. All rights reserved.

Leading Twist GPDs and Transverse Spin Densities in a Proton

NASA Astrophysics Data System (ADS)

Mondal, Chandan; Maji, Tanmay; Chakrabarti, Dipankar; Zhao, Xingbo

2018-05-01

We present a study of both chirally even and odd generalized parton distributions in the leading twist for the quarks in a proton using the light-front wavefunctions of a quark-diquark model predicted by the holographic QCD. For transversely polarized proton, both chiral even and chiral odd GPDs contribute to the spin densities which are related to the GPDs in transverse impact parameter space. Here, we also present a study of the spin densities for transversely polarized quark and proton.

Correlates of physical function among stroke survivors: an examination of the 2015 BRFSS.

PubMed

Ilunga Tshiswaka, D; Seals, S R; Raghavan, P

2018-02-01

To identify the characteristics of stroke survivors with poor physical function. Cross-sectional. Secondary data analyses were performed with the 2015 Behavioral Risk Factor Surveillance System data set. Unadjusted and adjusted logistic regressions were employed to determine the correlates of poor physical function in stroke survivors. Self-reported difficulty with walking and stairs was used as a proxy for physical function. Characteristics such as age, race, sex, difficulty doing errands alone, difficult dressing or bathing alone, health care coverage, time since last routine checkup, and reported financial difficulty with regard to health care access were examined as contributing factors to physical function. Approximately half of all stroke survivors reported having difficulty with walking and stairs (50.3%). As expected, the odds of reporting difficulty with walking and stairs were higher among stroke survivors aged 40 years and above (p < 0.0001). Interestingly, black/African American and multiracial respondents had higher odds of reporting difficulty with walking and stairs than whites, whereas Hispanic respondents had lower odds of reporting difficulty with walking and stairs than whites (p < 0.0001). Further analyses revealed that the disparity of physical function was preserved (p < 0.0001) after adjusting for age, race, sex, education level, family income, marital status, employment status, health insurance status, affordability of healthcare, and length of time from last doctor's visit. There were racial/ethnic disparities in physical function. Specifically, blacks/ African Americans had a 5.6% increase in the odds of reporting difficulty with walking and stairs than whites. Moreover, Hispanics reported significantly fewer problems than whites. Overall, similar sociocultural patterns in non-stroke and stroke populations were observed in this study. Copyright © 2017 The Royal Society for Public Health. Published by Elsevier Ltd. All rights reserved.

Esophageal eosinophilia is increased in rural areas with low population density: Results from a national pathology database

PubMed Central

Jensen, Elizabeth T.; Hoffman, Kate; Shaheen, Nicholas J.; Genta, Robert M.; Dellon, Evan S.

2015-01-01

Objectives Eosinophilic esophagitis (EoE) is an increasingly prevalent chronic disease arising from an allergy/immune-mediated process. Generally, the risk of atopic disease differs in rural and urban environments. The relationship between population density and EoE is unknown. Our aim was to assess the relationship between EoE and population density. Methods : We conducted a cross-sectional, case-control study of patients with esophageal biopsies in a U.S. national pathology database between January 2009 and June 2012 to assess the relationship between population density and EoE. Using Geographic Information Systems (GIS), the population density (individuals/mile2) was determined for each patient zip code. The odds of esophageal eosinophilia and EoE were estimated for each quintile of population density and adjusted for potential confounders. Sensitivity analyses were conducted with varying case definitions and to evaluate the potential for bias from endoscopy volume and patient factors. Results Of 292,621 unique patients in the source population, 89,754 had normal esophageal biopsies and 14,381 had esophageal eosinophilia with ≥15 eosinophils per high-power field (eos/hpf). The odds of esophageal eosinophilia increased with decreasing population density (p for trend < 0.001). Compared to those in the highest quintile of population density, odds of esophageal eosinophilia were significantly higher amongst those in the lowest quintile of population density (aOR 1.27, 95% CI: 1.18, 1.36). A similar dose-response trend was observed across case definitions with odds of EoE increased in the lowest population density quintile (aOR 1.59, 95% CI: 1.45-1.76). Estimates were robust to sensitivity analyses. Conclusions Population density is strongly and inversely associated with esophageal eosinophilia and EoE. This association is robust to varying case definitions and adjustment factors. Environmental exposures more prominent in rural areas may be relevant to the pathogenesis of EoE. PMID:24667575

Continuous time random walk model with asymptotical probability density of waiting times via inverse Mittag-Leffler function

NASA Astrophysics Data System (ADS)

Liang, Yingjie; Chen, Wen

2018-04-01

The mean squared displacement (MSD) of the traditional ultraslow diffusion is a logarithmic function of time. Recently, the continuous time random walk model is employed to characterize this ultraslow diffusion dynamics by connecting the heavy-tailed logarithmic function and its variation as the asymptotical waiting time density. In this study we investigate the limiting waiting time density of a general ultraslow diffusion model via the inverse Mittag-Leffler function, whose special case includes the traditional logarithmic ultraslow diffusion model. The MSD of the general ultraslow diffusion model is analytically derived as an inverse Mittag-Leffler function, and is observed to increase even more slowly than that of the logarithmic function model. The occurrence of very long waiting time in the case of the inverse Mittag-Leffler function has the largest probability compared with the power law model and the logarithmic function model. The Monte Carlo simulations of one dimensional sample path of a single particle are also performed. The results show that the inverse Mittag-Leffler waiting time density is effective in depicting the general ultraslow random motion.

Extension and Density of Root Fillings and Post-operative Apical Radiolucencies in the Veterans Affairs Dental Longitudinal Study

PubMed Central

Zhong, Yan; Chasen, Joel; Yamanaka, Ryan; Garcia, Raul; Kaye, Elizabeth Krall; Kaufman, Jay S; Cai, Jianwen; Wilcosky, Tim; Trope, Martin; Caplan, Daniel J

2008-01-01

We evaluated the association between radiographically-assessed extension and density of root canal fillings and post-operative apical radiolucencies (AR) using data from 288 participants in the Veterans Affairs Dental Longitudinal Study. Study subjects were not VA patients; all received their medical and dental care in the private sector. Generalized Estimating Equations were used to account for multiple teeth within subjects and to control for covariates of interest. Defective root filling density was associated with increased odds of post-operative AR among teeth with no pre-operative AR (Odds Ratio=3.0, 95%CI=1.3–7.1), though pre-operative AR was the strongest risk factor for post-operative AR (Odds Ratio=29.2, 95%CI=13.6–63.0 among teeth with ideal density). Compared to well-extended root fillings, neither over- nor under-extended root fillings separately were related to post-operative AR, but when those two categories were collapsed into one “poorly-extended” category, poor extension was related to post-operative AR (Odds Ratio=1.8, 95%CI=1.1–3.2). PMID:18570982

Intraoperative factors associated with delayed recovery of liver function after hepatectomy: analysis of 1969 living donors.

PubMed

Choi, S-S; Cho, S-S; Ha, T-Y; Hwang, S; Lee, S-G; Kim, Y-K

2016-02-01

The safety of healthy living donors who are undergoing hepatic resection is a primary concern. We aimed to identify intraoperative anaesthetic and surgical factors associated with delayed recovery of liver function after hepatectomy in living donors. We retrospectively analysed 1969 living donors who underwent hepatectomy for living donor liver transplantation. Delayed recovery of hepatic function was defined by increases in international normalised ratio of prothrombin time and concomitant hyperbilirubinaemia on or after post-operative day 5. Univariate and multivariate logistic regression analyses were performed to determine the factors associated with delayed recovery of hepatic function after living donor hepatectomy. Delayed recovery of liver function after donor hepatectomy was observed in 213 (10.8%) donors. Univariate logistic regression analysis showed that sevoflurane anaesthesia, synthetic colloid, donor age, body mass index, fatty change and remnant liver volume were significant factors for prediction of delayed recovery of hepatic function. Multivariate logistic regression analysis showed that independent factors significantly associated with delayed recovery of liver function after donor hepatectomy were sevoflurane anaesthesia (odds ratio = 3.514, P < 0.001), synthetic colloid (odds ratio = 1.045, P = 0.033), donor age (odds ratio = 0.970, P = 0.003), female gender (odds ratio = 1.512, P = 0.014) and remnant liver volume (odds ratio = 0.963, P < 0.001). Anaesthesia with sevoflurane was an independent factor in predicting delayed recovery of hepatic function after donor hepatectomy. Although synthetic colloid may be associated with delayed recovery of hepatic function after donor hepatectomy, further study is required. These results can provide useful information on perioperative management of living liver donors. © 2015 The Acta Anaesthesiologica Scandinavica Foundation. Published by John Wiley & Sons Ltd.

Phonon-particle coupling effects in odd-even mass differences of semi-magic nuclei

NASA Astrophysics Data System (ADS)

Saperstein, E. E.; Baldo, M.; Pankratov, S. S.; Tolokonnikov, S. V.

2017-11-01

A method to evaluate the particle-phonon coupling (PC) corrections to the single-particle energies in semi-magic nuclei, based on a direct solving the Dyson equation with PC corrected mass operator, is used for finding the odd-even mass difference between 18 even Pb isotopes and their odd-proton neighbors. The Fayans energy density functional (EDF) DF3-a is used which gives rather high accuracy of the predictions for these mass differences already on the mean-field level, with the average deviation from the existing experimental data equal to 0.389 MeV. It is only a bit worse than the corresponding value of 0.333 MeV for the Skyrme EDF HFB-17, which belongs to a family of Skyrme EDFs with the highest overall accuracy in describing the nuclear masses. Account for the PC corrections induced by the low-laying phonons 2 1 + and 3 1 - significantly diminishes the deviation of the theory from the data till 0.218 MeV.

Impact of urban sprawl on overweight, obesity, and physical activity in Sydney, Australia.

PubMed

Garden, Frances L; Jalaludin, Bin B

2009-01-01

Obesity and inadequate physical activity are major risk factors for many diseases. The built environment plays an important role in influencing participation in physical activity. We aimed to determine whether urban sprawl in Sydney, Australia is associated with overweight/obesity and levels of physical activity. We used a cross-sectional multilevel study design to relate urban sprawl (based on population density) measured at an area level to overweight/obesity and levels of physical activity measured at an individual level whilst controlling for individual and area level covariates in metropolitan Sydney. Individual level data were obtained from the 2002 and 2003 New South Wales Population Health Survey. We had information on 7,290 respondents. The mean population density was 2,168 persons per square kilometer (standard deviation=1,741, range=218-7,045). After controlling for individual and area level covariates, for an inter-quartile increase in sprawl, the odds of being overweight was 1.26 (95% CI=1.10-1.44), the odds of being obese was 1.47 (95% CI=1.24-1.75), the odds of inadequate physical activity was 1.38 (95% CI=1.21-1.57), and the odds of not spending any time walking during the past week was 1.58 (95% CI=1.28-1.93). Living in more sprawling suburbs increases the risk of overweight/obesity and inadequate physical activity despite the relatively low levels of urban sprawl in metropolitan Sydney. Modifications to the urban environment to increase physical activity may be worthwhile.

Obesity and Regional Immigrant Density.

PubMed

Emerson, Scott D; Carbert, Nicole S

2017-11-24

Canada has an increasingly large immigrant population. Areas of higher immigrant density, may relate to immigrants' health through reduced acculturation to Western foods, greater access to cultural foods, and/or promotion of salubrious values/practices. It is unclear, however, whether an association exists between Canada-wide regional immigrant density and obesity among immigrants. Thus, we examined whether regional immigrant density was related to obesity, among immigrants. Adult immigrant respondents (n = 15,595) to a national population-level health survey were merged with region-level immigrant density data. Multi-level logistic regression was used to model the odds of obesity associated with increased immigrant density. The prevalence of obesity among the analytic sample was 16%. Increasing regional immigrant density was associated with lower odds of obesity among minority immigrants and long-term white immigrants. Immigrant density at the region-level in Canada may be an important contextual factor to consider when examining obesity among immigrants.

Axially deformed solution of the Skyrme-Hartree-Fock-Bogoliubov equations using the transformed harmonic oscillator basis (II) HFBTHO v2.00d: A new version of the program

NASA Astrophysics Data System (ADS)

Stoitsov, M. V.; Schunck, N.; Kortelainen, M.; Michel, N.; Nam, H.; Olsen, E.; Sarich, J.; Wild, S.

2013-06-01

We describe the new version 2.00d of the code HFBTHO that solves the nuclear Skyrme-Hartree-Fock (HF) or Skyrme-Hartree-Fock-Bogoliubov (HFB) problem by using the cylindrical transformed deformed harmonic oscillator basis. In the new version, we have implemented the following features: (i) the modified Broyden method for non-linear problems, (ii) optional breaking of reflection symmetry, (iii) calculation of axial multipole moments, (iv) finite temperature formalism for the HFB method, (v) linear constraint method based on the approximation of the Random Phase Approximation (RPA) matrix for multi-constraint calculations, (vi) blocking of quasi-particles in the Equal Filling Approximation (EFA), (vii) framework for generalized energy density with arbitrary density-dependences, and (viii) shared memory parallelism via OpenMP pragmas. Program summaryProgram title: HFBTHO v2.00d Catalog identifier: ADUI_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUI_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 167228 No. of bytes in distributed program, including test data, etc.: 2672156 Distribution format: tar.gz Programming language: FORTRAN-95. Computer: Intel Pentium-III, Intel Xeon, AMD-Athlon, AMD-Opteron, Cray XT5, Cray XE6. Operating system: UNIX, LINUX, WindowsXP. RAM: 200 Mwords Word size: 8 bits Classification: 17.22. Does the new version supercede the previous version?: Yes Catalog identifier of previous version: ADUI_v1_0 Journal reference of previous version: Comput. Phys. Comm. 167 (2005) 43 Nature of problem: The solution of self-consistent mean-field equations for weakly-bound paired nuclei requires a correct description of the asymptotic properties of nuclear quasi-particle wave functions. In the present implementation, this is achieved by using the single-particle wave functions of the transformed harmonic oscillator, which allows for an accurate description of deformation effects and pairing correlations in nuclei arbitrarily close to the particle drip lines. Solution method: The program uses the axial Transformed Harmonic Oscillator (THO) single- particle basis to expand quasi-particle wave functions. It iteratively diagonalizes the Hartree-Fock-Bogoliubov Hamiltonian based on generalized Skyrme-like energy densities and zero-range pairing interactions until a self-consistent solution is found. A previous version of the program was presented in: M.V. Stoitsov, J. Dobaczewski, W. Nazarewicz, P. Ring, Comput. Phys. Commun. 167 (2005) 43-63. Reasons for new version: Version 2.00d of HFBTHO provides a number of new options such as the optional breaking of reflection symmetry, the calculation of axial multipole moments, the finite temperature formalism for the HFB method, optimized multi-constraint calculations, the treatment of odd-even and odd-odd nuclei in the blocking approximation, and the framework for generalized energy density with arbitrary density-dependences. It is also the first version of HFBTHO to contain threading capabilities. Summary of revisions: The modified Broyden method has been implemented, Optional breaking of reflection symmetry has been implemented, The calculation of all axial multipole moments up to λ=8 has been implemented, The finite temperature formalism for the HFB method has been implemented, The linear constraint method based on the approximation of the Random Phase Approximation (RPA) matrix for multi-constraint calculations has been implemented, The blocking of quasi-particles in the Equal Filling Approximation (EFA) has been implemented, The framework for generalized energy density functionals with arbitrary density-dependence has been implemented, Shared memory parallelism via OpenMP pragmas has been implemented. Restrictions: Axial- and time-reversal symmetries are assumed. Unusual features: The user must have access to the LAPACK subroutines DSYEVD, DSYTRF and DSYTRI, and their dependences, which compute eigenvalues and eigenfunctions of real symmetric matrices, the LAPACK subroutines DGETRI and DGETRF, which invert arbitrary real matrices, and the BLAS routines DCOPY, DSCAL, DGEMM and DGEMV for double-precision linear algebra (or provide another set of subroutines that can perform such tasks). The BLAS and LAPACK subroutines can be obtained from the Netlib Repository at the University of Tennessee, Knoxville: http://netlib2.cs.utk.edu/. Running time: Highly variable, as it depends on the nucleus, size of the basis, requested accuracy, requested configuration, compiler and libraries, and hardware architecture. An order of magnitude would be a few seconds for ground-state configurations in small bases N≈8-12, to a few minutes in very deformed configuration of a heavy nucleus with a large basis N>20.

The effects of roadway characteristics on farm equipment crashes: A GIS approach

NASA Astrophysics Data System (ADS)

Greenan, Mitchell Joseph

Tractors and other self-propelled farm equipment, such as combines, sprayers, and towed grain carts, are often used on public roadways as the primary means for traveling from homestead to homestead or from homestead to a distributer. Increased roadway exposure has led to a growing concern for crashes involving farm equipment on the public roadway. A handful of studies exist examining public roadway crashes involving farm equipment using crash data, but none thus far have evaluated road segment data to identify road-specific risk factors. The objective of this study is to identify if roadway characteristics (traffic density, speed limit, road type, surface type, road width, and shoulder width) affect the risk of a crash involving farm equipment on Iowa public roadways. A retrospective cohort study of Iowa roads was conducted to identify the types of roads that are at an increased risk of having a farm-equipment crash on them. Crash data from the Iowa Department of Transportation (to identify crashes) were spatial linked to Iowa roadway data using Geographic Information Systems (GIS). Logistic regression was used to calculate ORs and 95% CL. Out of 319,705 road segments in Iowa, 0.4% segments (n=1,337) had a farm equipment crash from 2005-2011. The odds of having a farm equipment crash were significantly higher for road segments with increased traffic density and speed limit. Roads with an average daily traffic volume of at least 1,251 vehicles were at a 5.53 times greater odds of having a crash than roads with a daily traffic volume between 0-30 vehicles. (CI: 3.90-7.83). Roads with a posted speed limit between 50mph and 60mph were at a 4.88 times greater odds of having a crash than roads with a posted speed limit of 30mph or less. (CI: 3.85-6.20). Specific roadway characteristics such as roadway and shoulder width were also associated with the risk of a crash. For every 5 foot increase in road width, the odds for a crash decreased by 6 percent (CI: 0.89-0.99) and for every 5 foot increase in shoulder width, the odds of a crash decreased by 8 percent. (CI: 0.86-0.98). Although not statically significant, unpaved roads increased the odds of a crash by 17 percent. (CI: 0.91-1.50) Lastly, it was found that Farm to Market routes increased the odds of a crash by two fold compared to local roads (which make up roughly 67 percent of Iowa public roads). (CI: 1.72-2.43) When the same model was stratified by rurality (urban/rural), it was found that high traffic density leads to a higher risk of a crash in rural areas. Iowa routes and Farm to Market routes had a greater odds of a crash in urban than rural areas, and road and shoulder width were more protective in rural than urban areas. When only using roads with a crash involving an injury versus all other roads as the outcome, Iowa routes and roads with increased speed limits had higher odds for an injury-involved crash, while increased road width were more protective against crashes involving injuries. Findings from the study suggest that several roadway characteristics were associated with farm-equipment crashes. Through administrative and engineering controls, the six static explanatory variables used in this study may be modified to decrease the risk of a farm equipment crash. Speed limit can be modified through administrative controls while traffic density, road and shoulder width, road type, and surface type can be modified through engineering controls. Results from this study provide information that will aid policy-makers in developing safer roads for farm equipment.

An investigation of the solar cycle response of odd-nitrogen in the thermosphere

NASA Technical Reports Server (NTRS)

Rusch, David W.; Solomon, Stanley C.

1992-01-01

This annual report covers the first year of funding for the study of the solar cycle variations of odd-nitrogen (N((sup 2)D), N((sup 4)S), NO) in the Earth's thermosphere. The study uses the extensive data base generated by the Atmosphere Explorer (AE) satellites, and the Solar Mesosphere Explorer Satellite. The AE data are being used, for the first time, to define the solar variability effect on the odd-nitrogen species through analysis of the emissions at 520 nano-m from N((sup 2)D) and the emission from O(+)((sup 2)P). Additional AE neutral and ion density data are used to help define and quantify the physical processes controlling the variations. The results from the airglow study will be used in the next two years of this study to explain the solar cycle changes in NO measured by the Solar Mesosphere Explorer.

Metrics of High-Density Lipoprotein Function and Hospital Mortality in Acute Heart Failure Patients.

PubMed

Potočnjak, Ines; Degoricija, Vesna; Trbušić, Matias; Terešak, Sanda Dokoza; Radulović, Bojana; Pregartner, Gudrun; Berghold, Andrea; Tiran, Beate; Marsche, Gunther; Frank, Saša

2016-01-01

The functionality of high-density lipoprotein (HDL) is impaired in chronic ischaemic heart failure (HF). However, the relationship between HDL functionality and outcomes in acute HF (AHF) has not been studied. The present study investigates whether the metrics of HDL functionality, including HDL cholesterol efflux capacity and HDL-associated paraoxonase (PON)-1 arylesterase (AE) activity are associated with hospital mortality in AHF patients. The study was performed as a prospective, single-centre, observational research on 152 patients, defined and categorised according to the ESC and ACCF/AHA Guidelines for HF by time of onset, final clinical presentation and ejection fraction. The mean age of the included patients (52% female) was 75.2 years (SD 10.3) and hospital mortality was 14.5%. HDL cholesterol efflux capacity was examined by measuring the capacity of apoB depleted serum to remove tritium-labelled cholesterol from cultured macrophages. The AE activity of the HDL fraction was examined by a photometric assay. In a univariable regression analysis, low cholesterol efflux, but not AE activity, was significantly associated with hospital mortality [odds ratio (OR) 0.78, 95% confidence interval (CI) 0.64-0.96, p = 0.019]. In multivariable analysis progressively adjusting for important clinical and laboratory parameters the association obtained for cholesterol efflux capacity and hospital mortality by univariable analysis, despite a stable OR, did not stay significant (p = 0.179). Our results suggest that HDL cholesterol efflux capacity (but not AE activity) contributes to, but is not an independent risk factor for, hospital mortality in AHF patients. Larger studies are needed to draw firm conclusions.

Exact density-potential pairs from complex-shifted axisymmetric systems

NASA Astrophysics Data System (ADS)

Ciotti, Luca; Marinacci, Federico

2008-07-01

In a previous paper, the complex-shift method has been applied to self-gravitating spherical systems, producing new analytical axisymmetric density-potential pairs. We now extend the treatment to the Miyamoto-Nagai disc and the Binney logarithmic halo, and we study the resulting axisymmetric and triaxial analytical density-potential pairs; we also show how to obtain the surface density of shifted systems from the complex shift of the surface density of the parent model. In particular, the systems obtained from Miyamoto-Nagai discs can be used to describe disc galaxies with a peanut-shaped bulge or with a central triaxial bar, depending on the direction of the shift vector. By using a constructive method that can be applied to generic axisymmetric systems, we finally show that the Miyamoto-Nagai and the Satoh discs, and the Binney logarithmic halo cannot be obtained from the complex shift of any spherical parent distribution. As a by-product of this study, we also found two new generating functions in closed form for even and odd Legendre polynomials, respectively.

Symmetry in running.

PubMed

Raibert, M H

1986-03-14

Symmetry plays a key role in simplifying the control of legged robots and in giving them the ability to run and balance. The symmetries studied describe motion of the body and legs in terms of even and odd functions of time. A legged system running with these symmetries travels with a fixed forward speed and a stable upright posture. The symmetries used for controlling legged robots may help in elucidating the legged behavior of animals. Measurements of running in the cat and human show that the feet and body sometimes move as predicted by the even and odd symmetry functions.

Bypassing the Kohn-Sham equations with machine learning.

PubMed

Brockherde, Felix; Vogt, Leslie; Li, Li; Tuckerman, Mark E; Burke, Kieron; Müller, Klaus-Robert

2017-10-11

Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields. Machine learning holds the promise of learning the energy functional via examples, bypassing the need to solve the Kohn-Sham equations. This should yield substantial savings in computer time, allowing larger systems and/or longer time-scales to be tackled, but attempts to machine-learn this functional have been limited by the need to find its derivative. The present work overcomes this difficulty by directly learning the density-potential and energy-density maps for test systems and various molecules. We perform the first molecular dynamics simulation with a machine-learned density functional on malonaldehyde and are able to capture the intramolecular proton transfer process. Learning density models now allows the construction of accurate density functionals for realistic molecular systems.Machine learning allows electronic structure calculations to access larger system sizes and, in dynamical simulations, longer time scales. Here, the authors perform such a simulation using a machine-learned density functional that avoids direct solution of the Kohn-Sham equations.

Towards time-dependent current-density-functional theory in the non-linear regime

NASA Astrophysics Data System (ADS)

Escartín, J. M.; Vincendon, M.; Romaniello, P.; Dinh, P. M.; Reinhard, P.-G.; Suraud, E.

2015-02-01

Time-Dependent Density-Functional Theory (TDDFT) is a well-established theoretical approach to describe and understand irradiation processes in clusters and molecules. However, within the so-called adiabatic local density approximation (ALDA) to the exchange-correlation (xc) potential, TDDFT can show insufficiencies, particularly in violently dynamical processes. This is because within ALDA the xc potential is instantaneous and is a local functional of the density, which means that this approximation neglects memory effects and long-range effects. A way to go beyond ALDA is to use Time-Dependent Current-Density-Functional Theory (TDCDFT), in which the basic quantity is the current density rather than the density as in TDDFT. This has been shown to offer an adequate account of dissipation in the linear domain when the Vignale-Kohn (VK) functional is used. Here, we go beyond the linear regime and we explore this formulation in the time domain. In this case, the equations become very involved making the computation out of reach; we hence propose an approximation to the VK functional which allows us to calculate the dynamics in real time and at the same time to keep most of the physics described by the VK functional. We apply this formulation to the calculation of the time-dependent dipole moment of Ca, Mg and Na2. Our results show trends similar to what was previously observed in model systems or within linear response. In the non-linear domain, our results show that relaxation times do not decrease with increasing deposited excitation energy, which sets some limitations to the practical use of TDCDFT in such a domain of excitations.

Towards time-dependent current-density-functional theory in the non-linear regime.

PubMed

Escartín, J M; Vincendon, M; Romaniello, P; Dinh, P M; Reinhard, P-G; Suraud, E

2015-02-28

Time-Dependent Density-Functional Theory (TDDFT) is a well-established theoretical approach to describe and understand irradiation processes in clusters and molecules. However, within the so-called adiabatic local density approximation (ALDA) to the exchange-correlation (xc) potential, TDDFT can show insufficiencies, particularly in violently dynamical processes. This is because within ALDA the xc potential is instantaneous and is a local functional of the density, which means that this approximation neglects memory effects and long-range effects. A way to go beyond ALDA is to use Time-Dependent Current-Density-Functional Theory (TDCDFT), in which the basic quantity is the current density rather than the density as in TDDFT. This has been shown to offer an adequate account of dissipation in the linear domain when the Vignale-Kohn (VK) functional is used. Here, we go beyond the linear regime and we explore this formulation in the time domain. In this case, the equations become very involved making the computation out of reach; we hence propose an approximation to the VK functional which allows us to calculate the dynamics in real time and at the same time to keep most of the physics described by the VK functional. We apply this formulation to the calculation of the time-dependent dipole moment of Ca, Mg and Na2. Our results show trends similar to what was previously observed in model systems or within linear response. In the non-linear domain, our results show that relaxation times do not decrease with increasing deposited excitation energy, which sets some limitations to the practical use of TDCDFT in such a domain of excitations.

Physical and Social Environment Are Associated to Leisure Time Physical Activity in Adults of a Brazilian City: A Cross-Sectional Study

PubMed Central

Gomes, Crizian Saar; Matozinhos, Fernanda Penido; Mendes, Larissa Loures; Pessoa, Milene Cristine; Velasquez-Melendez, Gustavo

2016-01-01

The physical activity practice is highlighted as a strategy to health promotion and to avoid chronic diseases. In addition to individual factors, environmental characteristics in which people live, may offer opportunities or barriers in adopting healthy habits and this is related to the physical activity (PA) practice among individuals. The aim of this study is to investigate the associations between neighborhood environment and leisure-time physical activity in adults. This is a cross-sectional study, developed using the database of Surveillance System for Risk and Protective Factors for Chronic Diseases by Telephone Survey (VIGITEL 2008/2010) of Belo Horizonte, Brazil. Individuals with the habit of practicing PA for at least 150 minutes of moderate-intensity PA or at least 75 minutes of vigorous-intensity PA throughout the week in leisure time were classified as active in leisure time. To characterize the built and social environment we used georeferenced data of public and private places for physical activity, population density, residential density, homicide rate and total income of the coverage area of the basic health units. The covered area of the basic health units was used as context unit. For data analysis, we used multilevel logistic regression. The study included 5779 adults, 58.77% female. There was variability of physical activity in leisure time between area covered by the basic health units (Median Odds ratio = 1.30). After adjusting for individual characteristics, the increase of density of private places for physical activity (Odds ratios—OR = 1.31; 95% confidence interval—95% CI: 1.15 to 1.48) and the smaller homicide rate (OR = 0.82; IC95%: 0.70 to 0.96) in the neighborhood increased physical activity in leisure time. The evidence of this study shows that neighborhood environment may influence the physical activity practice in leisure time and should be considered in future interventions and health promotion strategies. PMID:26915091

Physical and Social Environment Are Associated to Leisure Time Physical Activity in Adults of a Brazilian City: A Cross-Sectional Study.

PubMed

Gomes, Crizian Saar; Matozinhos, Fernanda Penido; Mendes, Larissa Loures; Pessoa, Milene Cristine; Velasquez-Melendez, Gustavo

2016-01-01

The physical activity practice is highlighted as a strategy to health promotion and to avoid chronic diseases. In addition to individual factors, environmental characteristics in which people live, may offer opportunities or barriers in adopting healthy habits and this is related to the physical activity (PA) practice among individuals. The aim of this study is to investigate the associations between neighborhood environment and leisure-time physical activity in adults. This is a cross-sectional study, developed using the database of Surveillance System for Risk and Protective Factors for Chronic Diseases by Telephone Survey (VIGITEL 2008/2010) of Belo Horizonte, Brazil. Individuals with the habit of practicing PA for at least 150 minutes of moderate-intensity PA or at least 75 minutes of vigorous-intensity PA throughout the week in leisure time were classified as active in leisure time. To characterize the built and social environment we used georeferenced data of public and private places for physical activity, population density, residential density, homicide rate and total income of the coverage area of the basic health units. The covered area of the basic health units was used as context unit. For data analysis, we used multilevel logistic regression. The study included 5779 adults, 58.77% female. There was variability of physical activity in leisure time between area covered by the basic health units (Median Odds ratio = 1.30). After adjusting for individual characteristics, the increase of density of private places for physical activity (Odds ratios-OR = 1.31; 95% confidence interval-95% CI: 1.15 to 1.48) and the smaller homicide rate (OR = 0.82; IC95%: 0.70 to 0.96) in the neighborhood increased physical activity in leisure time. The evidence of this study shows that neighborhood environment may influence the physical activity practice in leisure time and should be considered in future interventions and health promotion strategies.

Microscopic analysis of octupole shape transitions in neutron-rich actinides with relativistic energy density functional

NASA Astrophysics Data System (ADS)

Xu, Zhong; Li, Zhi-Pan

2017-12-01

Quadrupole and octupole deformation energy surfaces, low-energy excitation spectra, and electric transition rates in eight neutron-rich isotopic chains - Ra, Th, U, Pu, Cm, Cf, Fm, and No - are systematically analyzed using a quadrupole-octupole collective Hamiltonian model, with parameters determined by constrained reflection-asymmetric and axially-symmetric relativistic mean-field calculations based on the PC-PK1 energy density functional. The theoretical results of low-lying negative-parity bands, odd-even staggering, average octupole deformations ⟨β 3⟩, and show evidence of a shape transition from nearly spherical to stable octupole-deformed, and finally octupole-soft equilibrium shapes in the neutron-rich actinides. A microscopic mechanism for the onset of stable octupole deformation is also discussed in terms of the evolution of single-nucleon orbitals with deformation. Supported by National Natural Science Foundation of China (11475140, 11575148)

Food Insecurity and Perceived Diet Quality Among Low-Income Older Americans with Functional Limitations.

PubMed

Chang, Yunhee; Hickman, Haley

2018-05-01

To evaluate how functional limitations are associated with food insecurity and perceived diet quality in low-income older Americans. Nationwide repeated cross-sectional surveys regarding health and nutritional status. The National Health and Nutrition Examination Surveys, 2007-2008, 2009-2010, and 2011-2012. Individuals aged ≥65 years with household incomes ≤130% of the federal poverty level (n = 1,323). Dependent variables included dichotomous indicators of food insecurity and poor-quality diet, measured with the household food security survey module and respondents' own ratings, respectively. Independent variable was presence of limitations in physical functioning. Weighted logistic regressions with nested controls and interaction terms. Functional limitations in low-income older adults were associated with 1.69 times higher odds of food insecurity (P < .01) and 1.65 times higher odds of poor-quality diet (P < .01) after accounting for individuals' health care needs and socioeconomic conditions. These associations were greatest among those living alone (odds ratio = 3.38 for food insecurity; 3.07 for poor-quality diet; P < .05) and smallest among those living with a partner. Low-income older adults who live alone with functional limitations are exposed to significant nutritional risk. Resources should be directed to facilitating their physical access to healthful foods. Copyright © 2017 Society for Nutrition Education and Behavior. Published by Elsevier Inc. All rights reserved.

Handling times and saturating transmission functions in a snail-worm symbiosis.

PubMed

Hopkins, Skylar R; McGregor, Cari M; Belden, Lisa K; Wojdak, Jeremy M

2018-06-16

All dynamic species interaction models contain an assumption that describes how contact rates scale with population density. Choosing an appropriate contact-density function is important, because different functions have different implications for population dynamics and stability. However, this choice can be challenging, because there are many possible functions, and most are phenomenological and thus difficult to relate to underlying ecological processes. Using one such phenomenological function, we described a nonlinear relationship between field transmission rates and host density in a common snail-oligochaete symbiosis. We then used a well-known contact function from predator-prey models, the Holling Type II functional response, to describe and predict host snail contact rates in the laboratory. The Holling Type II functional response accurately described both the nonlinear contact-density relationship and the average contact duration that we observed. Therefore, we suggest that contact rates saturate with host density in this system because each snail contact requires a non-instantaneous handling time, and additional possible contacts do not occur during that handling time. Handling times and nonlinear contact rates might also explain the nonlinear relationship between symbiont transmission and snail density that we observed in the field, which could be confirmed by future work that controls for other potential sources of seasonal variation in transmission rates. Because most animal contacts are not instantaneous, the Holling Type II functional response might be broadly relevant to diverse host-symbiont systems.

Metabolic Syndrome Biomarkers Predict Lung Function Impairment

PubMed Central

Naveed, Bushra; Weiden, Michael D.; Kwon, Sophia; Gracely, Edward J.; Comfort, Ashley L.; Ferrier, Natalia; Kasturiarachchi, Kusali J.; Cohen, Hillel W.; Aldrich, Thomas K.; Rom, William N.; Kelly, Kerry; Prezant, David J.

2012-01-01

Rationale: Cross-sectional studies demonstrate an association between metabolic syndrome and impaired lung function. Objectives: To define if metabolic syndrome biomarkers are risk factors for loss of lung function after irritant exposure. Methods: A nested case-control study of Fire Department of New York personnel with normal pre–September 11th FEV1 and who presented for subspecialty pulmonary evaluation before March 10, 2008. We correlated metabolic syndrome biomarkers obtained within 6 months of World Trade Center dust exposure with subsequent FEV1. FEV1 at subspecialty pulmonary evaluation within 6.5 years defined disease status; cases had FEV1 less than lower limit of normal, whereas control subjects had FEV1 greater than or equal to lower limit of normal. Measurements and Main Results: Clinical data and serum sampled at the first monitoring examination within 6 months of September 11, 2001, assessed body mass index, heart rate, serum glucose, triglycerides and high-density lipoprotein (HDL), leptin, pancreatic polypeptide, and amylin. Cases and control subjects had significant differences in HDL less than 40 mg/dl with triglycerides greater than or equal to 150 mg/dl, heart rate greater than or equal to 66 bpm, and leptin greater than or equal to 10,300 pg/ml. Each increased the odds of abnormal FEV1 at pulmonary evaluation by more than twofold, whereas amylin greater than or equal to 116 pg/ml decreased the odds by 84%, in a multibiomarker model adjusting for age, race, body mass index, and World Trade Center arrival time. This model had a sensitivity of 41%, a specificity of 86%, and a receiver operating characteristic area under the curve of 0.77. Conclusions: Abnormal triglycerides and HDL and elevated heart rate and leptin are independent risk factors of greater susceptibility to lung function impairment after September 11, 2001, whereas elevated amylin is protective. Metabolic biomarkers are predictors of lung disease, and may be useful for assessing risk of impaired lung function in response to particulate inhalation. PMID:22095549

Ethnic density of regions and psychiatric disorders among ethnic minority individuals.

PubMed

Emerson, Scott Daniel; Minh, Anita; Guhn, Martin

2018-03-01

Ethnic minorities form an increasingly large proportion of Canada's population. Living in areas of greater ethnic density may help protect mental health among ethnic minorities through psychosocial pathways such as accessibility to culturally appropriate provision of mental health care, less discrimination and a greater sense of belonging. Mood and anxiety disorders are common psychiatric disorders. This study examined whether ethnic density of regions was related to mood and anxiety disorders among ethnic minorities in Canada. Responses by ethnic minority individuals to the 2011-2014 administrations of the Canadian Community Health Survey ( n =  33,201) were linked to health region ethnic density data. Multilevel logistic regression was employed to model the odds of having mood and/or anxiety disorders associated with increasing region-level ethnic density and to examine whether sense of community belonging helped explain variance in such associations. Analyses were adjusted for individual-level demographic factors as well as region-level socio-economic factors. Higher ethnic density related to lower odds of mood and/or anxiety disorders for Canadian-born (but not foreign-born) ethnic minorities. Sense of community belonging did not help explain such associations, but independently related to lower odds of mood and/or anxiety disorders. These findings remained after adjusting for regional population density and after excluding (rural/remote) regions of very low ethnic density. Ethnic density of regions in Canada may be an important protective factor against mental illness among Canadian-born ethnic minorities. It is important to better understand how, and for which specific ethno-cultural groups, ethnic density may influence mental health.

Racial Differences in Quantitative Measures of Area and Volumetric Breast Density

PubMed Central

McCarthy, Anne Marie; Keller, Brad M.; Pantalone, Lauren M.; Hsieh, Meng-Kang; Synnestvedt, Marie; Conant, Emily F.; Armstrong, Katrina; Kontos, Despina

2016-01-01

Abstract Background: Increased breast density is a strong risk factor for breast cancer and also decreases the sensitivity of mammographic screening. The purpose of our study was to compare breast density for black and white women using quantitative measures. Methods: Breast density was assessed among 5282 black and 4216 white women screened using digital mammography. Breast Imaging-Reporting and Data System (BI-RADS) density was obtained from radiologists’ reports. Quantitative measures for dense area, area percent density (PD), dense volume, and volume percent density were estimated using validated, automated software. Breast density was categorized as dense or nondense based on BI-RADS categories or based on values above and below the median for quantitative measures. Logistic regression was used to estimate the odds of having dense breasts by race, adjusted for age, body mass index (BMI), age at menarche, menopause status, family history of breast or ovarian cancer, parity and age at first birth, and current hormone replacement therapy (HRT) use. All statistical tests were two-sided. Results: There was a statistically significant interaction of race and BMI on breast density. After accounting for age, BMI, and breast cancer risk factors, black women had statistically significantly greater odds of high breast density across all quantitative measures (eg, PD nonobese odds ratio [OR] = 1.18, 95% confidence interval [CI] = 1.02 to 1.37, P = .03, PD obese OR = 1.26, 95% CI = 1.04 to 1.53, P = .02). There was no statistically significant difference in BI-RADS density by race. Conclusions: After accounting for age, BMI, and other risk factors, black women had higher breast density than white women across all quantitative measures previously associated with breast cancer risk. These results may have implications for risk assessment and screening. PMID:27130893

Communication: Effect of density on the physical aging of pressure-densified polymethylmethacrylate

NASA Astrophysics Data System (ADS)

Casalini, R.; Roland, C. M.

2017-09-01

The rate of physical aging of glassy polymethylmethacrylate (PMMA), followed from the change in the secondary relaxation with aging, is found to be independent of the density, the latter controlled by the pressure during glass formation. Thus, the aging behavior of the secondary relaxation is the same whether the glass is more compacted or less dense than the corresponding equilibrium liquid. This equivalence in aging of glasses formed under different pressures indicates that local packing is the dominant variable governing the glassy dynamics. The fact that pressure densification yields different glass structures is at odds with a model for non-associated materials having dynamic properties exhibited by PMMA, such as density scaling of the relaxation time and isochronal superposition of the relaxation dispersion.

Linear-response time-dependent density-functional theory with pairing fields.

PubMed

Peng, Degao; van Aggelen, Helen; Yang, Yang; Yang, Weitao

2014-05-14

Recent development in particle-particle random phase approximation (pp-RPA) broadens the perspective on ground state correlation energies [H. van Aggelen, Y. Yang, and W. Yang, Phys. Rev. A 88, 030501 (2013), Y. Yang, H. van Aggelen, S. N. Steinmann, D. Peng, and W. Yang, J. Chem. Phys. 139, 174110 (2013); D. Peng, S. N. Steinmann, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 104112 (2013)] and N ± 2 excitation energies [Y. Yang, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 224105 (2013)]. So far Hartree-Fock and approximated density-functional orbitals have been utilized to evaluate the pp-RPA equation. In this paper, to further explore the fundamentals and the potential use of pairing matrix dependent functionals, we present the linear-response time-dependent density-functional theory with pairing fields with both adiabatic and frequency-dependent kernels. This theory is related to the density-functional theory and time-dependent density-functional theory for superconductors, but is applied to normal non-superconducting systems for our purpose. Due to the lack of the proof of the one-to-one mapping between the pairing matrix and the pairing field for time-dependent systems, the linear-response theory is established based on the representability assumption of the pairing matrix. The linear response theory justifies the use of approximated density-functionals in the pp-RPA equation. This work sets the fundamentals for future density-functional development to enhance the description of ground state correlation energies and N ± 2 excitation energies.

Effectiveness of a Seat Pad in Reducing Back Pain in Long-Distance Drivers Deployed to Kuwait, October 2008-May 2009

DTIC Science & Technology

2009-12-01

Bovenzi and Hulshof , 199970 ) Summary Prevalence Odds Summary Incidence I Disorder Studies (n) Ratio (Vibration Exposed! Density Ratio (Vibration...Ratios for Low Back Pain among Tractor Drivers as a Function of Whole Body Vibration Exposure (Bovenzi and Hulshof 19997°) (c) The most recent...Tiemessen I.J.H., Hulshof C.T.l, and Frings-Dresen M.H.W. 2008. Low back pain in drivers exposed to whole body vibration: analysis of a dose-response

Impact of Urban Sprawl on Overweight, Obesity, and Physical Activity in Sydney, Australia

PubMed Central

Garden, Frances L.

2008-01-01

Obesity and inadequate physical activity are major risk factors for many diseases. The built environment plays an important role in influencing participation in physical activity. We aimed to determine whether urban sprawl in Sydney, Australia is associated with overweight/obesity and levels of physical activity. We used a cross-sectional multilevel study design to relate urban sprawl (based on population density) measured at an area level to overweight/obesity and levels of physical activity measured at an individual level whilst controlling for individual and area level covariates in metropolitan Sydney. Individual level data were obtained from the 2002 and 2003 New South Wales Population Health Survey. We had information on 7,290 respondents. The mean population density was 2,168 persons per square kilometer (standard deviation = 1,741, range = 218–7,045). After controlling for individual and area level covariates, for an inter-quartile increase in sprawl, the odds of being overweight was 1.26 (95% CI = 1.10–1.44), the odds of being obese was 1.47 (95% CI = 1.24–1.75), the odds of inadequate physical activity was 1.38 (95% CI = 1.21–1.57), and the odds of not spending any time walking during the past week was 1.58 (95% CI = 1.28–1.93). Living in more sprawling suburbs increases the risk of overweight/obesity and inadequate physical activity despite the relatively low levels of urban sprawl in metropolitan Sydney. Modifications to the urban environment to increase physical activity may be worthwhile. PMID:19052877

Invertibility of retarded response functions for Laplace transformable potentials: Application to one-body reduced density matrix functional theory.

PubMed

Giesbertz, K J H

2015-08-07

A theorem for the invertibility of arbitrary response functions is presented under the following conditions: the time dependence of the potentials should be Laplace transformable and the initial state should be a ground state, though it might be degenerate. This theorem provides a rigorous foundation for all density-functional-like theories in the time-dependent linear response regime. Especially for time-dependent one-body reduced density matrix (1RDM) functional theory, this is an important step forward, since a solid foundation has currently been lacking. The theorem is equally valid for static response functions in the non-degenerate case, so can be used to characterize the uniqueness of the potential in the ground state version of the corresponding density-functional-like theory. Such a classification of the uniqueness of the non-local potential in ground state 1RDM functional theory has been lacking for decades. With the aid of presented invertibility theorem presented here, a complete classification of the non-uniqueness of the non-local potential in 1RDM functional theory can be given for the first time.

Factors associated with the serological prevalence of Salmonella enterica in Greek finishing swineherds.

PubMed Central

Leontides, L. S.; Grafanakis, E.; Genigeorgis, C.

2003-01-01

Blood samples were taken from 50 finishing pigs at 90-105 kg in each of 59 randomly selected farrow-to-finish herds. The sera were tested for antibodies to Salmonella enterica by the Danish mix-ELISA. Samples with an optical density of > 10% were considered to be positive. Associations between the odds of seropositivity of pigs and possible risk factors were evaluated in multivariable logistic regression models. The results of the analysis indicated that pigs fed non-pelleted dry or wet ration had 11 (P = 0.0004) or 9 (P = 0.02) times, respectively, lower odds of seropositivity than those fed pelleted ration. The risk of seropositivity was 4 (P = 0.0006) times higher in pigs fed a combination of chlortetracycline, procaine penicillin and sulphamethazine during fattening than in those fed an approved growth promotor or a probiotic. PMID:12948357

Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bowman, David N.; Asher, Jason C.; Fischer, Sean A.

2017-01-01

Threemeso-substituted tetrapyridyl porphyrins (free base, Ni(ii), and Cu(ii)) were investigated for their optical limiting (OL) capabilities using real-time (RT-), linear-response (LR-), and quadratic-response (QR-) time-dependent density functional theory (TDDFT) methods.

Fermionic currents in AdS spacetime with compact dimensions

NASA Astrophysics Data System (ADS)

Bellucci, S.; Saharian, A. A.; Vardanyan, V.

2017-09-01

We derive a closed expression for the vacuum expectation value (VEV) of the fermionic current density in a (D +1 )-dimensional locally AdS spacetime with an arbitrary number of toroidally compactified Poincaré spatial dimensions and in the presence of a constant gauge field. The latter can be formally interpreted in terms of a magnetic flux treading the compact dimensions. In the compact subspace, the field operator obeys quasiperiodicity conditions with arbitrary phases. The VEV of the charge density is zero and the current density has nonzero components along the compact dimensions only. They are periodic functions of the magnetic flux with the period equal to the flux quantum and tend to zero on the AdS boundary. Near the horizon, the effect of the background gravitational field is small and the leading term in the corresponding asymptotic expansion coincides with the VEV for a massless field in the locally Minkowski bulk. Unlike the Minkowskian case, in the system consisting of an equal number of fermionic and scalar degrees of freedom, with same masses, charges and phases in the periodicity conditions, the total current density does not vanish. In these systems, the leading divergences in the scalar and fermionic contributions on the horizon are canceled and, as a consequence of that, the charge flux, integrated over the coordinate perpendicular to the AdS boundary, becomes finite. We show that in odd spacetime dimensions the fermionic fields realizing two inequivalent representations of the Clifford algebra and having equal phases in the periodicity conditions give the same contribution to the VEV of the current density. Combining the contributions from these fields, the current density in odd-dimensional C -,P - and T -symmetric models are obtained. As an application, we consider the ground state current density in curved carbon nanotubes described in terms of a (2 +1 )-dimensional effective Dirac model.

Poor Sleep Quality and Functional Decline in Older Women

PubMed Central

Spira, Adam P.; Covinsky, Kenneth; Rebok, George W.; Punjabi, Naresh M.; Stone, Katie L.; Hillier, Teresa A.; Ensrud, Kristine; Yaffe, Kristine

2012-01-01

OBJECTIVES To determine whether objectively measured sleep quality predicts five-year incident instrumental activities of daily living (IADL) impairment and decline in grip strength and gait speed in older women. DESIGN Prospective cohort SETTING Participants’ homes, Study of Osteoporotic Fractures sites PARTICIPANTS 817 women (mean 82.4 years at baseline) MEASUREMENTS Participants completed 4.1 ±0.7 nights of wrist actigraphy at baseline, and measures of IADL impairment, grip strength, and gait speed at baseline and five-year follow-up. RESULTS After five years of follow-up, approximately 41% of participants had incident impairment in ≥1 IADL. The quartile of women with the shortest total sleep time had a 93% greater odds of incident IADL impairment than the longest sleepers (adjusted odds ratio (AOR) = 1.93, 95% confidence interval (CI) 1.25, 2.97). Similarly, the quartile of women with the lowest sleep efficiency had a 65% greater odds of impairment than those with the highest (AOR = 1.65, 95% CI 1.06, 2.57). Women in the shortest total sleep time quartile had double the odds of declining grip strength, compared to those with the longest total sleep time (AOR = 1.97, 95% CI 1.17, 3.32). Finally, women in the quartiles with the most wake after sleep onset and the lowest sleep efficiency had an approximately 90% greater odds of grip strength decline than those with the least wake after sleep onset (AOR = 1.90, 95% CI 1.11, 3.24) and sleep efficiency (AOR = 1.92, 95% CI 1.12, 3.29). CONCLUSION Findings indicate that shorter sleep duration, greater wake after sleep onset, and lower sleep efficiency are risk factors for functional or physical decline in older women. PMID:22690985

Ethnic density as a buffer for psychotic experiences: findings from a national survey (EMPIRIC).

PubMed

Das-Munshi, Jayati; Bécares, Laia; Boydell, Jane E; Dewey, Michael E; Morgan, Craig; Stansfeld, Stephen A; Prince, Martin J

2012-10-01

Aetiological mechanisms underlying ethnic density associations with psychosis remain unclear. To assess potential mechanisms underlying the observation that minority ethnic groups experience an increased risk of psychosis when living in neighbourhoods of lower own-group density. Multilevel analysis of nationally representative community-level data (from the Ethnic Minorities Psychiatric Illness Rates in the Community survey), which included the main minority ethnic groups living in England, and a White British group. Structured instruments assessed discrimination, chronic strains and social support. The Psychosis Screening Questionnaire ascertained psychotic experiences. For every ten percentage point reduction in own-group density, the relative odds of reporting psychotic experiences increased 1.07 times (95% CI 1.01-1.14, P = 0.03 (trend)) for the total minority ethnic sample. In general, people living in areas of lower own-group density experienced greater social adversity that was in turn associated with reporting psychotic experiences. People resident in neighbourhoods of higher own-group density experience 'buffering' effects from the social risk factors for psychosis.

Odd-frequency superconducting pairing and subgap density of states at the edge of a two-dimensional topological insulator without magnetism

NASA Astrophysics Data System (ADS)

Cayao, Jorge; Black-Schaffer, Annica M.

2017-10-01

We investigate the emergence and consequences of odd-frequency spin-triplet s -wave pairing in superconducting hybrid junctions at the edge of a two-dimensional topological insulator without any magnetism. More specifically, we consider several different normal-superconductor hybrid systems at the topological insulator edge, where spin-singlet s -wave superconducting pairing is proximity induced from an external conventional superconductor. We perform fully analytical calculations and show that odd-frequency mixed spin-triplet s -wave pairing arises due to the unique spin-momentum locking in the topological insulator edge state and the naturally nonconstant pairing potential profile in hybrid systems. Importantly, we establish a one-to-one correspondence between the local density of states (LDOS) at low energies and the odd-frequency spin-triplet pairing in NS, NSN, and SNS junctions along the topological insulator edge; at interfaces the enhancement in the LDOS can directly be attributed to the contribution of odd-frequency pairing. Furthermore, in SNS junctions we show that the emergence of the zero-energy LDOS peak at the superconducting phase ϕ =π is associated purely with odd-frequency pairing in the middle of the junction.

Coital frequency and infertility: which male factors predict less frequent coitus among infertile couples?

PubMed

Perlis, Nathan; Lo, Kirk C; Grober, Ethan D; Spencer, Leia; Jarvi, Keith

2013-08-01

To determine the coital frequency among infertile couples and which factors are associated with less frequent coitus. Cross-sectional study. Tertiary-level male infertility clinic. A total of 1,298 infertile men. Administration of computer-based survey, semen analysis, and serum hormone evaluation. Monthly coital frequency. A total of 1,298 patients presented to clinic for infertility consultation and completed the computer-based survey. The median male age was 35 years (interquartile range [IQR] 32-39 years) and the median duration of infertility was 2 years (IQR 1-4 years) before consultation. Median monthly coital frequency was seven (IQR 5-10; range 0-40); 24% of couples were having intercourse ≤ 4 times per month. Overall, 0.6%, 2.7%, 4.8%, 5.8%, and 10.8% of the men reported having intercourse 0, 1, 2, 3, and 4 times per month, respectively. When simultaneously taking into account the influence of age, libido, erectile function, and semen volume on coital frequency, older patients had 1.05 times higher odds (per year of age) of less frequent coitus (odds ratio 1.05, 95% confidence interval 1.03-1.08). In addition, patients with better erectile function had 1.12 times higher odds (per point on Sexual Health Inventory for Men scale) of more frequent coitus (odds ratio 1.12, 95% confidence interval 1.09-1.18). Similar to the general population, most infertile couples report having coitus more than four times per month. Older male age and erectile dysfunction are independent risk factors for less frequent coitus among infertile men, which could have an impact on fertility. Coital frequency should be considered in infertility assessments. Copyright © 2013 American Society for Reproductive Medicine. Published by Elsevier Inc. All rights reserved.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Escartín, J. M.; CNRS, UMR5152, F-31062 Toulouse Cedex; Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, J.J. Thomson Avenue, Cambridge CB3 0HE

Time-Dependent Density-Functional Theory (TDDFT) is a well-established theoretical approach to describe and understand irradiation processes in clusters and molecules. However, within the so-called adiabatic local density approximation (ALDA) to the exchange-correlation (xc) potential, TDDFT can show insufficiencies, particularly in violently dynamical processes. This is because within ALDA the xc potential is instantaneous and is a local functional of the density, which means that this approximation neglects memory effects and long-range effects. A way to go beyond ALDA is to use Time-Dependent Current-Density-Functional Theory (TDCDFT), in which the basic quantity is the current density rather than the density as in TDDFT.more » This has been shown to offer an adequate account of dissipation in the linear domain when the Vignale-Kohn (VK) functional is used. Here, we go beyond the linear regime and we explore this formulation in the time domain. In this case, the equations become very involved making the computation out of reach; we hence propose an approximation to the VK functional which allows us to calculate the dynamics in real time and at the same time to keep most of the physics described by the VK functional. We apply this formulation to the calculation of the time-dependent dipole moment of Ca, Mg and Na{sub 2}. Our results show trends similar to what was previously observed in model systems or within linear response. In the non-linear domain, our results show that relaxation times do not decrease with increasing deposited excitation energy, which sets some limitations to the practical use of TDCDFT in such a domain of excitations.« less

Subsystem real-time time dependent density functional theory.

PubMed

Krishtal, Alisa; Ceresoli, Davide; Pavanello, Michele

2015-04-21

We present the extension of Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) to real-time Time Dependent Density Functional Theory (rt-TDDFT). FDE is a DFT-in-DFT embedding method that allows to partition a larger Kohn-Sham system into a set of smaller, coupled Kohn-Sham systems. Additional to the computational advantage, FDE provides physical insight into the properties of embedded systems and the coupling interactions between them. The extension to rt-TDDFT is done straightforwardly by evolving the Kohn-Sham subsystems in time simultaneously, while updating the embedding potential between the systems at every time step. Two main applications are presented: the explicit excitation energy transfer in real time between subsystems is demonstrated for the case of the Na4 cluster and the effect of the embedding on optical spectra of coupled chromophores. In particular, the importance of including the full dynamic response in the embedding potential is demonstrated.

Excitation energies from range-separated time-dependent density and density matrix functional theory.

PubMed

Pernal, Katarzyna

2012-05-14

Time-dependent density functional theory (TD-DFT) in the adiabatic formulation exhibits known failures when applied to predicting excitation energies. One of them is the lack of the doubly excited configurations. On the other hand, the time-dependent theory based on a one-electron reduced density matrix functional (time-dependent density matrix functional theory, TD-DMFT) has proven accurate in determining single and double excitations of H(2) molecule if the exact functional is employed in the adiabatic approximation. We propose a new approach for computing excited state energies that relies on functionals of electron density and one-electron reduced density matrix, where the latter is applied in the long-range region of electron-electron interactions. A similar approach has been recently successfully employed in predicting ground state potential energy curves of diatomic molecules even in the dissociation limit, where static correlation effects are dominating. In the paper, a time-dependent functional theory based on the range-separation of electronic interaction operator is rigorously formulated. To turn the approach into a practical scheme the adiabatic approximation is proposed for the short- and long-range components of the coupling matrix present in the linear response equations. In the end, the problem of finding excitation energies is turned into an eigenproblem for a symmetric matrix. Assignment of obtained excitations is discussed and it is shown how to identify double excitations from the analysis of approximate transition density matrix elements. The proposed method used with the short-range local density approximation (srLDA) and the long-range Buijse-Baerends density matrix functional (lrBB) is applied to H(2) molecule (at equilibrium geometry and in the dissociation limit) and to Be atom. The method accounts for double excitations in the investigated systems but, unfortunately, the accuracy of some of them is poor. The quality of the other excitations is in general much better than that offered by TD-DFT-LDA or TD-DMFT-BB approximations if the range-separation parameter is properly chosen. The latter remains an open problem.

Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory.

PubMed

Sissay, Adonay; Abanador, Paul; Mauger, François; Gaarde, Mette; Schafer, Kenneth J; Lopata, Kenneth

2016-09-07

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.

Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sissay, Adonay; Abanador, Paul; Mauger, François

2016-09-07

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagatingmore » the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.« less

Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory.

PubMed

Kasper, Joseph M; Lestrange, Patrick J; Stetina, Torin F; Li, Xiaosong

2018-04-10

X-ray absorption spectroscopy is a powerful technique to probe local electronic and nuclear structure. There has been extensive theoretical work modeling K-edge spectra from first principles. However, modeling L-edge spectra directly with density functional theory poses a unique challenge requiring further study. Spin-orbit coupling must be included in the model, and a noncollinear density functional theory is required. Using the real-time exact two-component method, we are able to variationally include one-electron spin-orbit coupling terms when calculating the absorption spectrum. The abilities of different basis sets and density functionals to model spectra for both closed- and open-shell systems are investigated using SiCl 4 and three transition metal complexes, TiCl 4 , CrO 2 Cl 2 , and [FeCl 6 ] 3- . Although we are working in the real-time framework, individual molecular orbital transitions can still be recovered by projecting the density onto the ground state molecular orbital space and separating contributions to the time evolving dipole moment.

Rupture Synchronicity in Complex Fault Systems

NASA Astrophysics Data System (ADS)

Milner, K. R.; Jordan, T. H.

2013-12-01

While most investigators would agree that the timing of large earthquakes within a fault system depends on stress-mediated interactions among its elements, much of the debate relevant to time-dependent forecasting has been centered on single-fault concepts, such as characteristic earthquake behavior. We propose to broaden this discussion by quantifying the multi-fault concept of rupture synchronicity. We consider a finite set of small, fault-spanning volumes {Vk} within a fault system of arbitrary (fractal) complexity. We let Ck be the catalog of length tmax comprising Nk discrete times {ti(k)} that mark when the kth volume participates in a rupture of magnitude > M. The main object of our analysis is the complete set of event time differences {τij(kk') = ti(k) - tj(k')}, which we take to be a random process with an expected density function ρkk'(t). When k = k', we call this function the auto-catalog density function (ACDF); when k ≠ k', we call it the cross-catalog density function (CCDF). The roles of the ACDF and CCDF in synchronicity theory are similar to those of autocorrelation and cross-correlation functions in time-series analysis. For a renewal process, the ACDF can be written in terms of convolutions of the interevent-time distribution, and many of its properties (e.g., large-t asymptote) can be derived analytically. The interesting information in the CCDF, like that in the ACDF, is concentrated near t = 0. If two catalogs are completely asynchronous, the CCDF collapses to an asymptote given by the harmonic mean of the ACDF asymptotes. Synchronicity can therefore be characterized by the variability of the CCDF about this asymptote. The brevity of instrumental catalogs makes the identification of synchronicity at large M difficult, but we will illustrate potentially interesting behaviors through the analysis of a million-year California catalog generated by the earthquake simulator, RSQSim (Deiterich & Richards-Dinger, 2010), which we sampled at a dozen fault-spanning volumes. At the magnitude threshold M = 7, the ACDF can be well fit by renewal models with fairly small aperiodicity parameters (α < 0.2) for all fault volumes but one (on the San Jacinto fault). At interseismic (Reid) time scales, we observe pairs of fault segments that are tightly locked, such as the Cholame and Carrizo sections of the San Andreas Fault (SAF), where the CCDF and two ACDFs are nearly equal; segments out of phase (Carrizo-SAF/Coachella-SAF and Coachella-SAF/San Jacinto), where the CCDF variation is an odd function of time; and segments where events are in phase with integer ratios of recurrence times (2:1 synchronicity of Coachella-SAF/Mojave-SAF and Carrizo-SAF/Mojave-SAF). At near-seismic (Omori) time scales, we observe various modes of clustering, triggering, and shadowing in RSQSim catalogs; e.g., events on Mojave-SAF trigger Garlock events, and events on Coachella-SAF shut down events on San Jacinto. Therefore, despite its geometrical complexity and multiplicity of time scales, the RSQSim model of the San Andreas fault system exhibits a variety of synchronous behaviors that increase the predictability of large ruptures within the system. A key question for earthquake forecasting is whether the real San Andreas system is equally, or much less, synchronous.

Transversity 2005

NASA Astrophysics Data System (ADS)

Barone, Vincenzo; Ratcliffe, Philip G.

Introduction. Purpose and status of the Italian Transversity Project / F. Bradamante -- Opening lecture. Transversity / M. Anselmino -- Experimental lectures. Azimuthal single-spin asymmetries from polarized and unpolarized hydrogen targets at HERMES / G. Schnell (for the HERMES Collaboration). Collins and Sivers asymmetries on the deuteron from COMPASS data / I. Horn (for the COMPASS Collaboration). First measurement of interference fragmentation on a transversely polarized hydrogen target / P. B. van der Nat (for the HERMES Collaboration). Two-hadron asymmetries at the COMPASS experiment / A. Mielech (for the COMPASS Collaboration). Measurements of chiral-odd fragmentation functions at Belle / R. Seidl ... [et al.]. Lambda asymmetries / A. Ferrero (for the COMPASS Collaboration). Transverse spin at PHENIX: results and prospects / C. Aidala (for the PHENIX Collaboration). Transverse spin and RHIC / L. Bland. Studies of transverse spin effects at JLab / H. Avakian ... [et al.] (for the CLAS Collaboration). Neutron transversity at Jefferson Lab / J. P. Chen ... [et al.] (for the Jefferson Lab Hall A Collaboration). PAX: polarized antiproton experiments / M. Contalbrigo. Single and double spin N-N interactions at GSI / M. Maggiora (for the ASSIA Collaboration). Spin filtering in storage rings / N. N. Nikolaev & F. F. Pavlov -- Theory lectures. Single-spin asymmetries and transversity in QCD / S. J. Brodsky. The relativistic hydrogen atom: a theoretical laboratory for structure functions / X. Artru & K. Benhizia. GPD's and SSA's / M. Burkardt. Time reversal odd distribution functions in chiral models / A. Drago. Soffer bound and transverse spin densities from lattice QCD / M. Diehl ... [et al.]. Single-spin asymmetries and Qiu-Sterman effect(s) / A. Bacchetta. Sivers function: SIDIS data, fits and predictions / M. Anselmino ... [et al.]. Twist-3 effects in semi-inclusive deep inelastic scattering / M. Schlegel, K. Goeke & A. Metz. Quark and gluon Sivers functions / I. Schmidt. Sivers effect in semi-inclusive deeply inelastic scattering and Drell-Yan / J. C. Collins ... [et al.]. Helicity formalism and spin asymmetries in hadronic processes / M. Anselmino ... [et al.]. Including Cahn and Sivers effects into event generators / A. Kotzinian. Comparing extractions of Sivers functions / M. Anselmino ... [et al.]. Anomalous Drell-Yan asymmetry from hadronic or QCD vacuum effects / D. Boer. "T-odd" effects in transverse spin and azimuthal asymmetries in SIDIS / L. P. Gamberg & G. R. Goldstein. T-odd effects in unpolarized Drell-Yan scattering / G. R. Goldstein & L. P. Gamberg. Alternative approaches to transversity: how convenient and feasible are they? / M. Radici. Relations between single and double transverse asymmetries / O. V. Teryaev. Cross sections, error bars and event distributions in simulated Drell-Yan azimuthal asymmetry measurements / A. Bianconi. Next-to-leading order QCD corrections for transversely polarized pp and p¯p collisions / A. Mukherjee, M. Stratmann & W. Vogelsang. Double transverse-spin asymmetries in Drell-Yan and J/[symbol] production from proton-antiproton collisions / M. Guzzi ... [et al.]. The quark-quark correlator: theory and phenomenology / E. Di Salvo. Chiral quark model spin filtering mechanism and hyperon polarization / S. M. Troshin & N. E. Tyurin -- Closing lecture. Where we've been ... and where we're going / G. Bunce.

Time-dependent density-functional tight-binding method with the third-order expansion of electron density

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nishimoto, Yoshio, E-mail: nishimoto.yoshio@fukui.kyoto-u.ac.jp

2015-09-07

We develop a formalism for the calculation of excitation energies and excited state gradients for the self-consistent-charge density-functional tight-binding method with the third-order contributions of a Taylor series of the density functional theory energy with respect to the fluctuation of electron density (time-dependent density-functional tight-binding (TD-DFTB3)). The formulation of the excitation energy is based on the existing time-dependent density functional theory and the older TD-DFTB2 formulae. The analytical gradient is computed by solving Z-vector equations, and it requires one to calculate the third-order derivative of the total energy with respect to density matrix elements due to the inclusion of themore » third-order contributions. The comparison of adiabatic excitation energies for selected small and medium-size molecules using the TD-DFTB2 and TD-DFTB3 methods shows that the inclusion of the third-order contributions does not affect excitation energies significantly. A different set of parameters, which are optimized for DFTB3, slightly improves the prediction of adiabatic excitation energies statistically. The application of TD-DFTB for the prediction of absorption and fluorescence energies of cresyl violet demonstrates that TD-DFTB3 reproduced the experimental fluorescence energy quite well.« less

Time-dependent density-functional tight-binding method with the third-order expansion of electron density.

PubMed

Nishimoto, Yoshio

2015-09-07

We develop a formalism for the calculation of excitation energies and excited state gradients for the self-consistent-charge density-functional tight-binding method with the third-order contributions of a Taylor series of the density functional theory energy with respect to the fluctuation of electron density (time-dependent density-functional tight-binding (TD-DFTB3)). The formulation of the excitation energy is based on the existing time-dependent density functional theory and the older TD-DFTB2 formulae. The analytical gradient is computed by solving Z-vector equations, and it requires one to calculate the third-order derivative of the total energy with respect to density matrix elements due to the inclusion of the third-order contributions. The comparison of adiabatic excitation energies for selected small and medium-size molecules using the TD-DFTB2 and TD-DFTB3 methods shows that the inclusion of the third-order contributions does not affect excitation energies significantly. A different set of parameters, which are optimized for DFTB3, slightly improves the prediction of adiabatic excitation energies statistically. The application of TD-DFTB for the prediction of absorption and fluorescence energies of cresyl violet demonstrates that TD-DFTB3 reproduced the experimental fluorescence energy quite well.

Tight-binding approximations to time-dependent density functional theory — A fast approach for the calculation of electronically excited states

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rüger, Robert, E-mail: rueger@scm.com; Department of Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam; Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Linnéstr. 2, 04103 Leipzig

2016-05-14

We propose a new method of calculating electronically excited states that combines a density functional theory based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional based tight binding (TD-DFTB) approach. The new method termed time-dependent density functional theory TD-DFT+TB does not rely on the DFTB parametrization and is therefore applicable to systems involving all combinations of elements. We show that the new method yields UV/Vis absorption spectra that are in excellent agreement with computationally much more expensive TD-DFT calculations. Errors in vertical excitation energies are reduced by a factor of twomore » compared to TD-DFTB.« less

Community Context, Land Use and First Birth

PubMed Central

Ghimire, Dirgha J.; Axinn, William G.

2010-01-01

This paper examines the influence of community context and land use on the monthly odds of first birth in a society in the midst of dramatic fertility transition. The theoretical framework guiding our work predicts that proximity to non-family services should delay first births by creating opportunities for competing non-family activities and spreading new ideas that change expectations about family life. On the other hand, living in agricultural settings that provide opportunities for higher returns to the child labor should speed first births. We use a longitudinal, multilevel, mixed-method data from the Nepalese Himalayas to test these predictions. The empirical results reveal that non-family services during childhood and during early adulthood both have important independent influences on the odds of first birth. Also, as predicted, a high density of agricultural land use affects the odds of first births in the opposite direction, speeding first births. This clear pattern of contrasting effects provides important new evidence of the contextual dynamics that produce watershed changes in post-marital birth timing. PMID:20877584

Community Context, Land Use and First Birth.

PubMed

Ghimire, Dirgha J; Axinn, William G

2010-09-01

This paper examines the influence of community context and land use on the monthly odds of first birth in a society in the midst of dramatic fertility transition. The theoretical framework guiding our work predicts that proximity to non-family services should delay first births by creating opportunities for competing non-family activities and spreading new ideas that change expectations about family life. On the other hand, living in agricultural settings that provide opportunities for higher returns to the child labor should speed first births. We use a longitudinal, multilevel, mixed-method data from the Nepalese Himalayas to test these predictions. The empirical results reveal that non-family services during childhood and during early adulthood both have important independent influences on the odds of first birth. Also, as predicted, a high density of agricultural land use affects the odds of first births in the opposite direction, speeding first births. This clear pattern of contrasting effects provides important new evidence of the contextual dynamics that produce watershed changes in post-marital birth timing.

Transitioning NWChem to the Next Generation of Manycore Machines

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bylaska, Eric J.; Apra, Edoardo; Kowalski, Karol

The NorthWest Chemistry (NWChem) modeling software is a popular molecular chemistry simulation software that was designed from the start to work on massively parallel processing supercomputers[6, 28, 49]. It contains an umbrella of modules that today includes Self Consistent Field (SCF), second order Mller-Plesset perturbation theory (MP2), Coupled Cluster, multi-conguration selfconsistent eld (MCSCF), selected conguration interaction (CI), tensor contraction engine (TCE) many body methods, density functional theory (DFT), time-dependent density functional theory (TDDFT), real time time-dependent density functional theory, pseudopotential plane-wave density functional theory (PSPW), band structure (BAND), ab initio molecular dynamics, Car-Parrinello molecular dynamics, classical molecular dynamics (MD), QM/MM,more » AIMD/MM, GIAO NMR, COSMO, COSMO-SMD, and RISM solvation models, free energy simulations, reaction path optimization, parallel in time, among other capabilities[ 22]. Moreover new capabilities continue to be added with each new release.« less

Family functioning and quality of parent-adolescent relationship: cross-sectional associations with adolescent weight-related behaviors and weight status.

PubMed

Haines, Jess; Rifas-Shiman, Sheryl L; Horton, Nicholas J; Kleinman, Ken; Bauer, Katherine W; Davison, Kirsten K; Walton, Kathryn; Austin, S Bryn; Field, Alison E; Gillman, Matthew W

2016-06-14

Little is known about how factors within the general family environment are associated with weight and related behaviors among adolescents/young adults. We studied 3768 females and 2614 males, 14-24 years old in 2011, participating in the Growing Up Today Study 2. We used generalized mixed models to examine cross-sectional associations of family functioning and quality of mother- and father-adolescent relationship with adolescent/young adult weight status, disordered eating, intake of fast food and sugar-sweetened beverages, screen time, physical activity, and sleep duration. In all models, we included participant's age and family structure. Eighty percent of participants reported high family functioning and 60% and 50% of participants reported high-quality mother and father relationship, respectively. Among both males and females, high family functioning was associated with lower odds of disordered eating (adjusted odds ratio [AOR] females = 0.53; 95% Confidence Interval [CI] = 0.45-0.63; AOR males = 0.48; CI = 0.39-0.60), insufficient physical activity, i.e., less than 1 h/day, (AOR females = 0.74; CI = 0.61-0.89; AOR males = 0.73; CI = 0.58-0.92), and insufficient sleep, i.e., less than 7 h/day, (AOR females = 0.56; CI = 0.45-0.68; AOR males = 0.65; CI 0.5-0.85). High family functioning was also associated with lower odds of being overweight/obese (AOR = 0.73; CI = 0.60-0.88) and eating fast food one or more times/week (AOR = 0.74; CI = 0.61-0.89) among females only. Among females, high-quality mother and father relationship were both associated with lower odds of being overweight/obese and disordered eating, eating fast food, and insufficient sleep and the magnitude of associations were similar for mother and father relationship quality (AOR range 0.61-0.84). Among males, high-quality mother and father relationship were both associated with lower odds of disordered eating, insufficient physical activity and insufficient sleep, but only father relationship quality was associated with lower odds of overweight/obesity. Adolescents/young adults reporting high family functioning and more positive relationships with their parents reported better weight-related behaviors. For weight status, females appear to be affected equally by the quality of their relationship with both parents, whereas males may be more affected by their relationship with fathers.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saperstein, E. E., E-mail: saper@mbslab.kiae.ru; Tolokonnikov, S. V.

Recent results obtained on the basis of the self-consistent theory of finite Fermi systems by employing the energy density functional proposed by Fayans and his coauthors are surveyed. These results are compared with the predictions of Skyrme–Hartree–Fock theory involving several popular versions of the Skyrme energy density functional. Spherical nuclei are predominantly considered. The charge radii of even and odd nuclei and features of low-lying 2{sup +} excitations in semimagic nuclei are discussed briefly. The single-particle energies ofmagic nuclei are examined inmore detail with allowance for corrections to mean-field theory that are induced by particle coupling to low-lying collective surfacemore » excitations (phonons). The importance of taking into account, in this problem, nonpole (tadpole) diagrams, which are usually disregarded, is emphasized. The spectroscopic factors of magic and semimagic nuclei are also considered. In this problem, only the surface term stemming from the energy dependence induced in the mass operator by the exchange of surface phonons is usually taken into account. The volume contribution associated with the energy dependence initially present in the mass operator within the self-consistent theory of finite Fermi systems because of the exchange of high-lying particle–hole excitations is also included in the spectroscopic factor. The results of the first studies that employed the Fayans energy density functional for deformed nuclei are also presented.« less

Long-Term Pulmonary Function in Survivors of Childhood Cancer

PubMed Central

Armenian, Saro H.; Landier, Wendy; Francisco, Liton; Herrera, Claudia; Mills, George; Siyahian, Aida; Supab, Natt; Wilson, Karla; Wolfson, Julie A.; Horak, David; Bhatia, Smita

2015-01-01

Purpose This study was undertaken to determine the magnitude of pulmonary dysfunction in childhood cancer survivors when compared with healthy controls and the extent (and predictors) of decline over time. Patients and Methods Survivors underwent baseline (t1) pulmonary function tests, followed by a second comprehensive evaluation (t2) after a median of 5 years (range, 1.0 to 10.3 years). Survivors were also compared with age- and sex-matched healthy controls at t2. Results Median age at cancer diagnosis was 16.5 years (range, 0.2 to 21.9 years), and time from diagnosis to t2 was 17.1 years (range, 6.3 to 40.1 years). Compared with odds for healthy controls, the odds of restrictive defects were increased 6.5-fold (odds ratio [OR], 6.5; 95% CI, 1.5 to 28.4; P < .01), and the odds of diffusion abnormalities were increased 5.2-fold (OR, 5.2; 95% CI, 1.8 to 15.5; P < .01). Among survivors, age younger than 16 years at diagnosis (OR, 3.0; 95% CI, 1.2 to 7.8; P = .02) and exposure to more than 20 Gy chest radiation (OR, 5.6; 95% CI, 1.5 to 21.0; P = .02, referent, no chest radiation) were associated with restrictive defects. Female sex (OR, 3.9; 95% CI, 1.7 to 9.5; P < .01) and chest radiation dose (referent: no chest radiation; ≤ 20 Gy: OR, 6.4; 95% CI, 1.7 to 24.4; P < .01; > 20 Gy: OR, 11.3; 95% CI, 2.6 to 49.5; P < .01) were associated with diffusion abnormalities. Among survivors with normal pulmonary function tests at t1, females and survivors treated with more than 20 Gy chest radiation demonstrated decline in diffusion function over time. Conclusion Childhood cancer survivors exposed to pulmonary-toxic therapy are significantly more likely to have restrictive and diffusion defects when compared with healthy controls. Diffusion capacity declines with time after exposure to pulmonary-toxic therapy, particularly among females and survivors treated with high-dose chest radiation. These individuals could benefit from subsequent monitoring. PMID:25847925

Time dependent density functional calculation of plasmon response in clusters

NASA Astrophysics Data System (ADS)

Wang, Feng; Zhang, Feng-Shou; Eric, Suraud

2003-02-01

We have introduced a theoretical scheme for the efficient description of the optical response of a cluster based on the time-dependent density functional theory. The practical implementation is done by means of the fully fledged time-dependent local density approximation scheme, which is solved directly in the time domain without any linearization. As an example we consider the simple Na2 cluster and compute its surface plasmon photoabsorption cross section, which is in good agreement with the experiments.

The association between exposure to the oil and gas industry and beef calf mortality in Western Canada.

PubMed

Waldner, Cheryl L

2008-01-01

Researchers assessed the association between exposure to emissions from oil and gas field facilities and newborn calf survival and health status by determining the risks of calf mortality and treatment reported for 27,511 beef calves born to cows in 203 herds, which were followed from the beginning of the 2001 breeding season through the 2002 calving season. They prospectively measured exposures to sulfur dioxide, hydrogen sulfide, and volatile organic compounds (VOCs) by using data from passive air monitors. They also used the density of oil and gas well sites surrounding each pasture as an additional measure of exposure. The researchers found that well-site density as well as exposures to hydrogen sulfide and VOCs measured as benzene or toluene were not associated with the odds of calf mortality in the first 3 months of life. After adjusting for cow-and herd-level risk factors, they found that exposure to sulfur dioxide near the time of calving was associated with an increased risk of calf mortality during this period. Exposure to sulfur dioxide in the 3-month period before calving was most suggestive of a causal exposure-response relationship (the odds ratio for every 1 ppb increase in sulfur dioxide=1.32; 95% confidence interval=1.13-1.54; p=0004). Exposure to sulfur dioxide, hydrogen sulfide, and VOCs measured as benzene or toluene during gestation was not associated with the odds of calf treatment in the first 3 months of life. However, exposure to sulfur dioxide, hydrogen sulfide, and VOCs measured as benzene or toluene, and sulfur dioxide in the first month after calving, was associated with a small increase in the odds of calf treatment after the first month of life when risk was compared across quartiles for exposure; only the association between hydrogen sulfide exposure and the odds of treatment was consistent with a causal exposure.

Density functional study on structure and stability of bimetallic AuNZn (N<=6) clusters and their cations

NASA Astrophysics Data System (ADS)

Tanaka, Hiromasa; Neukermans, Sven; Janssens, Ewald; Silverans, Roger E.; Lievens, Peter

2003-10-01

A systematic study on the structure and stability of zinc doped gold clusters has been performed by density functional theory calculations. All the lowest-energy isomers found have a planar structure and resemble pure gold clusters in shape. Stable isomers tend to equally delocalize valence s electrons of the constituent atoms over the entire structure and maximize the number of Au-Zn bonds in the structure. This is because the Au-Zn bond is stronger than the Au-Au bond and gives an extra σ-bonding interaction by the overlap between vacant Zn 4p and valence Au 6s(5d) orbitals. No three-dimensional isomers were found for Au5Zn+ and Au4Zn clusters containing six delocalized valence electrons. This result reflects that these clusters have a magic number of delocalized electrons for two-dimensional systems. Calculated vertical ionization energies and dissociation energies as a function of the cluster size show odd-even behavior, in agreement with recent mass spectrometric observations [Tanaka et al., J. Am. Chem. Soc. 125, 2862 (2003)].

Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What Is Missing In, and Corrections To, the TD-DFT Adiabatic Approximation.

PubMed

Casida, Mark E; Huix-Rotllant, Miquel

2016-01-01

In their famous paper, Kohn and Sham formulated a formally exact density-functional theory (DFT) for the ground-state energy and density of a system of N interacting electrons, albeit limited at the time by certain troubling representability questions. As no practical exact form of the exchange-correlation (xc) energy functional was known, the xc-functional had to be approximated, ideally by a local or semilocal functional. Nowadays, however, the realization that Nature is not always so nearsighted has driven us up Perdew's Jacob's ladder to find increasingly nonlocal density/wavefunction hybrid functionals. Time-dependent (TD-) DFT is a younger development which allows DFT concepts to be used to describe the temporal evolution of the density in the presence of a perturbing field. Linear response (LR) theory then allows spectra and other information about excited states to be extracted from TD-DFT. Once again the exact TD-DFT xc-functional must be approximated in practical calculations and this has historically been done using the TD-DFT adiabatic approximation (AA) which is to TD-DFT very similar to what the local density approximation (LDA) is to conventional ground-state DFT. Although some of the recent advances in TD-DFT focus on what can be done within the AA, others explore ways around the AA. After giving an overview of DFT, TD-DFT, and LR-TD-DFT, this chapter focuses on many-body corrections to LR-TD-DFT as one way to build hybrid density-functional/wavefunction methodology for incorporating aspects of nonlocality in time not present in the AA.

Computational investigation on the structures and electronic properties of the nanosized rhenium clusters

DOE PAGES

Zhao, Run -Ning; Chen, Rui; Yuan, Yan -Hong; ...

2017-08-10

Here, the stable equilibrium geometries, relative stabilities, and electronic and magnetic characteristics of Re n (n = 2–16) clusters were investigated by density functional theory method. The calculated fragmentation energies and second-order differences of energies exhibited interestingly that the stabilities of Re n (n = 2–16) clusters show a dramatic odd-even alternative behavior of the cluster size n: with the even-numbered Ren clusters being obviously more stable than their neighboring odd-numbered Re n clusters (beside n = 11). Simultaneously, the calculated HOMO-LUMO gaps of Re n (n = 6–16) display an oscillatory feature at large-sized Ren clusters. From the calculatedmore » magnetic moments and growth behaviors of Rhenium clusters, the magnetic Re 6 unit can be seen as the building block for the novel magnetic cluster-assembled nanomaterial. Such calculated results are in good agreement with the available experimental measurements.« less

Computational investigation on the structures and electronic properties of the nanosized rhenium clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Run -Ning; Chen, Rui; Yuan, Yan -Hong

Here, the stable equilibrium geometries, relative stabilities, and electronic and magnetic characteristics of Re n (n = 2–16) clusters were investigated by density functional theory method. The calculated fragmentation energies and second-order differences of energies exhibited interestingly that the stabilities of Re n (n = 2–16) clusters show a dramatic odd-even alternative behavior of the cluster size n: with the even-numbered Ren clusters being obviously more stable than their neighboring odd-numbered Re n clusters (beside n = 11). Simultaneously, the calculated HOMO-LUMO gaps of Re n (n = 6–16) display an oscillatory feature at large-sized Ren clusters. From the calculatedmore » magnetic moments and growth behaviors of Rhenium clusters, the magnetic Re 6 unit can be seen as the building block for the novel magnetic cluster-assembled nanomaterial. Such calculated results are in good agreement with the available experimental measurements.« less

Theory of time-resolved photoelectron imaging. Comparison of a density functional with a time-dependent density functional approach

NASA Astrophysics Data System (ADS)

Suzuki, Yoshi-ichi; Seideman, Tamar; Stener, Mauro

2004-01-01

Time-resolved photoelectron differential cross sections are computed within a quantum dynamical theory that combines a formally exact solution of the nuclear dynamics with density functional theory (DFT)-based approximations of the electronic dynamics. Various observables of time-resolved photoelectron imaging techniques are computed at the Kohn-Sham and at the time-dependent DFT levels. Comparison of the results serves to assess the reliability of the former method and hence its usefulness as an economic approach for time-domain photoelectron cross section calculations, that is applicable to complex polyatomic systems. Analysis of the matrix elements that contain the electronic dynamics provides insight into a previously unexplored aspect of femtosecond-resolved photoelectron imaging.

Anomalous I-V curve for mono-atomic carbon chains

NASA Astrophysics Data System (ADS)

Song, Bo; Sanvito, Stefano; Fang, Haiping

2010-10-01

The electronic transport properties of mono-atomic carbon chains were studied theoretically using a combination of density functional theory and the non-equilibrium Green's functions method. The I-V curves for the chains composed of an even number of atoms and attached to gold electrodes through sulfur exhibit two plateaus where the current becomes bias independent. In contrast, when the number of carbon atoms in the chain is odd, the electric current simply increases monotonically with bias. This peculiar behavior is attributed to dimerization of the chains, directly resulting from their one-dimensional nature. The finding is expected to be helpful in designing molecular devices, such as carbon-chain-based transistors and sensors, for nanoscale and biological applications.

All-zigzag graphene nanoribbons for planar interconnect application

NASA Astrophysics Data System (ADS)

Chen, Po-An; Chiang, Meng-Hsueh; Hsu, Wei-Chou

2017-07-01

A feasible "lightning-shaped" zigzag graphene nanoribbon (ZGNR) structure for planar interconnects is proposed. Based on the density functional theory and non-equilibrium Green's function, the electron transport properties are evaluated. The lightning-shaped structure increases significantly the conductance of the graphene interconnect with an odd number of zigzag chains. This proposed technique can effectively utilize the linear I-V characteristic of asymmetric ZGNRs for interconnect application. Variability study accounting for width/length variation and the edge effect is also included. The transmission spectra, transmission eigenstates, and transmission pathways are analyzed to gain the physical insights. This lightning-shaped ZGNR enables all 2D material-based devices and circuits on flexible and transparent substrates.

LORETA current source density for duration mismatch negativity and neuropsychological assessment in early schizophrenia.

PubMed

Miyanishi, Tomohiro; Sumiyoshi, Tomiki; Higuchi, Yuko; Seo, Tomonori; Suzuki, Michio

2013-01-01

Patients with schizophrenia elicit cognitive decline from the early phase of the illness. Mismatch negativity (MMN) has been shown to be associated with cognitive function. We investigated the current source density of duration mismatch negativity (dMMN), by using low-resolution brain electromagnetic tomography (LORETA), and neuropsychological performance in subjects with early schizophrenia. Data were obtained from 20 patients meeting DSM-IV criteria for schizophrenia or schizophreniform disorder, and 20 healthy control (HC) subjects. An auditory odd-ball paradigm was used to measure dMMN. Neuropsychological performance was evaluated by the brief assessment of cognition in schizophrenia Japanese version (BACS-J). Patients showed smaller dMMN amplitudes than those in the HC subjects. LORETA current density for dMMN was significantly lower in patients compared to HC subjects, especially in the temporal lobes. dMMN current density in the frontal lobe was positively correlated with working memory performance in patients. This is the first study to identify brain regions showing smaller dMMN current density in early schizophrenia. Further, poor working memory was associated with decreased dMMN current density in patients. These results are likely to help understand the neural basis for cognitive impairment of schizophrenia.

Functional outcomes of child and adolescent ODD symptoms in young adult men

PubMed Central

Burke, Jeffrey D.; Rowe, Richard; Boylan, Khrista

2013-01-01

Background ODD is considered to be a disorder of childhood, yet evidence suggests that prevalence rates of the disorder are stable into late adolescence and trajectories of symptoms persist into young adulthood. Functional outcomes associated with ODD through childhood and adolescence include conflict within families, poor peer relationships, peer rejection and academic difficulties. Little examination of functional outcomes in adulthood associated with ODD has been undertaken. Method Data for the present analyses come from a clinic referred sample of 177 boys aged 7 to 12 followed up annually to age 18 and again at age 24. Annual parental report of psychopathology through adolescence was used to predict self-reported functional outcomes at 24. Results Controlling for parent reported symptoms of ADHD, CD, depression and anxiety, ODD symptoms from childhood through adolescence predicted poorer age 24 functioning with peers, poorer romantic relationships, a poorer paternal relationship, and having nobody who would provide a recommendation for a job. CD symptoms predicted workplace problems, poor maternal relationship, lower academic attainment and violent injuries. Only parent reported ODD symptoms and child reported CD symptoms predicted a composite of poor adult outcomes. Conclusion ODD is a disorder that significantly interferes with functioning, particularly in social or interpersonal relationships. The persistence of impairment associated with ODD into young adulthood calls for a reconsideration of ODD as a disorder limited to childhood. PMID:24117754

Transitioning NWChem to the Next Generation of Manycore Machines

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bylaska, Eric J.; Apra, E; Kowalski, Karol

The NorthWest chemistry (NWChem) modeling software is a popular molecular chemistry simulation software that was designed from the start to work on massively parallel processing supercomputers [1-3]. It contains an umbrella of modules that today includes self-consistent eld (SCF), second order Møller-Plesset perturbation theory (MP2), coupled cluster (CC), multiconguration self-consistent eld (MCSCF), selected conguration interaction (CI), tensor contraction engine (TCE) many body methods, density functional theory (DFT), time-dependent density functional theory (TDDFT), real-time time-dependent density functional theory, pseudopotential plane-wave density functional theory (PSPW), band structure (BAND), ab initio molecular dynamics (AIMD), Car-Parrinello molecular dynamics (MD), classical MD, hybrid quantum mechanicsmore » molecular mechanics (QM/MM), hybrid ab initio molecular dynamics molecular mechanics (AIMD/MM), gauge independent atomic orbital nuclear magnetic resonance (GIAO NMR), conductor like screening solvation model (COSMO), conductor-like screening solvation model based on density (COSMO-SMD), and reference interaction site model (RISM) solvation models, free energy simulations, reaction path optimization, parallel in time, among other capabilities [4]. Moreover, new capabilities continue to be added with each new release.« less

Diagnostic specificity of poor premorbid adjustment: Comparison of schizophrenia, schizoaffective disorder, and mood disorder with psychotic features

PubMed Central

Tarbox, Sarah I.; Brown, Leslie H.; Haas, Gretchen L.

2012-01-01

Individuals with schizophrenia have significant deficits in premorbid social and academic adjustment compared to individuals with non-psychotic diagnoses. However, it is unclear how severity and developmental trajectory of premorbid maladjustment compare across psychotic disorders. This study examined the association between premorbid functioning (in childhood, early adolescence, and late adolescence) and psychotic disorder diagnosis in a first-episode sample of 105 individuals: schizophrenia (n=68), schizoaffective disorder (n=22), and mood disorder with psychotic features (n=15). Social and academic maladjustment was assessed using the Cannon-Spoor Premorbid Adjustment Scale. Worse social functioning in late adolescence was associated with higher odds of schizophrenia compared to odds of either schizoaffective disorder or mood disorder with psychotic features, independently of child and early adolescent maladjustment. Greater social dysfunction in childhood was associated with higher odds of schizoaffective disorder compared to odds of schizophrenia. Premorbid decline in academic adjustment was observed for all groups, but did not predict diagnosis at any stage of development. Results suggest that social functioning is disrupted in the premorbid phase of both schizophrenia and schizoaffective disorder, but remains fairly stable in mood disorders with psychotic features. Disparities in the onset and time course of social dysfunction suggest important developmental differences between schizophrenia and schizoaffective disorder. PMID:22858353

Cognitive functioning and family risk factors in relation to symptom behaviors of ADHD and ODD in adolescents.

PubMed

Forssman, Linda; Eninger, Lilianne; Tillman, Carin M; Rodriguez, Alina; Bohlin, Gunilla

2012-05-01

In this study, the authors investigated whether ADHD and oppositional defiant disorder (ODD) behaviors share associations with problems in cognitive functioning and/or family risk factors in adolescence. This was done by examining independent as well as specific associations of cognitive functioning and family risk factors with ADHD and ODD behaviors. A sample of 120 adolescents from the general population was assessed on various cognitive tasks. ADHD and ODD behaviors were measured through parental and teacher ratings based on Diagnostic and Statistical Manual of Mental Disorders (4th edition) criteria. Parents and adolescents provided information regarding measures of family risk factors. The results show that only cognitive functioning was associated with ADHD behaviors, and family risk factors were, independent of cognitive functioning, associated with ODD behaviors. These results suggest that cognitive performance bears a specific significance for ADHD behaviors, whereas family risk factors have specific importance for ODD behaviors.

Mammographic breast density in recent and longer-standing ethiopian immigrants to israel.

PubMed

Sklair-Levy, Miri; Segev, Anat; Sella, Tamar; Calderon-Margalit, Ronit; Zippel, Douglas

2018-04-23

High breast density is associated with an increased risk of breast cancer development. Little is known concerning ethnic variations in breast density and its relevant contributing factors. We aimed to study breast density among Ethiopian immigrants to Israel in comparison with Israeli-born women and to determine any effect on breast density of the length of residency in the immigrant population. Mammographic breast density using the BI-RADS system was estimated and compared between 77 women of Ethiopian origin who live in Israel and 177 Israeli-born controls. Logistic regression analysis was performed to estimate the odds ratios (OR) for high density (BI-RADS score ≥ 3) vs low density (BI-RADS score < 3) cases, comparing the 2 origin groups. Ethiopian-born women had a crude OR of 0.15 (95% CI: 0.08-0.26) for high breast density compared with Israeli-born women. Adjustments for various cofounders did not affect the results. Time since immigration to Israel seemed to modify the relationship, with a stronger association for women who immigrated within 2 years prior to mammography (OR:0.07, 95% CI: 0.03-0.17) as opposed to women with a longer residency stay in Israel (OR:0.23, 95% CI:0.10-0.50). Adjustments of various confounders did not alter these findings. Breast density in Ethiopian immigrants to Israel is significantly lower than that of Israeli-born controls. Our study suggests a positive association between time since immigration and breast density. Future studies are required to define the possible effects of dietary change on mammographic density following immigration. © 2018 Wiley Periodicals, Inc.

Superior short-term cholesterol control and achievement of the adult treatment panel III low-density lipoprotein goals with initiation of statin therapy by the time of hospital discharge following acute myocardial infarction.

PubMed

Bybee, Kevin A; Powell, Brian D; Williams, Brent A; Murphy, Joseph G; Kopecky, Stephen L; Wright, R Scott

2004-03-15

In a community-based population, we compared serum cholesterol concentrations following hospital discharge after acute myocardial infarction based on statin therapy at the time of hospital discharge. At the time of follow-up cholesterol measurement, patients discharged from the hospital on a statin had lower mean low-density lipoprotein (LDL) (106.4 vs 116.7 mg/dl, p <0.01) and total cholesterol (182.2 vs 193.6 mg/dl, p <0.01) concentrations, larger absolute reductions in LDL (-24.7 vs -4.7 mg/dl, p <0.01) and total cholesterol (-24.2 vs -0.1 mg/dl, p <0.01) from pre-myocardial infarction levels, and superior attainment of the Adult Treatment Panel III LDL goal of <100 mg/dl at the time of follow-up compared with patients who were discharged without a statin (49% vs 33%; adjusted odds ratio 2.56; p <0.01).

Comparative atmosphere structure experiment

NASA Technical Reports Server (NTRS)

Sommer, S.

1974-01-01

Atmospheric structure of outer planets as determined by pressure, temperature, and accelerometers is reviewed and results obtained from the PAET earth entry are given. In order to describe atmospheric structure, entry is divided into two regimes, high and low speed. Acceleration is then measured: from these measurements density is determined as a function of time. The equations of motion are integrated to determine velocity, flight path angle, and altitude as a function of time. Density is then determined as a function of altitude from the previous determinations of density and altitude as a function of time. Hydrostatic equilibrium was assumed to determine pressure as a function of altitude. Finally the equation of space applied to determine temperature as a function of altitude, if the mean molecular weight is known. The mean molecular weight is obtained independently from either the low speed experiment or from the composition experiments.

Does depression diagnosis and antidepressant prescribing vary by location? Analysis of ethnic density associations using a large primary-care dataset.

PubMed

Schofield, P; Das-Munshi, J; Mathur, R; Congdon, P; Hull, S

2016-04-01

Studies have linked ethnic differences in depression rates with neighbourhood ethnic density although results have not been conclusive. We looked at this using a novel approach analysing whole population data covering just over one million GP patients in four London boroughs. Using a dataset of GP records for all patients registered in Lambeth, Hackney, Tower Hamlets and Newham in 2013 we investigated new diagnoses of depression and antidepressant use for: Indian, Pakistani, Bangladeshi, black Caribbean and black African patients. Neighbourhood effects were assessed independently of GP practice using a cross-classified multilevel model. Black and minority ethnic groups are up to four times less likely to be newly diagnosed with depression or prescribed antidepressants compared to white British patients. We found an inverse relationship between neighbourhood ethnic density and new depression diagnosis for some groups, where an increase of 10% own-ethnic density was associated with a statistically significant (p < 0.05) reduced odds of depression for Pakistani [odds ratio (OR) 0.81, 95% confidence interval (CI) 0.70-0.93], Indian (OR 0.88, CI 0.81-0.95), African (OR 0.88, CI 0.78-0.99) and Bangladeshi (OR 0.94, CI 0.90-0.99) patients. Black Caribbean patients, however, showed the opposite effect (OR 1.26, CI 1.09-1.46). The results for antidepressant use were very similar although the corresponding effect for black Caribbeans was no longer statistically significant (p = 0.07). New depression diagnosis and antidepressant use was shown to be less likely in areas of higher own-ethnic density for some, but not all, ethnic groups.

Ethnic density as a buffer for psychotic experiences: findings from a national survey (EMPIRIC)†

PubMed Central

Das-Munshi, Jayati; Bécares, Laia; Boydell, Jane E.; Dewey, Michael E.; Morgan, Craig; Stansfeld, Stephen A.; Prince, Martin J.

2012-01-01

Background Aetiological mechanisms underlying ethnic density associations with psychosis remain unclear. Aims To assess potential mechanisms underlying the observation that minority ethnic groups experience an increased risk of psychosis when living in neighbourhoods of lower own-group density. Method Multilevel analysis of nationally representative community-level data (from the Ethnic Minorities Psychiatric Illness Rates in the Community survey), which included the main minority ethnic groups living in England, and a White British group. Structured instruments assessed discrimination, chronic strains and social support. The Psychosis Screening Questionnaire ascertained psychotic experiences. Results For every ten percentage point reduction in own-group density, the relative odds of reporting psychotic experiences increased 1.07 times (95% CI 1.01–1.14, P = 0.03 (trend)) for the total minority ethnic sample. In general, people living in areas of lower own-group density experienced greater social adversity that was in turn associated with reporting psychotic experiences. Conclusions People resident in neighbourhoods of higher own-group density experience ‘buffering’ effects from the social risk factors for psychosis. PMID:22844021

Construction of even and odd combinations of Morse-like coherent states

NASA Astrophysics Data System (ADS)

Récamier, José; Jáuregui, Rocio

2003-06-01

In this work we construct approximate coherent states for the Morse potential using a method inspired by the f-oscillator formalism (Man'ko et al 1996 Proc. 4th Wigner Symp. ed M Natig, Atakishiyev, T H Seligman and K B Wolf (Singapore: World Scientific) p 421). We make even and odd combinations of these states and evaluate the temporal evolution of the position operator and its dispersion as a function of time when the states evolve under a nonlinear Morse Hamiltonian.

Neighborhood Greenness and 2-Year Changes in Body Mass Index of Children and Youth

PubMed Central

Bell, Janice F.; Wilson, Jeffrey S.; Liu, Gilbert C.

2008-01-01

Background Available studies of the built environment and the BMI of children and youth suggest a contemporaneous association with neighborhood greenness in neighborhoods with high population density. The current study tests whether greenness and residential density are independently associated with 2-year changes in the BMI of children and youth. Methods The sample included children and youth aged 3–16 years who lived at the same address for 24 consecutive months and received well-child care from a Marion County IN clinic network within the years 1996–2002 (n=3831). Multiple linear regression was used to examine associations among age- and gender-specific BMI z-scores in Year 2, residential density, and a satellite-derived measure of greenness, controlling for baseline BMI z-scores and other covariates. Logistic regression was used to model associations between an indicator of BMI z-score increase from baseline to Time 2 and the above-mentioned predictors. Results Higher greenness was significantly associated with lower BMI z-scores at Time 2 regardless of residential density characteristics. Higher residential density was not associated with Time 2 BMI z-scores in models regardless of greenness. Higher greenness was also associated with lower odds of children’s and youth’s increasing their BMI z-scores over 2 years (OR=0.87; 95% CI=0.79, 0.97). Conclusions Greenness may present a target for environmental approaches to preventing child obesity. Children and youth living in greener neighborhoods had lower BMI z-scores at Time 2, presumably due to increased physical activity or time spent outdoors. Conceptualizations of walkability from adult studies, based solely on residential density, may not be relevant to children and youth in urban environments. PMID:19000844

Influence of Disruptive Behavior Disorders on Academic Performance and School Functions of Youths with Attention-Deficit/Hyperactivity Disorder.

PubMed

Liu, Chao-Yu; Huang, Wei-Lieh; Kao, Wei-Chih; Gau, Susan Shur-Fen

2017-12-01

Childhood attention-deficit/hyperactivity disorder (ADHD) and comorbid oppositional defiant disorder/conduct disorder (ODD/CD) are associated with negative school outcomes. The study aimed to examine the impact of ADHD and ODD/CD on various school functions. 395 youths with ADHD (244 with ADHD + ODD/CD and 151 with ADHD only) and 156 controls received semi-structured psychiatric interviews. School functions were assessed and compared between each group with a multiple-level model. The results showed that youths with ADHD had poorer performance across different domains of school functioning. Youths with ADHD + ODD/CD had more behavioral problems but similar academic performance than those with ADHD only. The multiple linear regression models revealed that ADHD impaired academic performance while ODD/CD aggravated behavioral problems. Our findings imply that comorbid ODD/CD may specifically contribute to social difficulties in youths with ADHD. Measures of early detection and intervention for ODD/CD should be conducted to prevent adverse outcomes.

Multiple Point Dynamic Gas Density Measurements Using Molecular Rayleigh Scattering

NASA Technical Reports Server (NTRS)

Seasholtz, Richard; Panda, Jayanta

1999-01-01

A nonintrusive technique for measuring dynamic gas density properties is described. Molecular Rayleigh scattering is used to measure the time-history of gas density simultaneously at eight spatial locations at a 50 kHz sampling rate. The data are analyzed using the Welch method of modified periodograms to reduce measurement uncertainty. Cross-correlations, power spectral density functions, cross-spectral density functions, and coherence functions may be obtained from the data. The technique is demonstrated using low speed co-flowing jets with a heated inner jet.

Watching excitons move: the time-dependent transition density matrix

NASA Astrophysics Data System (ADS)

Ullrich, Carsten

2012-02-01

Time-dependent density-functional theory allows one to calculate excitation energies and the associated transition densities in principle exactly. The transition density matrix (TDM) provides additional information on electron-hole localization and coherence of specific excitations of the many-body system. We have extended the TDM concept into the real-time domain in order to visualize the excited-state dynamics in conjugated molecules. The time-dependent TDM is defined as an implicit density functional, and can be approximately obtained from the time-dependent Kohn-Sham orbitals. The quality of this approximation is assessed in simple model systems. A computational scheme for real molecular systems is presented: the time-dependent Kohn-Sham equations are solved with the OCTOPUS code and the time-dependent Kohn-Sham TDM is calculated using a spatial partitioning scheme. The method is applied to show in real time how locally created electron-hole pairs spread out over neighboring conjugated molecular chains. The coupling mechanism, electron-hole coherence, and the possibility of charge separation are discussed.

The association between adherence to a Mediterranean style diet and cognition in older people: The impact of medication.

PubMed

Hardman, Roy J; Meyer, Denny; Kennedy, Greg; Macpherson, Helen; Scholey, Andrew B; Pipingas, Andrew

2017-10-31

Recent reviews indicate that adherence to a Mediterranean diet may be associated with better cognitive functioning. In assessing these relationships in older individuals, previous studies have not taken into account medication usage that may support or compromise cognitive functioning. To investigate the association between adherence to a Mediterranean style diet, cognition and medication usage in cognitively healthy older individuals. Data were assessed from individuals aged 60-90 years (mean = 77.8 years, SD = 6.7) from 15 independent living aged care villages around Melbourne, Australia. Participants' diets were assessed using a food frequency questionnaire (FFQ). Cognition was assessed using reaction times from the Swinburne University Computerised Cognitive Assessment Battery (SUCCAB). Prescribed medications were recorded and analysed using binary measures. Cluster analyses were used to group participants in terms of cognitive measures and medications taken. Analyses controlled for age, gender, average daily kilojoule (kJ) intake and medication cluster. The relationship between cognitive speed clusters and medication clusters was significant (Chi-squared = 10.63, df = 3, p = 0.014). The odds ratio of 1.533 for average daily food intake suggested that for each additional kilojoule of average daily intake, the odds of belonging to the slower reaction time cluster increased by 53% and odds ratio of 0.573 for Mediterranean diet score suggested that for every additional unit, the odds of belonging to the slower reaction time cluster declined by 43%. The relationship between Mediterranean diet score and cognition was only significant when medication use was taken into account. These data demonstrate that when medications are considered, a higher Mediterranean diet score is associated with a faster response on cognitive function tests. The present findings also indicate that it is pertinent to take into account medication use when investigating relationships between dietary status and cognitive performance. Copyright © 2017 The Author(s). Published by Elsevier Ltd.. All rights reserved.

4-Arylflavan-3-ols as Proanthocyanidin Models: Absolute Configuration via Density Functional Calculation of Electronic Circular Dichroism

USDA-ARS?s Scientific Manuscript database

Density functional theory/B3LYP has been employed to optimize the conformations of selected 4-arylflavan-3-ols and their phenolic methyl ether 3-O-acetates. The electronic circular dichroism spectra of the major conformers have been calculated using time-dependent density functional theory to valida...

Self-consistent description of the SHFB equations for 112Sn

NASA Astrophysics Data System (ADS)

Ghafouri, M.; Sadeghi, H.; Torkiha, M.

2018-03-01

The Hartree-Fock (HF) method is an excellent approximation of the closed shell magic nuclei. Pair correlation is essential for the description of open shell nuclei and has been derived for even-even, odd-odd and even-odd nuclei. These effects are reported by Hartree-Fock with BCS (HFBCS) or Hartree-Fock-Bogolyubov (HFB). These issues have been investigated, especially in the nuclear charts, and such studies have been compared with the observed information. We compute observations such as total binding energy, charge radius, densities, separation energies, pairing gaps and potential energy surfaces for neutrons and protons, and compare them with experimental data and the result of the spherical codes. In spherical even-even neutron-rich nuclei are considered in the Skyrme-Hartree-Fock-Bogolyubov (SHFB) method with density-dependent pairing interaction. Zero-range density-dependent interactions is used in the pairing channel. We solve SHF or SHFB equations in the spatial coordinates with spherical symmetry for tin isotopes such as 112Sn. The numerical accuracy of solving equations in the coordinate space is much greater than the fundamental extensions, which yields almost precise results.

Two-component hybrid time-dependent density functional theory within the Tamm-Dancoff approximation.

PubMed

Kühn, Michael; Weigend, Florian

2015-01-21

We report the implementation of a two-component variant of time-dependent density functional theory (TDDFT) for hybrid functionals that accounts for spin-orbit effects within the Tamm-Dancoff approximation (TDA) for closed-shell systems. The influence of the admixture of Hartree-Fock exchange on excitation energies is investigated for several atoms and diatomic molecules by comparison to numbers for pure density functionals obtained previously [M. Kühn and F. Weigend, J. Chem. Theory Comput. 9, 5341 (2013)]. It is further related to changes upon switching to the local density approximation or using the full TDDFT formalism instead of TDA. Efficiency is demonstrated for a comparably large system, Ir(ppy)3 (61 atoms, 1501 basis functions, lowest 10 excited states), which is a prototype molecule for organic light-emitting diodes, due to its "spin-forbidden" triplet-singlet transition.

The Joint Associations of Sedentary Time and Physical Activity With Mobility Disability in Older People: The NIH-AARP Diet and Health Study.

PubMed

DiPietro, Loretta; Jin, Yichen; Talegawkar, Sameera; Matthews, Charles E

2018-03-14

The purpose of this study was to determine the joint associations of sedentary time and physical activity with mobility disability in older age. We analyzed prospective data from 134,269 participants in the National Institutes of Health (NIH)-American Association of Retired Persons (NIH-AARP) Diet and Health Study between 1995-1996 and 2004-2005. Total sitting time (h/d), TV viewing time (h/d) and light- and moderate-to-vigorous-intensity physical activity (h/wk) were self-reported at baseline, and mobility disability at follow-up was defined as being "unable to walk" or having an "easy usual walking pace (<2 mph)." Multivariable logistic regression determined the independent and joint associations of sedentary time and total physical activity with the odds of disability. Among the most active participants (>7 h/wk), sitting <6 h/d was not related to excess disability at follow-up, and those in the most active group reporting the highest level of sitting time (≥7 h/d) still had a significantly lower odds (odds ratios = 1.11; 95% confidence interval = 1.02, 1.20) compared with those reporting the lowest level of sitting (<3 h/d) in the least active group (≤3 h/wk; odds ratios = 2.07; 95% confidence interval = 1.92, 2.23). Greater TV time was significantly related to increased disability within all levels of physical activity. Reduction of sedentary time, combined with increased physical activity may be necessary to maintain function in older age.

Matching-pursuit/split-operator-Fourier-transform computations of thermal correlation functions.

PubMed

Chen, Xin; Wu, Yinghua; Batista, Victor S

2005-02-08

A rigorous and practical methodology for evaluating thermal-equilibrium density matrices, finite-temperature time-dependent expectation values, and time-correlation functions is described. The method involves an extension of the matching-pursuit/split-operator-Fourier-transform method to the solution of the Bloch equation via imaginary-time propagation of the density matrix and the evaluation of Heisenberg time-evolution operators through real-time propagation in dynamically adaptive coherent-state representations.

Predictors of Functional Dependence Despite Successful Revascularization in Large-Vessel Occlusion Strokes

PubMed Central

Shi, Zhong-Song; Liebeskind, David S.; Xiang, Bin; Ge, Sijian Grace; Feng, Lei; Albers, Gregory W.; Budzik, Ronald; Devlin, Thomas; Gupta, Rishi; Jansen, Olav; Jovin, Tudor G.; Killer-Oberpfalzer, Monika; Lutsep, Helmi L.; Macho, Juan; Nogueira, Raul G.; Rymer, Marilyn; Smith, Wade S.; Wahlgren, Nils; Duckwiler, Gary R.

2014-01-01

Background and Purpose High revascularization rates in large-vessel occlusion strokes treated by mechanical thrombectomy are not always associated with good clinical outcomes. We evaluated predictors of functional dependence despite successful revascularization among patients with acute ischemic stroke treated with thrombectomy. Methods We analyzed the pooled data from the Multi Mechanical Embolus Removal in Cerebral Ischemia (MERCI), Thrombectomy Revascularization of Large Vessel Occlusions in Acute Ischemic Stroke (TREVO), and TREVO 2 trials. Successful revascularization was defined as thrombolysis in cerebral infarction score 2b or 3. Functional dependence was defined as a score of 3 to 6 on the modified Rankin Scale at 3 months. We assessed relationship of demographic, clinical, angiographic characteristics, and hemorrhage with functional dependence despite successful revascularization. Results Two hundred and twenty-eight patients with successful revascularization had clinical outcome follow-up. The rates of functional dependence with endovascular success were 48.6% for Trevo thrombectomy and 58.0% for Merci thrombectomy. Age (odds ratio, 1.04; 95% confidence interval, 1.02–1.06 per 1-year increase), National Institutes of Health Stroke Scale score (odds ratio, 1.08; 95% confidence interval, 1.02–1.15 per 1-point increase), and symptom onset to endovascular treatment time (odds ratio, 1.11; 95% confidence interval, 1.01–1.22 per 30-minute delay) were predictors of functional dependence despite successful revascularization. Symptom onset to reperfusion time beyond 5 hours was associated with functional dependence. All subjects with symptomatic intracranial hemorrhage had functional dependence. Conclusions One half of patients with successful mechanical thrombectomy do not have good outcomes. Age, severe neurological deficits, and delayed endovascular treatment were associated with functional dependence despite successful revascularization. Our data support efforts to minimize delays to endovascular therapy in patients with acute ischemic stroke to improve outcomes. PMID:24876082

Analysis of Different Cost Functions in the Geosect Airspace Partitioning Tool

NASA Technical Reports Server (NTRS)

Wong, Gregory L.

2010-01-01

A new cost function representing air traffic controller workload is implemented in the Geosect airspace partitioning tool. Geosect currently uses a combination of aircraft count and dwell time to select optimal airspace partitions that balance controller workload. This is referred to as the aircraft count/dwell time hybrid cost function. The new cost function is based on Simplified Dynamic Density, a measure of different aspects of air traffic controller workload. Three sectorizations are compared. These are the current sectorization, Geosect's sectorization based on the aircraft count/dwell time hybrid cost function, and Geosect s sectorization based on the Simplified Dynamic Density cost function. Each sectorization is evaluated for maximum and average workload along with workload balance using the Simplified Dynamic Density as the workload measure. In addition, the Airspace Concept Evaluation System, a nationwide air traffic simulator, is used to determine the capacity and delay incurred by each sectorization. The sectorization resulting from the Simplified Dynamic Density cost function had a lower maximum workload measure than the other sectorizations, and the sectorization based on the combination of aircraft count and dwell time did a better job of balancing workload and balancing capacity. However, the current sectorization had the lowest average workload, highest sector capacity, and the least system delay.

Characterization of an F-center in an alkali halide cluster

NASA Astrophysics Data System (ADS)

Bader, R. F. W.; Platts, J. A.

1997-11-01

The removal of a fluorine atom from its central position in a cubiclike Li14F13+ cluster creates an F-center vacancy that may or may not be occupied by the remaining odd electron. The topology exhibited by the electron density in Li14F12+, the F-center cluster, enables one to make a clear distinction between the two possible forms that the odd electron can assume. If it possesses a separate identity, then a local maximum in the electron density will be found within the vacancy and the F-center will behave quantum mechanically as an open system, bounded by a surface of local zero flux in the gradient vector field of the electron density. If, however, the density of the odd electron is primarily delocalized onto the neighboring ions, then a cage critical point, a local minimum in the density, will be found at the center of the vacancy. Without an associated local maximum, the vacancy has no boundary and is undefined. Self-consistent field (SCF) calculations with geometry optimization of the Li14F13+ cluster and of the doublet state of Li14F12+ show that the creation of the central vacancy has only a minor effect upon the geometry of the cluster, the result of a local maximum in the electron density being formed within the vacancy. Thus the F-center is the physical manifestation of a non-nuclear attractor in the electron density. It is consequently a proper open system with a definable set of properties, the most characteristic being its low kinetic energy per electron. In addition to determining the properties of the F-center, the effect of its formation on the energies, volumes, populations, both electron and spin, and electron localizations of the ions in the cluster are determined.

Comparison of Recipient Outcomes After Kidney Transplantation: In-House Versus Imported Deceased Donors.

PubMed

Lim, S Y; Gwon, J G; Kim, M G; Jung, C W

2018-05-01

Increased cold ischemia time in cadaveric kidney transplants has been associated with a high rate of delayed graft function (DGF), and even with graft survival. Kidney transplantation using in-house donors reduces cold preservation time. The purpose of this study was to compare the clinical outcomes after transplantation in house and externally. We retrospectively reviewed the medical records of donors and recipients of 135 deceased-donor kidney transplantations performed in our center from March 2009 to March 2016. Among the 135 deceased donors, 88 (65.2%) received the kidneys from in-house donors. Median cold ischemia time of transplantation from in-house donors was shorter than for imported donors (180.00 vs 300.00 min; P < .001). The risks of DGF and slow graft function were increased among the imported versus in-house donors. Imported kidney was independently associated with greater odds of DGF in multivariate regression analysis (odds ratio, 4.165; P = .038). However, the renal function of recipients at 1, 3, 5, and 7 years after transplantation was not significantly different between the 2 groups. Transplantation with in-house donor kidneys was significantly associated with a decreased incidence of DGF, but long-term graft function and survival were similar compared with imported donor kidneys. Copyright © 2018 Elsevier Inc. All rights reserved.

Decoherence of odd compass states in the phase-sensitive amplifying/dissipating environment

NASA Astrophysics Data System (ADS)

Dodonov, V. V.; Valverde, C.; Souza, L. S.; Baseia, B.

2016-08-01

We study the evolution of odd compass states (specific superpositions of four coherent states), governed by the standard master equation with phase-sensitive amplifying/attenuating terms, in the presence of a Hamiltonian describing a parametric degenerate linear amplifier. Explicit expressions for the time-dependent Wigner function are obtained. The time of disappearance of the so called ;sub-Planck structures; is calculated using the negative value of the Wigner function at the origin of phase space. It is shown that this value rapidly decreases during a short ;conventional interference degradation time; (CIDT), which is inversely proportional to the size of quantum superposition, provided the anti-Hermitian terms in the master equation are of the same order (or stronger) as the Hermitian ones (governing the parametric amplification). The CIDT is compared with the final positivization time (FPT), when the Wigner function becomes positive. It appears that the FPT does not depend on the size of superpositions, moreover, it can be much bigger in the amplifying media than in the attenuating ones. Paradoxically, strengthening the Hamiltonian part results in decreasing the CIDT, so that the CIDT almost does not depend on the size of superpositions in the asymptotical case of very weak reservoir coupling. We also analyze the evolution of the Mandel factor, showing that for some sets of parameters this factor remains significantly negative, even when the Wigner function becomes positive.

Resonances in odd-odd 182Ta

NASA Astrophysics Data System (ADS)

Brits, C. P.; Wiedeking, M.; Bello Garrote, F. L.; Bleuel, D. L.; Giacoppo, F.; Görgen, A.; Guttormsen, M.; Hadynska-Klek, K.; Hagen, T. W.; Ingeberg, V. W.; Kheswa, B. V.; Klintefjord, M.; Larsen, A. C.; Malatji, K. L.; Nyhus, H. T.; Papka, P.; Renstrøm, T.; Rose, S.; Sahin, E.; Siem, S.; Tveten, G. M.; Zeiser, F.

2017-09-01

Enhanced γ-decay on the tail of the giant electric dipole resonance, such as the scissors or pygmy resonances, can have significant impact on (n,γ) reaction rates. These rates are important input for modeling processes that take place in astrophysical environments and nuclear reactors. Recent results from the University of Oslo indicate the existence of a significant enhancement in the photon strength function for nuclei in the actinide region due to the scissors resonance. Further, the M1 strength distribution of the scissors resonances in rare earth nuclei has been studied extensively over the years. To investigate the evolution and persistence of the scissor resonance in other mass regions, an experiment was performed utilizing the NaI(Tl) γ-ray detector array (CACTUS) and silicon particle telescopes (SiRi) at the University of Oslo Cyclotron laboratory. Particle-γ coincidences from the 181Ta(d,p)182Ta and 181Ta(d,d')181Ta reactions were used to measure the nuclear level density and photon strength function of the well-deformed 181Ta and 182Ta systems, to investigate the existence of resonances below the neutron separation energy. Note to the reader: the title of this article has been corrected on September 19, 2017.

Weighted comparison of two cumulative incidence functions with R-CIFsmry package.

PubMed

Li, Jianing; Le-Rademacher, Jennifer; Zhang, Mei-Jie

2014-10-01

In this paper we propose a class of flexible weight functions for use in comparison of two cumulative incidence functions. The proposed weights allow the users to focus their comparison on an early or a late time period post treatment or to treat all time points with equal emphasis. These weight functions can be used to compare two cumulative incidence functions via their risk difference, their relative risk, or their odds ratio. The proposed method has been implemented in the R-CIFsmry package which is readily available for download and is easy to use as illustrated in the example. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pribram-Jones, Aurora; Grabowski, Paul E.; Burke, Kieron

We present that the van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of TDDFT, and fluctuation dissipation theorem for DFT. Finally, this produces a natural method for generating new thermal exchange-correlation approximations.

Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem

DOE PAGES

Pribram-Jones, Aurora; Grabowski, Paul E.; Burke, Kieron

2016-06-08

We present that the van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of TDDFT, and fluctuation dissipation theorem for DFT. Finally, this produces a natural method for generating new thermal exchange-correlation approximations.

Quantum electrodynamical time-dependent density functional theory for many-electron systems on a lattice

NASA Astrophysics Data System (ADS)

Farzanehpour, Mehdi; Tokatly, Ilya; Nano-Bio Spectroscopy Group; ETSF Scientific Development Centre Team

2015-03-01

We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic mode, which is equivalent to the single mode spin-boson model or the quantum Rabi model. For this system we prove that the electron-photon wave function is a unique functional of the electronic density and the expectation value of the photonic coordinate, provided the initial state and the density satisfy a set of well defined conditions. Then we generalize the formalism to many interacting electrons on a lattice coupled to multiple photonic modes and prove the general mapping theorem. We also show that for a system evolving from the ground state of a lattice Hamiltonian any density with a continuous second time derivative is locally v-representable. Spanish Ministry of Economy and Competitiveness (Grant No. FIS2013-46159-C3-1-P), Grupos Consolidados UPV/EHU del Gobierno Vasco (Grant No. IT578-13), COST Actions CM1204 (XLIC) and MP1306 (EUSpec).

Diagnostic specificity of poor premorbid adjustment: comparison of schizophrenia, schizoaffective disorder, and mood disorder with psychotic features.

PubMed

Tarbox, Sarah I; Brown, Leslie H; Haas, Gretchen L

2012-10-01

Individuals with schizophrenia have significant deficits in premorbid social and academic adjustment compared to individuals with non-psychotic diagnoses. However, it is unclear how severity and developmental trajectory of premorbid maladjustment compare across psychotic disorders. This study examined the association between premorbid functioning (in childhood, early adolescence, and late adolescence) and psychotic disorder diagnosis in a first-episode sample of 105 individuals: schizophrenia (n=68), schizoaffective disorder (n=22), and mood disorder with psychotic features (n=15). Social and academic maladjustment was assessed using the Cannon-Spoor Premorbid Adjustment Scale. Worse social functioning in late adolescence was associated with higher odds of schizophrenia compared to odds of either schizoaffective disorder or mood disorder with psychotic features, independently of child and early adolescent maladjustment. Greater social dysfunction in childhood was associated with higher odds of schizoaffective disorder compared to odds of schizophrenia. Premorbid decline in academic adjustment was observed for all groups, but did not predict diagnosis at any stage of development. Results suggest that social functioning is disrupted in the premorbid phase of both schizophrenia and schizoaffective disorder, but remains fairly stable in mood disorders with psychotic features. Disparities in the onset and time course of social dysfunction suggest important developmental differences between schizophrenia and schizoaffective disorder. Copyright © 2012 Elsevier B.V. All rights reserved.

First-passage problems: A probabilistic dynamic analysis for degraded structures

NASA Technical Reports Server (NTRS)

Shiao, Michael C.; Chamis, Christos C.

1990-01-01

Structures subjected to random excitations with uncertain system parameters degraded by surrounding environments (a random time history) are studied. Methods are developed to determine the statistics of dynamic responses, such as the time-varying mean, the standard deviation, the autocorrelation functions, and the joint probability density function of any response and its derivative. Moreover, the first-passage problems with deterministic and stationary/evolutionary random barriers are evaluated. The time-varying (joint) mean crossing rate and the probability density function of the first-passage time for various random barriers are derived.

Prediction for the Flow-induced Gravity Field of Saturn: Implications for Cassini’s Grand Finale

NASA Astrophysics Data System (ADS)

Galanti, Eli; Kaspi, Yohai

2017-07-01

The Cassini measurements of Saturn’s gravity field during its Grand Finale might shed light on a long-standing question regarding the flow on Saturn. While the cloud-level winds are well known, little is known about whether these winds are confined to the outer layers of the planet or penetrate deep into the interior. An additional complexity is added by the uncertainty in the exact rotation period of Saturn, a key factor in determining the cloud-level winds, with an effect on the north-south symmetric part of the winds. Using Saturn’s cloud-level winds we relate the flow to the gravity harmonics. We give a prediction for the odd harmonics {J}3,{J}5,{J}7,{and} {J}9 as a function of the flow depth, identifying three ranges of depths. Since the odd harmonics depend solely on the flow, and are not influenced by Saturn’s shape and static density distribution, any measured value of the odd harmonics by Cassini can be used to uniquely determine the depth of the flow. We also discuss the flow-induced even harmonics {{Δ }}{J}2,{{Δ }}{J}4,\\ldots ,{{Δ }}{J}12 that are affected by Saturn’s rotation period. While the high-degree even harmonics might also be used to determine the flow depth, the lower-degree even harmonics serve as uncertainties for analysis of the planet’s interior structure and composition. Thus, the gravity harmonics measured during the Cassini Grand Finale may be used to get a first-order estimate of the flow structure and to better constrain the planet’s density structure and composition.

Understanding the effect of ethnic density on mental health: multi-level investigation of survey data from England.

PubMed

Das-Munshi, Jayati; Becares, Laia; Dewey, Michael E; Stansfeld, Stephen A; Prince, Martin J

2010-10-21

To determine if living in areas where higher proportions of people of the same ethnicity reside is protective for common mental disorders, and associated with a reduced exposure to discrimination and improved social support. Finally, to determine if any protective ethnic density effects are mediated by reduced exposure to racism and improved social support. Multi-level logistic regression analysis of national survey data, with area-level, own-group ethnic density modelled as the main exposure. Participants and setting 4281 participants of Irish, black Caribbean, Indian, Pakistani, Bangladeshi, and white British ethnicity, aged 16-74 years, randomly sampled from 892 "middle layer super output areas" in England. Common mental disorders (assessed via structured interviews); discrimination (assessed via structured questionnaire); and social support and social networks (assessed via structured questionnaire). Although the most ethnically dense areas were also the poorest, for each 10 percentage point increase in own-group ethnic density, there was evidence of a decreased risk of common mental disorders, for the full ethnic minority sample (odds ratio 0.94 (95% confidence interval 0.89 to 0.99); P=0.02, trend), for the Irish group (odds ratio 0.21 (0.06 to 0.74); P=0.01, trend), and for the Bangladeshi group (odds ratio 0.75 (0.62 to 0.91); P=0.005, trend), after adjusting for a priori confounders. For some groups, living in areas of higher own-group density was associated with a reduction in the reporting of discrimination and with improved social support and improved social networks. However, none of these factors mediated ethnic density effects. A protective effect of living in areas of higher own-group ethnic density was present for common mental disorders for some minority groups. People living in areas of higher own-group density may report improved social support and less discrimination, but these associations did not fully account for density effects.

Binary collision approximations for the memory function for density fluctuations in equilibrium atomic liquids

NASA Astrophysics Data System (ADS)

Noah, Joyce E.

Time correlation functions of density fluctuations of liquids at equilibrium can be used to relate the microscopic dynamics of a liquid to its macroscopic transport properties. Time correlation functions are especially useful since they can be generated in a variety of ways, from scattering experiments to computer simulation to analytic theory. The kinetic theory of fluctuations in equilibrium liquids is an analytic theory for calculating correlation functions using memory functions. In this work, we use a diagrammatic formulation of the kinetic theory to develop a series of binary collision approximations for the collisional part of the memory function. We define binary collisions as collisions between two distinct density fluctuations whose identities are fixed during the duration of a collsion. R approximations are for the short time part of the memory function, and build upon the work of Ranganathan and Andersen. These approximations have purely repulsive interactions between the fluctuations. The second type of approximation, RA approximations, is for the longer time part of the memory function, where the density fluctuations now interact via repulsive and attractive forces. Although RA approximations are a natural extension of R approximations, they permit two density fluctuations to become trapped in the wells of the interaction potential, leading to long-lived oscillatory behavior, which is unphysical. Therefore we consider S approximations which describe binary particles which experience the random effect of the surroundings while interacting via repulsive or repulsive and attractive interactions. For each of these approximations for the memory function we numerically solve the kinetic equation to generate correlation functions. These results are compared to molecular dynamics results for the correlation functions. Comparing the successes and failures of the different approximations, we conclude that R approximations give more accurate intermediate and long time results while RA and S approximations do particularly well at predicting the short time behavior. Lastly, we also develop a series of non-graphically derived approximations and use an optimization procedure to determine the underlying memory function from the simulation data. These approaches provide valuable information about the memory function that will be used in the development of future kinetic theories.

Raman Optical Activity Spectra from Density Functional Perturbation Theory and Density-Functional-Theory-Based Molecular Dynamics.

PubMed

Luber, Sandra

2017-03-14

We describe the calculation of Raman optical activity (ROA) tensors from density functional perturbation theory, which has been implemented into the CP2K software package. Using the mixed Gaussian and plane waves method, ROA spectra are evaluated in the double-harmonic approximation. Moreover, an approach for the calculation of ROA spectra by means of density functional theory-based molecular dynamics is derived and used to obtain an ROA spectrum via time correlation functions, which paves the way for the calculation of ROA spectra taking into account anharmonicities and dynamic effects at ambient conditions.

Early Time Dynamics of Gluon Fields in High Energy Nuclear Collisions

NASA Astrophysics Data System (ADS)

Kapusta, Joseph I.; Chen, Guangyao; Fries, Rainer J.; Li, Yang

2016-12-01

Nuclei colliding at very high energy create a strong, quasi-classical gluon field during the initial phase of their interaction. We present an analytic calculation of the initial space-time evolution of this field in the limit of very high energies using a formal recursive solution of the Yang-Mills equations. We provide analytic expressions for the initial chromo-electric and chromo-magnetic fields and for their energy-momentum tensor. In particular, we discuss event-averaged results for energy density and energy flow as well as for longitudinal and transverse pressure of this system. Our results are generally applicable if τ < 1 /Qs. The transverse energy flow of the gluon field exhibits hydrodynamic-like contributions that follow transverse gradients of the energy density. In addition, a rapidity-odd energy flow also emerges from the non-abelian analog of Gauss' Law and generates non-vanishing angular momentum of the field. We will discuss the space-time picture that emerges from our analysis and its implications for observables in heavy ion collisions.

Quantum power functional theory for many-body dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schmidt, Matthias, E-mail: Matthias.Schmidt@uni-bayreuth.de

2015-11-07

We construct a one-body variational theory for the time evolution of nonrelativistic quantum many-body systems. The position- and time-dependent one-body density, particle current, and time derivative of the current act as three variational fields. The generating (power rate) functional is minimized by the true current time derivative. The corresponding Euler-Lagrange equation, together with the continuity equation for the density, forms a closed set of one-body equations of motion. Space- and time-nonlocal one-body forces are generated by the superadiabatic contribution to the functional. The theory applies to many-electron systems.

Functional differentiability in time-dependent quantum mechanics.

PubMed

Penz, Markus; Ruggenthaler, Michael

2015-03-28

In this work, we investigate the functional differentiability of the time-dependent many-body wave function and of derived quantities with respect to time-dependent potentials. For properly chosen Banach spaces of potentials and wave functions, Fréchet differentiability is proven. From this follows an estimate for the difference of two solutions to the time-dependent Schrödinger equation that evolve under the influence of different potentials. Such results can be applied directly to the one-particle density and to bounded operators, and present a rigorous formulation of non-equilibrium linear-response theory where the usual Lehmann representation of the linear-response kernel is not valid. Further, the Fréchet differentiability of the wave function provides a new route towards proving basic properties of time-dependent density-functional theory.

LORETA Current Source Density for Duration Mismatch Negativity and Neuropsychological Assessment in Early Schizophrenia

PubMed Central

Miyanishi, Tomohiro; Sumiyoshi, Tomiki; Higuchi, Yuko; Seo, Tomonori; Suzuki, Michio

2013-01-01

Introduction Patients with schizophrenia elicit cognitive decline from the early phase of the illness. Mismatch negativity (MMN) has been shown to be associated with cognitive function. We investigated the current source density of duration mismatch negativity (dMMN), by using low-resolution brain electromagnetic tomography (LORETA), and neuropsychological performance in subjects with early schizophrenia. Methods Data were obtained from 20 patients meeting DSM-IV criteria for schizophrenia or schizophreniform disorder, and 20 healthy control (HC) subjects. An auditory odd-ball paradigm was used to measure dMMN. Neuropsychological performance was evaluated by the brief assessment of cognition in schizophrenia Japanese version (BACS-J). Results Patients showed smaller dMMN amplitudes than those in the HC subjects. LORETA current density for dMMN was significantly lower in patients compared to HC subjects, especially in the temporal lobes. dMMN current density in the frontal lobe was positively correlated with working memory performance in patients. Conclusions This is the first study to identify brain regions showing smaller dMMN current density in early schizophrenia. Further, poor working memory was associated with decreased dMMN current density in patients. These results are likely to help understand the neural basis for cognitive impairment of schizophrenia. PMID:23577204

Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds

NASA Astrophysics Data System (ADS)

Gabardi, Silvia; Caravati, Sebastiano; Los, Jan H.; Kühne, Thomas D.; Bernasconi, Marco

2016-05-01

We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In3SbTe2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used Perdew-Becke-Ernzerhof functional. This outcome is at odd with the properties of Ge2Sb2Te5 phase change compound for which the two exchange-correlation functionals yield very similar results on the structure of the amorphous phase.

Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds.

PubMed

Gabardi, Silvia; Caravati, Sebastiano; Los, Jan H; Kühne, Thomas D; Bernasconi, Marco

2016-05-28

We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In3SbTe2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used Perdew-Becke-Ernzerhof functional. This outcome is at odd with the properties of Ge2Sb2Te5 phase change compound for which the two exchange-correlation functionals yield very similar results on the structure of the amorphous phase.

On the modular structure of the genus-one Type II superstring low energy expansion

NASA Astrophysics Data System (ADS)

D'Hoker, Eric; Green, Michael B.; Vanhove, Pierre

2015-08-01

The analytic contribution to the low energy expansion of Type II string amplitudes at genus-one is a power series in space-time derivatives with coefficients that are determined by integrals of modular functions over the complex structure modulus of the world-sheet torus. These modular functions are associated with world-sheet vacuum Feynman diagrams and given by multiple sums over the discrete momenta on the torus. In this paper we exhibit exact differential and algebraic relations for a certain infinite class of such modular functions by showing that they satisfy Laplace eigenvalue equations with inhomogeneous terms that are polynomial in non-holomorphic Eisenstein series. Furthermore, we argue that the set of modular functions that contribute to the coefficients of interactions up to order are linear sums of functions in this class and quadratic polynomials in Eisenstein series and odd Riemann zeta values. Integration over the complex structure results in coefficients of the low energy expansion that are rational numbers multiplying monomials in odd Riemann zeta values.

A matrix-based approach to solving the inverse Frobenius-Perron problem using sequences of density functions of stochastically perturbed dynamical systems

NASA Astrophysics Data System (ADS)

Nie, Xiaokai; Coca, Daniel

2018-01-01

The paper introduces a matrix-based approach to estimate the unique one-dimensional discrete-time dynamical system that generated a given sequence of probability density functions whilst subjected to an additive stochastic perturbation with known density.

A matrix-based approach to solving the inverse Frobenius-Perron problem using sequences of density functions of stochastically perturbed dynamical systems.

PubMed

Nie, Xiaokai; Coca, Daniel

2018-01-01

The paper introduces a matrix-based approach to estimate the unique one-dimensional discrete-time dynamical system that generated a given sequence of probability density functions whilst subjected to an additive stochastic perturbation with known density.

T -odd correlations in polarized top quark decays in the sequential decay t (↑)→Xb+W+(→ℓ++νℓ) and in the quasi-three-body decay t (↑)→ Xb+ℓ++νℓ

NASA Astrophysics Data System (ADS)

Fischer, M.; Groote, S.; Körner, J. G.

2018-05-01

We identify the T -odd structure functions that appear in the description of polarized top quark decays in the sequential decay t (↑)→Xb+W+(→ℓ++νℓ) (two structure functions) and the quasi-three-body decay t (↑)→X b+ℓ++νℓ (one structure function). A convenient measure of the magnitude of the T -odd structure functions is the contribution of the imaginary part Im gR of the right-chiral tensor coupling gR to the T -odd structure functions which we work out. Contrary to the case of QCD, the NLO electroweak corrections to polarized top quark decays admit absorptive one-loop vertex contributions. We analytically calculate the imaginary parts of the relevant four electroweak one-loop triangle vertex diagrams and determine their contributions to the T -odd helicity structure functions that appear in the description of polarized top quark decays.

Event-by-event gluon multiplicity, energy density, and eccentricities in ultrarelativistic heavy-ion collisions

NASA Astrophysics Data System (ADS)

Schenke, Björn; Tribedy, Prithwish; Venugopalan, Raju

2012-09-01

The event-by-event multiplicity distribution, the energy densities and energy density weighted eccentricity moments ɛn (up to n=6) at early times in heavy-ion collisions at both the BNL Relativistic Heavy Ion Collider (RHIC) (s=200GeV) and the CERN Large Hardron Collider (LHC) (s=2.76TeV) are computed in the IP-Glasma model. This framework combines the impact parameter dependent saturation model (IP-Sat) for nucleon parton distributions (constrained by HERA deeply inelastic scattering data) with an event-by-event classical Yang-Mills description of early-time gluon fields in heavy-ion collisions. The model produces multiplicity distributions that are convolutions of negative binomial distributions without further assumptions or parameters. In the limit of large dense systems, the n-particle gluon distribution predicted by the Glasma-flux tube model is demonstrated to be nonperturbatively robust. In the general case, the effect of additional geometrical fluctuations is quantified. The eccentricity moments are compared to the MC-KLN model; a noteworthy feature is that fluctuation dominated odd moments are consistently larger than in the MC-KLN model.

Association between Executive Function and Problematic Adolescent Driving

PubMed Central

Pope, Caitlin N.; Ross, Lesley A.; Stavrinos, Despina

2016-01-01

Objective Motor vehicle collisions (MVCs) are one of the leading causes of injury and death for adolescents. Driving is a complex activity that is highly reliant on executive function to safely navigate through the environment. Little research has examined the efficacy of using self-reported executive function measures for assessing adolescent driving risk. This study examined the Behavior Rating Inventory of Executive Function (BRIEF) questionnaire and performance based-executive function tasks as potential predictors of problematic driving outcomes in adolescents. Methods Forty-six adolescent drivers completed the (1) BRIEF, (2) Trail Making Test (TMT), (3) Backwards Digit Span, and (4) self-report on three problematic driving outcomes: the number of times of having been pulled over by a police officer, the number of tickets issued, and the number of MVCs. Results Greater self-reported difficulty with planning and organization was associated with greater odds of having a MVC, while inhibition difficulties were associated with greater odds of receiving a ticket. Greater self-reported difficulty across multiple BRIEF subscales was associated with greater odds of being pulled over. Conclusion Overall findings indicated that the BRIEF, an ecological measure of executive function, showed significant association with self-reported problematic driving outcomes in adolescents. No relationship was found between performance-based executive function measures and self-reported driving outcomes. The BRIEF could offer unique and quick insight into problematic driving behavior and potentially be an indicator of driving risk in adolescent drivers during clinical evaluations. PMID:27661394

The influence of sub-grid scale motions on particle collision in homogeneous isotropic turbulence

NASA Astrophysics Data System (ADS)

Xiong, Yan; Li, Jing; Liu, Zhaohui; Zheng, Chuguang

2018-02-01

The absence of sub-grid scale (SGS) motions leads to severe errors in particle pair dynamics, which represents a great challenge to the large eddy simulation of particle-laden turbulent flow. In order to address this issue, data from direct numerical simulation (DNS) of homogenous isotropic turbulence coupled with Lagrangian particle tracking are used as a benchmark to evaluate the corresponding results of filtered DNS (FDNS). It is found that the filtering process in FDNS will lead to a non-monotonic variation of the particle collision statistics, including radial distribution function, radial relative velocity, and the collision kernel. The peak of radial distribution function shifts to the large-inertia region due to the lack of SGS motions, and the analysis of the local flowstructure characteristic variable at particle position indicates that the most effective interaction scale between particles and fluid eddies is increased in FDNS. Moreover, this scale shifting has an obvious effect on the odd-order moments of the probability density function of radial relative velocity, i.e. the skewness, which exhibits a strong correlation to the variance of radial distribution function in FDNS. As a whole, the radial distribution function, together with radial relative velocity, can compensate the SGS effects for the collision kernel in FDNS when the Stokes number based on the Kolmogorov time scale is greater than 3.0. However, it still leaves considerable errors for { St}_k <3.0.

Equilibrium finite-frequency noise of an interacting mesoscopic capacitor studied in time-dependent density functional theory

NASA Astrophysics Data System (ADS)

Dittmann, Niklas; Splettstoesser, Janine; Helbig, Nicole

2018-03-01

We calculate the frequency-dependent equilibrium noise of a mesoscopic capacitor in time-dependent density functional theory (TDDFT). The capacitor is modeled as a single-level quantum dot with on-site Coulomb interaction and tunnel coupling to a nearby reservoir. The noise spectra are derived from linear-response conductances via the fluctuation-dissipation theorem. Thereby, we analyze the performance of a recently derived exchange-correlation potential with time-nonlocal density dependence in the finite-frequency linear-response regime. We compare our TDDFT noise spectra with real-time perturbation theory and find excellent agreement for noise frequencies below the reservoir temperature.

Dynamic Structure Factor: An Introduction

NASA Astrophysics Data System (ADS)

Sturm, K.

1993-02-01

The doubly differential cross-section for weak inelastic scattering of waves or particles by manybody systems is derived in Born approximation and expressed in terms of the dynamic structure factor according to van Hove. The application of this very general scheme to scattering of neutrons, x-rays and high-energy electrons is discussed briefly. The dynamic structure factor, which is the space and time Fourier transform of the density-density correlation function, is a property of the many-body system independent of the external probe and carries information on the excitation spectrum of the system. The relation of the electronic structure factor to the density-density response function defined in linear-response theory is shown using the fluctuation-dissipation theorem. This is important for calculations, since the response function can be calculated approximately from the independent-particle response function in self-consistent field approximations, such as the random-phase approximation or the local-density approximation of the density functional theory. Since the density-density response function also determines the dielectric function, the dynamic structure can be expressed by the dielectric function.

Association of Housing Disrepair Indicators with Cockroach and Rodent Infestations in a Cohort of Pregnant Latina Women and Their Children

PubMed Central

Bradman, Asa; Chevrier, Jonathan; Tager, Ira; Lipsett, Michael; Sedgwick, Jaqueline; Macher, Janet; Vargas, Ana B.; Cabrera, Elvia B.; Camacho, Jose M.; Weldon, Rosana; Kogut, Katherine; Jewell, Nicholas P.; Eskenazi, Brenda

2005-01-01

Health burdens associated with poor housing and indoor pest infestations are likely to affect young children in particular, who spend most of their time indoors at home. We completed environmental assessments in 644 homes of pregnant Latina women and their children living in the Salinas Valley, California. High residential densities were common, with 39% of homes housing > 1.5 persons per room. Housing disrepair was also common: 58% of homes had peeling paint, 43% had mold, 25% had water damage, and 11% had rotting wood. Evidence of cockroaches and rodents was present in 60% and 32% of homes, respectively. Compared with representative national survey data from the U.S. Department of Housing and Urban Development, homes in our sample were more likely to have rodents, peeling paint, leaks under sinks, and much higher residential densities. The odds of rodent infestations in homes increased in the presence of peeling paint [odds ratio (OR) 2.1; 95% confidence interval (CI), 1.5–3.1], water damage (OR 1.9; 95% CI, 1.2–2.7), and mold (OR 1.5; 95% CI, 1.0–2.1). The odds of cockroach infestation increased in the presence of peeling paint (OR 3.8; 95% CI, 2.7–5.6), water damage (OR 1.9; 95% CI, 1.2–2.9), or high residential density (OR 2.1; 95% CI, 1.2–3.8). Homes that were less clean than average were more prone to both types of infestations. Pesticides were stored or used in 51% of households, partly to control roach and rodent infestations. These data indicate that adverse housing conditions are common in this community and increase the likelihood of pest infestations and home pesticide use. Interventions to improve housing and promote children’s health and safety in this population are needed. PMID:16330367

Measurements of copper ground-state and metastable level population densities in a copper-chloride laser

NASA Technical Reports Server (NTRS)

Nerheim, N. M.

1977-01-01

The population densities of both the ground and the 2D(5/2) metastable states of copper atoms in a double-pulsed copper-chloride laser are correlated with laser energy as a function of time after the dissociation current pulse. Time-resolved density variations of the ground and excited copper atoms were derived from measurements of optical absorption at 324.7 and 510.6 nm, respectively, over a wide range of operating conditions in laser tubes with diameters of 4 to 40 mm. The minimum delay between the two current pulses at which lasing was observed is shown to be a function of the initial density and subsequent decay of the metastable state. Similarly, the maximum delay is shown to be a function of the initial density and decay of the ground state.

Associations between Body Composition Indices and Metabolic Disorders in Chinese Adults: A Cross-Sectional Observational Study

PubMed Central

Zhang, Rong; Dong, Sheng-Yong; Wang, Fei; Ma, Cong; Zhao, Xiao-Lan; Zeng, Qiang; Fei, Ao

2018-01-01

Background: Obesity induces dyslipidemia, hypertension, glucose intolerance, and inflammatory state, which results in atherogenic processes, diabetes, and cardiovascular disease. We usually use body composition indices, such as body mass index (BMI), body fat percentage (BFP), waist circumference-height ratio (WHtR), and waist-hip ratio (WHR) to reflect the obesity. The aim of this large population-based cross-sectional study was to investigate the associations between body composition indices and metabolic parameters in Chinese adults. Methods: A total of 12,018 Chinese adults were included. Body composition indices, such as BMI, BFP, WHtR, and WHR, and metabolic parameters, such as systolic blood pressure (SBP), diastolic blood pressure (DBP), total cholesterol (TC), triglyceride (TG), low-density lipoprotein-cholesterol (LDL-C), high-density lipoprotein-cholesterol (HDL-C), fasting blood glucose (FBG), 2 h postprandial blood glucose (2h PBG), glycosylated hemoglobin (HbA1c), fasting insulin (FINS), insulin resistance index (HOMA-IR), high-sensitivity C-reactive protein (hs-CRP), and white blood cell count (WBC), were measured and analyzed. All analyses were stratified by gender. Results: All body composition indices and metabolic parameters except 2h PBG differed significantly between males and females (all P < 0.001). BMI was positively associated with SBP, DBP, LDL-C, TC, TG, FBG, 2h PBG, HbA1c, FINS, HOMA-IR, hs-CRP, and WBC, and inversely associated with HDL-C; similar relationships were identified between the metabolic parameters and BFP, WHtR, and WHR. In the multivariate analysis, the odds of impaired glucose regulation, dyslipidemia, insulin resistance, and increased hs-CRP were 1.36, 1.92, 3.44, and 1.27 times greater in the overweight group than those in the normal weight group, respectively, and 1.66, 3.26, 7.53, and 1.70 times greater in the obese group than those in the normal weight group, respectively. The odds of dyslipidemia and hs-CRP were 1.29 and 1.38 times greater in the BFP ≥28.0% group than in the BFP <28.0% group, respectively. The odds of dyslipidemia, HOMA-IR, and hs-CRP were 1.55, 1.26, and 1.48 times greater in the WHtR ≥0.96 group than in the WHtR <0.96 group, respectively. Among males, the odds of HOMA-IR were 1.46 times greater in the WHR ≥0.54 group than in the WHR <0.54 group. Similar results were observed in females. Conclusions: This study identified positive associations between all evaluated body composition indices and metabolic parameters in Chinese adults. Among the body composition indices, BMI predicted four of the five evaluated metabolic disorders in both gender groups. PMID:29451141

Physical Function in Older Men With Hyperkyphosis

PubMed Central

Harrison, Stephanie L.; Fink, Howard A.; Marshall, Lynn M.; Orwoll, Eric; Barrett-Connor, Elizabeth; Cawthon, Peggy M.; Kado, Deborah M.

2015-01-01

Background. Age-related hyperkyphosis has been associated with poor physical function and is a well-established predictor of adverse health outcomes in older women, but its impact on health in older men is less well understood. Methods. We conducted a cross-sectional study to evaluate the association of hyperkyphosis and physical function in 2,363 men, aged 71–98 (M = 79) from the Osteoporotic Fractures in Men Study. Kyphosis was measured using the Rancho Bernardo Study block method. Measurements of grip strength and lower extremity function, including gait speed over 6 m, narrow walk (measure of dynamic balance), repeated chair stands ability and time, and lower extremity power (Nottingham Power Rig) were included separately as primary outcomes. We investigated associations of kyphosis and each outcome in age-adjusted and multivariable linear or logistic regression models, controlling for age, clinic, education, race, bone mineral density, height, weight, diabetes, and physical activity. Results. In multivariate linear regression, we observed a dose-related response of worse scores on each lower extremity physical function test as number of blocks increased, p for trend ≤.001. Using a cutoff of ≥4 blocks, 20% (N = 469) of men were characterized with hyperkyphosis. In multivariate logistic regression, men with hyperkyphosis had increased odds (range 1.5–1.8) of being in the worst quartile of performing lower extremity physical function tasks (p < .001 for each outcome). Kyphosis was not associated with grip strength in any multivariate analysis. Conclusions. Hyperkyphosis is associated with impaired lower extremity physical function in older men. Further studies are needed to determine the direction of causality. PMID:25431353

Multispecies reaction-diffusion systems

NASA Astrophysics Data System (ADS)

Aghamohammadi, A.; Fatollahi, A. H.; Khorrami, M.; Shariati, A.

2000-10-01

Multispecies reaction-diffusion systems, for which the time evolution equations of correlation functions become a closed set, are considered. A formal solution for the average densities is found. Some special interactions and the exact time dependence of the average densities in these cases are also studied. For the general case, the large-time behavior of the average densities has also been obtained.

Spectroscopic and time-dependent density functional investigation of the role of structure on the acid-base effects of citrinin detection

USDA-ARS?s Scientific Manuscript database

A time dependent density functional (TD-DFT) study was carried out on tautomers and ionic forms of citrinin to gain insight into the role of chemical structure and micellar environments on detection. Steady state fluorescence studies of citrinin in micellar aqueous solutions produced unusual results...

Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme.

PubMed

Li, Shaohong L; Truhlar, Donald G

2015-07-14

Time-dependent density functional theory (TDDFT) with conventional local and hybrid functionals such as the local and hybrid generalized gradient approximations (GGA) seriously underestimates the excitation energies of Rydberg states, which limits its usefulness for applications such as spectroscopy and photochemistry. We present here a scheme that modifies the exchange-enhancement factor to improve GGA functionals for Rydberg excitations within the TDDFT framework while retaining their accuracy for valence excitations and for the thermochemical energetics calculated by ground-state density functional theory. The scheme is applied to a popular hybrid GGA functional and tested on data sets of valence and Rydberg excitations and atomization energies, and the results are encouraging. The scheme is simple and flexible. It can be used to correct existing functionals, and it can also be used as a strategy for the development of new functionals.

Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Shaohong L.; Truhlar, Donald G.

Time-dependent density functional theory (TDDFT) with conventional local and hybrid functionals such as the local and hybrid generalized gradient approximations (GGA) seriously underestimates the excitation energies of Rydberg states, which limits its usefulness for applications such as spectroscopy and photochemistry. We present here a scheme that modifies the exchange-enhancement factor to improve GGA functionals for Rydberg excitations within the TDDFT framework while retaining their accuracy for valence excitations and for the thermochemical energetics calculated by ground-state density functional theory. The scheme is applied to a popular hybrid GGA functional and tested on data sets of valence and Rydberg excitations andmore » atomization energies, and the results are encouraging. The scheme is simple and flexible. It can be used to correct existing functionals, and it can also be used as a strategy for the development of new functionals.« less

Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme

DOE PAGES

Li, Shaohong L.; Truhlar, Donald G.

2015-05-22

Time-dependent density functional theory (TDDFT) with conventional local and hybrid functionals such as the local and hybrid generalized gradient approximations (GGA) seriously underestimates the excitation energies of Rydberg states, which limits its usefulness for applications such as spectroscopy and photochemistry. We present here a scheme that modifies the exchange-enhancement factor to improve GGA functionals for Rydberg excitations within the TDDFT framework while retaining their accuracy for valence excitations and for the thermochemical energetics calculated by ground-state density functional theory. The scheme is applied to a popular hybrid GGA functional and tested on data sets of valence and Rydberg excitations andmore » atomization energies, and the results are encouraging. The scheme is simple and flexible. It can be used to correct existing functionals, and it can also be used as a strategy for the development of new functionals.« less

X-ray absorption in insulators with non-Hermitian real-time time-dependent density functional theory.

PubMed

Fernando, Ranelka G; Balhoff, Mary C; Lopata, Kenneth

2015-02-10

Non-Hermitian real-time time-dependent density functional theory was used to compute the Si L-edge X-ray absorption spectrum of α-quartz using an embedded finite cluster model and atom-centered basis sets. Using tuned range-separated functionals and molecular orbital-based imaginary absorbing potentials, the excited states spanning the pre-edge to ∼20 eV above the ionization edge were obtained in good agreement with experimental data. This approach is generalizable to TDDFT studies of core-level spectroscopy and dynamics in a wide range of materials.

Unveiling the nature of post-linear response Z-vector method for time-dependent density functional theory.

PubMed

Pastore, Mariachiara; Assfeld, Xavier; Mosconi, Edoardo; Monari, Antonio; Etienne, Thibaud

2017-07-14

We report a theoretical study on the analysis of the relaxed one-particle difference density matrix characterizing the passage from the ground to the excited state of a molecular system, as obtained from time-dependent density functional theory. In particular, this work aims at using the physics contained in the so-called Z-vector, which differentiates between unrelaxed and relaxed difference density matrices to analyze excited states' nature. For this purpose, we introduce novel quantum-mechanical quantities, based on the detachment/attachment methodology, for analysing the Z-vector transformation for different molecules and density functional theory functionals. A derivation pathway of these novel descriptors is reported, involving a numerical integration to be performed in the Euclidean space on the density functions. This topological analysis is then applied to two sets of chromophores, and the correlation between the level of theory and the behavior of our descriptors is properly rationalized. In particular, the effect of range-separation on the relaxation amplitude is discussed. The relaxation term is finally shown to be system-specific (for a given level of theory) and independent of the number of electrons (i.e., the relaxation amplitude is not simply the result of a collective phenomenon).

Single-particle energies and density of states in density functional theory

NASA Astrophysics Data System (ADS)

van Aggelen, H.; Chan, G. K.-L.

2015-07-01

Time-dependent density functional theory (TD-DFT) is commonly used as the foundation to obtain neutral excited states and transition weights in DFT, but does not allow direct access to density of states and single-particle energies, i.e. ionisation energies and electron affinities. Here we show that by extending TD-DFT to a superfluid formulation, which involves operators that break particle-number symmetry, we can obtain the density of states and single-particle energies from the poles of an appropriate superfluid response function. The standard Kohn- Sham eigenvalues emerge as the adiabatic limit of the superfluid response under the assumption that the exchange- correlation functional has no dependence on the superfluid density. The Kohn- Sham eigenvalues can thus be interpreted as approximations to the ionisation energies and electron affinities. Beyond this approximation, the formalism provides an incentive for creating a new class of density functionals specifically targeted at accurate single-particle eigenvalues and bandgaps.

Excited state absorption spectra of dissolved and aggregated distyrylbenzene: A TD-DFT state and vibronic analysis

NASA Astrophysics Data System (ADS)

Oliveira, Eliezer Fernando; Shi, Junqing; Lavarda, Francisco Carlos; Lüer, Larry; Milián-Medina, Begoña; Gierschner, Johannes

2017-07-01

A time-dependent density functional theory study is performed to reveal the excited state absorption (ESA) features of distyrylbenzene (DSB), a prototype π-conjugated organic oligomer. Starting with a didactic insight to ESA based on simple molecular orbital and configuration considerations, the performance of various density functional theory functionals is tested to reveal the full vibronic ESA features of DSB at short and long probe delay times.

High and odd impact exercise training improved physical function and fall risk factors in community-dwelling older men

PubMed Central

Allison, Sarah J.; Brooke-Wavell, Katherine; Folland, Jonathan

2018-01-01

High impact exercise programmes can improve bone strength, but little is known about whether this type of training further benefits fracture risk by improving physical function in older people. Objectives: This study investigated the influence of high impact exercise on balance, muscle function and morphology in older men. Methods: Fifty, healthy men (65-80 years) were assigned to a 6-month multidirectional hopping programme (TG) and twenty age and physical activity matched volunteers served as controls (CG). Before and after training, muscle function (hop performance, leg press and plantar- and dorsiflexion strength) and physiological determinants (muscle thickness and architecture) as well as balance control (sway path, one leg stance duration) were measured. Resting gastrocnemius medialis (GM) muscle thickness and architecture were assessed using ultrasonography. Results: Significant improvements in hop impulse (+12%), isometric leg-press strength (+4%) and ankle plantarflexion strength (+11%), dorsiflexor strength (+20%) were found in the TG compared to the CG (ANOVA interaction, P<0.05) and unilateral stance time improved over time for TG. GM muscle thickness indicated modest hypertrophy (+4%), but muscle architecture was unchanged. Conclusion: The positive changes in strength and balance after high impact and odd impact training would be expected to improve physical function in older adults. PMID:29504585

High and odd impact exercise training improved physical function and fall risk factors in community-dwelling older men.

PubMed

Allison, Sarah J; Brooke-Wavell, Katherine; Folland, Jonathan

2018-03-01

High impact exercise programmes can improve bone strength, but little is known about whether this type of training further benefits fracture risk by improving physical function in older people. This study investigated the influence of high impact exercise on balance, muscle function and morphology in older men. Fifty, healthy men (65-80 years) were assigned to a 6-month multidirectional hopping programme (TG) and twenty age and physical activity matched volunteers served as controls (CG). Before and after training, muscle function (hop performance, leg press and plantar- and dorsiflexion strength) and physiological determinants (muscle thickness and architecture) as well as balance control (sway path, one leg stance duration) were measured. Resting gastrocnemius medialis (GM) muscle thickness and architecture were assessed using ultrasonography. Significant improvements in hop impulse (+12%), isometric leg-press strength (+4%) and ankle plantarflexion strength (+11%), dorsiflexor strength (+20%) were found in the TG compared to the CG (ANOVA interaction, P⟨0.05) and unilateral stance time improved over time for TG. GM muscle thickness indicated modest hypertrophy (+4%), but muscle architecture was unchanged. The positive changes in strength and balance after high impact and odd impact training would be expected to improve physical function in older adults.

Nonlocal and Nonadiabatic Effects in the Charge-Density Response of Solids: A Time-Dependent Density-Functional Approach

NASA Astrophysics Data System (ADS)

Panholzer, Martin; Gatti, Matteo; Reining, Lucia

2018-04-01

The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the most widely used approaches for the calculation of dielectric functions, which is time-dependent density functional theory (TDDFT) in the adiabatic local density approximation (ALDA). Here, we propose an approximation to the TDDFT exchange-correlation kernel which is nonadiabatic and nonlocal. It is extracted from correlated calculations in the homogeneous electron gas, where we have tabulated it for a wide range of wave vectors and frequencies. A simple mean density approximation allows one to use it in inhomogeneous materials where the density varies on a scale of 1.6 rs or faster. This kernel contains effects that are completely absent in the ALDA; in particular, it correctly describes the double plasmon in the dynamic structure factor of sodium, and it shows the characteristic low-energy peak that appears in systems with low electronic density. It also leads to an overall quantitative improvement of spectra.

Nonlocal and Nonadiabatic Effects in the Charge-Density Response of Solids: A Time-Dependent Density-Functional Approach.

PubMed

Panholzer, Martin; Gatti, Matteo; Reining, Lucia

2018-04-20

The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the most widely used approaches for the calculation of dielectric functions, which is time-dependent density functional theory (TDDFT) in the adiabatic local density approximation (ALDA). Here, we propose an approximation to the TDDFT exchange-correlation kernel which is nonadiabatic and nonlocal. It is extracted from correlated calculations in the homogeneous electron gas, where we have tabulated it for a wide range of wave vectors and frequencies. A simple mean density approximation allows one to use it in inhomogeneous materials where the density varies on a scale of 1.6 r_{s} or faster. This kernel contains effects that are completely absent in the ALDA; in particular, it correctly describes the double plasmon in the dynamic structure factor of sodium, and it shows the characteristic low-energy peak that appears in systems with low electronic density. It also leads to an overall quantitative improvement of spectra.

Investigation of Cool and Hot Executive Function in ODD/CD Independently of ADHD

ERIC Educational Resources Information Center

Hobson, Christopher W.; Scott, Stephen; Rubia, Katya

2011-01-01

Background: Children with oppositional defiant disorder/conduct disorder (ODD/CD) have shown deficits in "cool" abstract-cognitive, and "hot" reward-related executive function (EF) tasks. However, it is currently unclear to what extent ODD/CD is associated with neuropsychological deficits, independently of attention deficit hyperactivity disorder…

Sex-dependent Association of a Common Low Density Lipoprotein Receptor Polymorphism with RNA Splicing Efficiency in the Brain and Alzheimers Disease

PubMed Central

Zou, Fanggeng; Gopalraj, Rangaraj K.; Lok, Johann; Zhu, Haiyan; Ling, I-Fang; Simpson, James F.; Tucker, H. Michael; Kelly, Jeremiah F.; Younkin, Samuel G.; Dickson, Dennis W.; Petersen, Ronald C; Graff-Radford, Neill R.; Bennett, David A.; Crook, Julia E.; G.Younkin, Steven; Estus, Steven

2008-01-01

Since apoE allele status is the predominant Alzheimers disease (AD) genetic risk factor, functional single nucleotide polymorphisms (SNP)s in brain apoE receptors represent excellent candidates for association with AD. Recently, we identified a SNP, rs688, as modulating the splicing efficiency of low-density lipoprotein receptor (LDLR) exon 12 in the female human liver and in minigene transfected HepG2 cells. Moreover, the rs688T minor allele associated with significantly higher LDL and total cholesterol in women in the Framingham Offspring Study. Since LDLR is a major apoE receptor in the brain, we hypothesized that rs688 modulates LDLR splicing in neural tissues and associates with AD. To evaluate this hypothesis, we first transfected LDLR minigenes into SH-SY5Y neuroblastoma cells and found that rs688T reduces exon 12 inclusion in this neural model. We then evaluated rs688 association with exon 12 splicing efficiency in vivo by quantifying LDLR splicing in human anterior cingulate tissue obtained at autopsy; the rs688T allele associated with decreased LDLR exon 12 splicing efficiency in aged men but not women. Lastly, we evaluated whether rs688 associates with AD by genotyping DNA from 1,457 men and 2,055 women drawn from three case-control series. The rs688T/T genotype was associated with increased AD odds in males (recessive model, odds ratio (OR) of 1.49, 95% confidence interval (CI) of 1.13−1.97, uncorrected p=0.005), but not in females. In summary, these studies identify a functional apoE receptor SNP that is associated with AD in a sex-dependent fashion. PMID:18065781

SSI/SSDI Outreach, Access, and Recovery (SOAR): Disability Application Outcomes Among Homeless Adults.

PubMed

Lowder, Evan M; Desmarais, Sarah L; Neupert, Shevaun D; Truelove, Melissa A

2017-11-01

The SSI/SSDI Outreach, Access, and Recovery (SOAR) program has been shown to increase access to Supplemental Security Income and Social Security Disability Insurance benefits among homeless adults. However, little empirical data exist on how or for whom SOAR achieves successful application outcomes. This study investigated applicant and application characteristics associated with disability application outcomes among homeless adults. Secondary data on 6,361 SOAR-assisted applications were obtained. Multilevel models investigated between-applicant differences in application processing time and decision as a function of applicant and application characteristics. Older age and living in an institution were associated with greater odds of application approval. Female gender and receipt of public assistance were associated with longer processing time and lower odds of approval. Except for quality review, SOAR critical components were associated with greater odds of approval. Women and adults receiving public assistance appear disadvantaged in the SOAR application process. SOAR critical components promote successful disability application outcomes.

The association of medical conditions and presenteeism.

PubMed

Burton, Wayne N; Pransky, Glenn; Conti, Daniel J; Chen, Chin-Yu; Edington, Dee W

2004-06-01

A self-reported measure of four domains of work impairment based on the Work Limitations Questionnaire was completed by 16,651 employees of a large financial services corporation. Using a multivariate model to control for coexisting conditions, age, and gender, significant relationships were observed between medical conditions and patterns of impaired work performance. Depression was highly associated with work limitations in time management (odds ratio [OR] = 2.05), interpersonal/mental functioning (OR = 2.50), and overall output (OR = 2.24). Arthritis (OR = 1.56) and low back pain (OR = 1.32) were associated with physical function limitations. These same two conditions were associated with limitations in mental/interpersonal functioning but with low back pain having the higher odds ratio (OR = 1.54 vs. 1.22). These results suggest that worksite interventions (eg, disease management programs) should be tailored to the unique effects observed with specific medical conditions. More targeted programs could have important benefits for productivity in the workplace.

Non-Fickian dispersion of groundwater age

PubMed Central

Engdahl, Nicholas B.; Ginn, Timothy R.; Fogg, Graham E.

2014-01-01

We expand the governing equation of groundwater age to account for non-Fickian dispersive fluxes using continuous random walks. Groundwater age is included as an additional (fifth) dimension on which the volumetric mass density of water is distributed and we follow the classical random walk derivation now in five dimensions. The general solution of the random walk recovers the previous conventional model of age when the low order moments of the transition density functions remain finite at their limits and describes non-Fickian age distributions when the transition densities diverge. Previously published transition densities are then used to show how the added dimension in age affects the governing differential equations. Depending on which transition densities diverge, the resulting models may be nonlocal in time, space, or age and can describe asymptotic or pre-asymptotic dispersion. A joint distribution function of time and age transitions is developed as a conditional probability and a natural result of this is that time and age must always have identical transition rate functions. This implies that a transition density defined for age can substitute for a density in time and this has implications for transport model parameter estimation. We present examples of simulated age distributions from a geologically based, heterogeneous domain that exhibit non-Fickian behavior and show that the non-Fickian model provides better descriptions of the distributions than the Fickian model. PMID:24976651

Effectiveness of differing trap types for the detection of emerald ash borer (Coleoptera: Buprestidae).

PubMed

Marshall, Jordan M; Storer, Andrew J; Fraser, Ivich; Beachy, Jessica A; Mastro, Victor C

2009-08-01

The early detection of populations of a forest pest is important to begin initial control efforts, minimizing the risk of further spread and impact. Emerald ash borer (Agrilus planipennis Fairmaire) is an introduced pestiferous insect of ash (Fraxinus spp. L.) in North America. The effectiveness of trapping techniques, including girdled trap trees with sticky bands and purple prism traps, was tested in areas with low- and high-density populations of emerald ash borer. At both densities, large girdled trap trees (>30 cm diameter at breast height [dbh], 1.37 m in height) captured a higher rate of adult beetles per day than smaller trees. However, the odds of detecting emerald ash borer increased as the dbh of the tree increased by 1 cm for trap trees 15-25 cm dbh. Ash species used for the traps differed in the number of larvae per cubic centimeter of phloem. Emerald ash borer larvae were more likely to be detected below, compared with above, the crown base of the trap tree. While larval densities within a trap tree were related to the species of ash, adult capture rates were not. These results provide support for focusing state and regional detection programs on the detection of emerald ash borer adults. If bark peeling for larvae is incorporated into these programs, peeling efforts focused below the crown base may increase likelihood of identifying new infestations while reducing labor costs. Associating traps with larger trees ( approximately 25 cm dbh) may increase the odds of detecting low-density populations of emerald ash borer, possibly reducing the time between infestation establishment and implementing management strategies.

Unstable density distribution associated with equatorial plasma bubble

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kherani, E. A., E-mail: esfhan.kherani@inpe.br; Meneses, F. Carlos de; Bharuthram, R.

2016-04-15

In this work, we present a simulation study of equatorial plasma bubble (EPB) in the evening time ionosphere. The fluid simulation is performed with a high grid resolution, enabling us to probe the steepened updrafting density structures inside EPB. Inside the density depletion that eventually evolves as EPB, both density and updraft are functions of space from which the density as implicit function of updraft velocity or the density distribution function is constructed. In the present study, this distribution function and the corresponding probability distribution function are found to evolve from Maxwellian to non-Maxwellian as the initial small depletion growsmore » to EPB. This non-Maxwellian distribution is of a gentle-bump type, in confirmation with the recently reported distribution within EPB from space-borne measurements that offer favorable condition for small scale kinetic instabilities.« less

Theoretical and experimental α decay half-lives of the heaviest odd-Z elements and general predictions

NASA Astrophysics Data System (ADS)

Zhang, H. F.; Royer, G.

2007-10-01

Theoretical α decay half-lives of the heaviest odd-Z nuclei are calculated using the experimental Qα value. The barriers in the quasimolecular shape path are determined within a Generalized Liquid Drop Model (GLDM) and the WKB approximation is used. The results are compared with calculations using the Density-Dependent M3Y (DDM3Y) effective interaction and the Viola-Seaborg-Sobiczewski (VSS) formulas. The calculations provide consistent estimates for the half-lives of the α decay chains of these superheavy elements. The experimental data stand between the GLDM calculations and VSS ones in the most time. Predictions are provided for the α decay half-lives of other superheavy nuclei within the GLDM and VSS approaches using the recent extrapolated Qα of Audi, Wapstra, and Thibault [Nucl. Phys. A729, 337 (2003)], which may be used for future experimental assignment and identification.

Revised and extended level scheme of the doubly-odd nucleus {sup 188}Ir

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jungclaus, A.; Modamio, V.; Egido, J. L.

2008-02-15

High-spin states in the doubly odd Z=77 nucleus {sup 188}Ir were studied using the reaction {sup 186}W({sup 7}Li, 5n) at 59 MeV and the GASP spectrometer for {gamma}-ray detection. The level structures recently suggested to be built on the known 4.1(3) ms isomeric state of this nucleus have been considerably revised and extended and an isomer with a lifetime of 17.7(2) ns has been identified within the main decay sequence. In addition two rotational bands built on low spin states below the ms isomer have been observed for the first time. The basic features of the excitation scheme of {supmore » 188}Ir are discussed within the Hartree-Fock-Bogoliubov theory within the Lipkin-Nogami approach with the finite-range density-dependent Gogny force.« less

Emotional Regulation and Executive Function Deficits in Unmedicated Chinese Children with Oppositional Defiant Disorder.

PubMed

Jiang, Wenqing; Li, Yan; Du, Yasong; Fan, Juan

2016-05-01

This study aims to explore the feature of emotional regulation and executive functions in oppositional defiant disorder (ODD) children. The emotional regulation and executive functions of adolescents with ODD, as well as the relationship between the two factors were analyzed using tools including Adolescent Daily Emotional Regulation Questionnaire (ADERQ), Wisconsin Card Sorting Test (WCST) and Cambridge Neuropsychological Test Automated Battery (CANTAB), in comparison with attention deficit hyperactivity disorder (ADHD) children without behavioral problem and healthy children; the ADERQ assessed emotional regulation ability and others were used to assess executive function. Compared to normal children, the ODD group displayed significant differences in the scores of cognitive reappraisal, rumination, expressive suppression, and revealing of negative emotions, as well as in the score of cognitive reappraisal of positive emotions. WCST perseverative errors were well correlated with rumination of negative emotions (r=0.47). Logistic regression revealed that the minimum number of moves in the Stocking of Cambridge (SOC) test (one test in CANTAB) and negative emotion revealing, were strongly associated with ODD diagnosis. Children with ODD showed emotion dysregulation, with negative emotion dysregulation as the main feature. Emotion dysregulation and the lack of ability to plan lead to executive function deficits. The executive function deficits may guide us to understand the deep mechanism under ODD.

Childhood trauma as a risk factor for psychosis: A sib-pair study.

PubMed

Barrigón, María Luisa; Diaz, Francisco J; Gurpegui, Manuel; Ferrin, Maite; Salcedo, María Dolores; Moreno-Granados, Josefa; Cervilla, Jorge A; Ruiz-Veguilla, Miguel

2015-11-01

Childhood trauma, cannabis use and certain personality traits have been related to the development of psychosis. This study uses a sib-pair design to examine the association between childhood trauma and psychosis controlling for cannabis use and neuroticism. We evaluated 60 patient-sibling pairs, conformed by patients with functional psychosis in the first five years of their illness matched with a non-psychotic sibling. In univariate analyses, patients and siblings were compared with McNemar tests and paired-sample t tests. A conditional logistic regression model of the risk of developing psychosis was built. The dependent variable of this model was the patient-sibling status (patient = 1, sibling = 0). After controlling for cannabis use and neuroticism, the odds of suffering psychosis for subjects who experienced a childhood trauma were 7.3 times higher than the odds for subjects who did not experience a childhood trauma [95% CI, (1.06-50.01); P = 0.04]. Also, after controlling for experiencing childhood trauma and neuroticism, subjects who were heavy cannabis users had odds of suffering psychosis that were 6.4 times higher than the odds of the remaining subjects [95% CI, (1.2-35.2); P = 0.03]. Both childhood trauma and cannabis use were significantly associated with an increased risk of suffering functional psychosis. A neurotic personality also contributed independently to this risk. These findings might help improve the prevention of psychosis and the development of specific treatment strategies on this specific population. Copyright © 2015 Elsevier Ltd. All rights reserved.

Breast Cancer Risk and Mammographic Density Assessed with Semiautomated and Fully Automated Methods and BI-RADS.

PubMed

Jeffers, Abra M; Sieh, Weiva; Lipson, Jafi A; Rothstein, Joseph H; McGuire, Valerie; Whittemore, Alice S; Rubin, Daniel L

2017-02-01

Purpose To compare three metrics of breast density on full-field digital mammographic (FFDM) images as predictors of future breast cancer risk. Materials and Methods This institutional review board-approved study included 125 women with invasive breast cancer and 274 age- and race-matched control subjects who underwent screening FFDM during 2004-2013 and provided informed consent. The percentage of density and dense area were assessed semiautomatically with software (Cumulus 4.0; University of Toronto, Toronto, Canada), and volumetric percentage of density and dense volume were assessed automatically with software (Volpara; Volpara Solutions, Wellington, New Zealand). Clinical Breast Imaging Reporting and Data System (BI-RADS) classifications of breast density were extracted from mammography reports. Odds ratios and 95% confidence intervals (CIs) were estimated by using conditional logistic regression stratified according to age and race and adjusted for body mass index, parity, and menopausal status, and the area under the receiver operating characteristic curve (AUC) was computed. Results The adjusted odds ratios and 95% CIs for each standard deviation increment of the percentage of density, dense area, volumetric percentage of density, and dense volume were 1.61 (95% CI: 1.19, 2.19), 1.49 (95% CI: 1.15, 1.92), 1.54 (95% CI: 1.12, 2.10), and 1.41 (95% CI: 1.11, 1.80), respectively. Odds ratios for women with extremely dense breasts compared with those with scattered areas of fibroglandular density were 2.06 (95% CI: 0.85, 4.97) and 2.05 (95% CI: 0.90, 4.64) for BI-RADS and Volpara density classifications, respectively. Clinical BI-RADS was more accurate (AUC, 0.68; 95% CI: 0.63, 0.74) than Volpara (AUC, 0.64; 95% CI: 0.58, 0.70) and continuous measures of percentage of density (AUC, 0.66; 95% CI: 0.60, 0.72), dense area (AUC, 0.66; 95% CI: 0.60, 0.72), volumetric percentage of density (AUC, 0.64; 95% CI: 0.58, 0.70), and density volume (AUC, 0.65; 95% CI: 0.59, 0.71), although the AUC differences were not statistically significant. Conclusion Mammographic density on FFDM images was positively associated with breast cancer risk by using the computer assisted methods and BI-RADS. BI-RADS classification was as accurate as computer-assisted methods for discrimination of patients from control subjects. © RSNA, 2016.

Intermittent electron density and temperature fluctuations and associated fluxes in the Alcator C-Mod scrape-off layer

NASA Astrophysics Data System (ADS)

Kube, R.; Garcia, O. E.; Theodorsen, A.; Brunner, D.; Kuang, A. Q.; LaBombard, B.; Terry, J. L.

2018-06-01

The Alcator C-Mod mirror Langmuir probe system has been used to sample data time series of fluctuating plasma parameters in the outboard mid-plane far scrape-off layer. We present a statistical analysis of one second long time series of electron density, temperature, radial electric drift velocity and the corresponding particle and electron heat fluxes. These are sampled during stationary plasma conditions in an ohmically heated, lower single null diverted discharge. The electron density and temperature are strongly correlated and feature fluctuation statistics similar to the ion saturation current. Both electron density and temperature time series are dominated by intermittent, large-amplitude burst with an exponential distribution of both burst amplitudes and waiting times between them. The characteristic time scale of the large-amplitude bursts is approximately 15 μ {{s}}. Large-amplitude velocity fluctuations feature a slightly faster characteristic time scale and appear at a faster rate than electron density and temperature fluctuations. Describing these time series as a superposition of uncorrelated exponential pulses, we find that probability distribution functions, power spectral densities as well as auto-correlation functions of the data time series agree well with predictions from the stochastic model. The electron particle and heat fluxes present large-amplitude fluctuations. For this low-density plasma, the radial electron heat flux is dominated by convection, that is, correlations of fluctuations in the electron density and radial velocity. Hot and dense blobs contribute only a minute fraction of the total fluctuation driven heat flux.

Chapman Enskog-maximum entropy method on time-dependent neutron transport equation

NASA Astrophysics Data System (ADS)

Abdou, M. A.

2006-09-01

The time-dependent neutron transport equation in semi and infinite medium with linear anisotropic and Rayleigh scattering is proposed. The problem is solved by means of the flux-limited, Chapman Enskog-maximum entropy for obtaining the solution of the time-dependent neutron transport. The solution gives the neutron distribution density function which is used to compute numerically the radiant energy density E(x,t), net flux F(x,t) and reflectivity Rf. The behaviour of the approximate flux-limited maximum entropy neutron density function are compared with those found by other theories. Numerical calculations for the radiant energy, net flux and reflectivity of the proposed medium are calculated at different time and space.

Prevalence and risk factors for brucellosis in goats in areas of Mexico with and without brucellosis control campaign.

PubMed

Oseguera Montiel, David; Frankena, Klaas; Udo, Henk; Keilbach Baer, Nícola Maria; van der Zijpp, Akke

2013-08-01

Brucellosis is a major constraint for small-scale goat farming systems in Mexico. This study estimated the prevalence of testing positive to brucellosis and identified and quantified risk factors in goats from small-scale farms of Michoacán that had participated in a brucellosis campaign (i.e. vaccination, serological testing, culling and awareness) and of Jalisco that had negligible brucellosis campaign participation. A cross-sectional serological survey was conducted among 1,713 goats of 83 flocks. The prevalence of testing positive to brucellosis was higher (38%) in Jalisco than in Michoacán (11%). Logistic regression analysis indicated that goats from Michoacán had lower odds to test positive for brucellosis (odds ratio (OR) = 0.32, 95% confidence interval (CI) 0.21-0.48) compared to goats from Jalisco. Goats in zero-grazing systems had lower odds than goats in grazing systems (OR = 0.22, 95% CI 0.09-0.57). When goats were kept in pens with low density (0.002 to 0.22 goat/m(2)), odds was lower (OR = 0.44, 95% CI 0.28-0.67) compared to goats kept in pens with higher density (0.23 to 1 goat/m(2)). Odds was higher for testing positive when farmers bought goats from goat traders (OR = 1.82, 95% CI 1.15-2.87) compared to farmers who did not. If scavenger poultry had access to goat pens, the odds was half (OR = 0.52, 95% CI 0.33-0.83) of those where poultry had no access. Regular disinfection of the pen reduced the odds (OR = 0.66, 95% CI 0.44-0.99) compared to where disinfection was not regular. The brucellosis control campaign was effective in reducing brucellosis seropositivity.

Analyzing disparity trends for health care insurance coverage among non-elderly adults in the US: evidence from the Behavioral Risk Factor Surveillance System, 1993-2009.

PubMed

Assaf, Shireen; Campostrini, Stefano; Di Novi, Cinzia; Xu, Fang; Gotway Crawford, Carol

2017-04-01

To explore the changing disparities in access to health care insurance in the United States using time-varying coefficient models. Secondary data from the Behavioral Risk Factor Surveillance System (BRFSS) from 1993 to 2009 was used. A time-varying coefficient model was constructed using a binary outcome of no enrollment in health insurance plan versus enrolled. The independent variables included age, sex, education, income, work status, race, and number of health conditions. Smooth functions of odds ratios and time were used to produce odds ratio plots. Significant time-varying coefficients were found for all the independent variables with the odds ratio plots showing changing trends except for a constant line for the categories of male, student, and having three health conditions. Some categories showed decreasing disparities, such as the income categories. However, some categories had increasing disparities in health insurance enrollment such as the education and race categories. As the Affordable Care Act is being gradually implemented, studies are needed to provide baseline information about disparities in access to health insurance, in order to gauge any changes in health insurance access. The use of time-varying coefficient models with BRFSS data can be useful in accomplishing this task.

Prevalence of physical activity, screen time, and obesity among US children by the service type of special health care needs.

PubMed

Kim, Juhee; Greaney, Mary L

2014-07-01

Children with special health care needs (SHCN) may be at greater risk of obesity than children without SHCN. A new classification system categorizes SHCN among children by service type using the following categories: No-SHCN, medication use only, services use only, medication + service use, and functional limitations. Research is needed to examine obesity and obesity-related behaviors among children using the new classification system. To determine the prevalence of inadequate vigorous physical activity (VPA), high screen time and obesity by SHCN category using the new classification system. Multivariate regression models were fitted for inadequate VPA, high screen time, and obesity to determine if there were differences in these outcomes by SHCN category, adjusting for multistage-sampling and survey-design effects using a nationally representative sample of children in the National Survey of Children's Health 2007. 22.9% of the sample was classified as having SHCN: 9% medication use only, 5% medication + service use, 4% service use only, and 5% functional limitations. Children in the medication use only and medication + service use groups were not at increased risk for inadequate VPA, high screen time, or obesity. Children in the service use only and functional limitation groups had increased odds of high screen time and obesity, which disappeared after controlling for confounders. However, the higher odds of inadequate VPA remained significant in the service use only [OR (95% CI) = 2.00 (1.34-3.00)] and the functional limitations groups with 2.21 (1.55-3.15). Physical activity promotion programs are needed for children with SHCN, especially children with functional limitations and those who require service use only and do not use prescribed medication. Copyright © 2014 Elsevier Inc. All rights reserved.

Quantum mechanical/molecular mechanical/continuum style solvation model: time-dependent density functional theory.

PubMed

Thellamurege, Nandun M; Cui, Fengchao; Li, Hui

2013-08-28

A combined quantum mechanical/molecular mechanical/continuum (QM/MMpol/C) style method is developed for time-dependent density functional theory (TDDFT, including long-range corrected TDDFT) method, induced dipole polarizable force field, and induced surface charge continuum model. Induced dipoles and induced charges are included in the TDDFT equations to solve for the transition energies, relaxed density, and transition density. Analytic gradient is derived and implemented for geometry optimization and molecular dynamics simulation. QM/MMpol/C style DFT and TDDFT methods are used to study the hydrogen bonding of the photoactive yellow protein chromopore in ground state and excited state.

The association of alcohol outlet density with illegal underage adolescent purchasing of alcohol.

PubMed

Rowland, Bosco; Toumbourou, John W; Livingston, Michael

2015-02-01

Although previous studies have suggested that greater community densities of alcohol sales outlets are associated with greater alcohol use and problems, the mechanisms are unclear. The present study examined whether density was associated with increased purchasing of alcohol by adolescents younger than the legal purchase age of 18 in Australia. The number of alcohol outlets per 10,000 population was identified within geographic regions in Victoria, Australia. A state-representative student survey (N = 10,143) identified adolescent reports of purchasing alcohol, and multilevel modeling was then used to predict the effects for different densities of outlet types (packaged, club, on-premise, general, and overall). Each extra sales outlet per 10,000 population was associated with a significant increase in the risk of underage adolescent purchasing. The strongest effect was for club density (odds ratio = 1.22) and packaged (takeaway) outlet density (odds ratio = 1.12). Males, older children, smokers, and those with substance-using friends were more likely to purchase alcohol. One mechanism by which alcohol sales outlet density may influence population rates of alcohol use and related problems is through increasing the illegal underage purchasing of alcohol. Copyright © 2015 Society for Adolescent Health and Medicine. Published by Elsevier Inc. All rights reserved.

Excitation energies of molecules within time-independent density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hemanadhan, M., E-mail: hemanadh@iitk.ac.in; Harbola, Manoj K., E-mail: hemanadh@iitk.ac.in

2014-04-24

Recently proposed exchange energy functional for excited-states is tested for obtaining excitation energies of diatomic molecules. The functional is the ground-state counterpart of the local-density approximation, the modified local spin density (MLSD). The MLSD functional is tested for the N{sub 2} and CO diatomic molecules. The excitation energy obtained with the MLSD functional for the N{sub 2} molecule is in close vicinity to that obtained from the exact exchange orbital functional, Krieger, Li and Iafrate (KLI). For the CO molecule, the departure in excitation energy is observed and is due to the overcorrection of self-interaction.

Excitation energies of molecules within time-independent density functional theory

NASA Astrophysics Data System (ADS)

Hemanadhan, M.; Harbola, Manoj K.

2014-04-01

Recently proposed exchange energy functional for excited-states is tested for obtaining excitation energies of diatomic molecules. The functional is the ground-state counterpart of the local-density approximation, the modified local spin density (MLSD). The MLSD functional is tested for the N2 and CO diatomic molecules. The excitation energy obtained with the MLSD functional for the N2 molecule is in close vicinity to that obtained from the exact exchange orbital functional, Krieger, Li and Iafrate (KLI). For the CO molecule, the departure in excitation energy is observed and is due to the overcorrection of self-interaction.

Pressure effects on the relaxation of an excited nitromethane molecule in an argon bath

NASA Astrophysics Data System (ADS)

Rivera-Rivera, Luis A.; Wagner, Albert F.; Sewell, Thomas D.; Thompson, Donald L.

2015-01-01

Classical molecular dynamics simulations were performed to study the relaxation of nitromethane in an Ar bath (of 1000 atoms) at 300 K and pressures 10, 50, 75, 100, 125, 150, 300, and 400 atm. The molecule was instantaneously excited by statistically distributing 50 kcal/mol among the internal degrees of freedom. At each pressure, 1000 trajectories were integrated for 1000 ps, except for 10 atm, for which the integration time was 5000 ps. The computed ensemble-averaged rotational energy decay is ˜100 times faster than the vibrational energy decay. Both rotational and vibrational decay curves can be satisfactorily fit with the Lendvay-Schatz function, which involves two parameters: one for the initial rate and one for the curvature of the decay curve. The decay curves for all pressures exhibit positive curvature implying the rate slows as the molecule loses energy. The initial rotational relaxation rate is directly proportional to density over the interval of simulated densities, but the initial vibrational relaxation rate decreases with increasing density relative to the extrapolation of the limiting low-pressure proportionality to density. The initial vibrational relaxation rate and curvature are fit as functions of density. For the initial vibrational relaxation rate, the functional form of the fit arises from a combinatorial model for the frequency of nitromethane "simultaneously" colliding with multiple Ar atoms. Roll-off of the initial rate from its low-density extrapolation occurs because the cross section for collision events with L Ar atoms increases with L more slowly than L times the cross section for collision events with one Ar atom. The resulting density-dependent functions of the initial rate and curvature represent, reasonably well, all the vibrational decay curves except at the lowest density for which the functions overestimate the rate of decay. The decay over all gas phase densities is predicted by extrapolating the fits to condensed-phase densities.

Pressure effects on the relaxation of an excited nitromethane molecule in an argon bath

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rivera-Rivera, Luis A.; Wagner, Albert F.; Sewell, Thomas D.

2015-01-07

Classical molecular dynamics simulations were performed to study the relaxation of nitromethane in an Ar bath (of 1000 atoms) at 300 K and pressures 10, 50, 75, 100, 125, 150, 300, and 400 atm. The molecule was instantaneously excited by statistically distributing 50 kcal/mol among the internal degrees of freedom. At each pressure, 1000 trajectories were integrated for 1000 ps, except for 10 atm, for which the integration time was 5000 ps. The computed ensemble-averaged rotational energy decay is similar to 100 times faster than the vibrational energy decay. Both rotational and vibrational decay curves can be satisfactorily fit withmore » the Lendvay-Schatz function, which involves two parameters: one for the initial rate and one for the curvature of the decay curve. The decay curves for all pressures exhibit positive curvature implying the rate slows as the molecule loses energy. The initial rotational relaxation rate is directly proportional to density over the interval of simulated densities, but the initial vibrational relaxation rate decreases with increasing density relative to the extrapolation of the limiting low-pressure proportionality to density. The initial vibrational relaxation rate and curvature are fit as functions of density. For the initial vibrational relaxation rate, the functional form of the fit arises from a combinatorial model for the frequency of nitromethane "simultaneously" colliding with multiple Ar atoms. Roll-off of the initial rate from its low-density extrapolation occurs because the cross section for collision events with L Ar atoms increases with L more slowly than L times the cross section for collision events with one Ar atom. The resulting density-dependent functions of the initial rate and curvature represent, reasonably well, all the vibrational decay curves except at the lowest density for which the functions overestimate the rate of decay. The decay over all gas phase densities is predicted by extrapolating the fits to condensed-phase densities. (C) 2015 AIP Publishing LLC.« less

Pressure effects on the relaxation of an excited nitromethane molecule in an argon bath.

PubMed

Rivera-Rivera, Luis A; Wagner, Albert F; Sewell, Thomas D; Thompson, Donald L

2015-01-07

Classical molecular dynamics simulations were performed to study the relaxation of nitromethane in an Ar bath (of 1000 atoms) at 300 K and pressures 10, 50, 75, 100, 125, 150, 300, and 400 atm. The molecule was instantaneously excited by statistically distributing 50 kcal/mol among the internal degrees of freedom. At each pressure, 1000 trajectories were integrated for 1000 ps, except for 10 atm, for which the integration time was 5000 ps. The computed ensemble-averaged rotational energy decay is ∼100 times faster than the vibrational energy decay. Both rotational and vibrational decay curves can be satisfactorily fit with the Lendvay-Schatz function, which involves two parameters: one for the initial rate and one for the curvature of the decay curve. The decay curves for all pressures exhibit positive curvature implying the rate slows as the molecule loses energy. The initial rotational relaxation rate is directly proportional to density over the interval of simulated densities, but the initial vibrational relaxation rate decreases with increasing density relative to the extrapolation of the limiting low-pressure proportionality to density. The initial vibrational relaxation rate and curvature are fit as functions of density. For the initial vibrational relaxation rate, the functional form of the fit arises from a combinatorial model for the frequency of nitromethane "simultaneously" colliding with multiple Ar atoms. Roll-off of the initial rate from its low-density extrapolation occurs because the cross section for collision events with L Ar atoms increases with L more slowly than L times the cross section for collision events with one Ar atom. The resulting density-dependent functions of the initial rate and curvature represent, reasonably well, all the vibrational decay curves except at the lowest density for which the functions overestimate the rate of decay. The decay over all gas phase densities is predicted by extrapolating the fits to condensed-phase densities.

Pressure effects on the relaxation of an excited nitromethane molecule in an argon bath

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rivera-Rivera, Luis A.; Sewell, Thomas D.; Thompson, Donald L.

2015-01-07

Classical molecular dynamics simulations were performed to study the relaxation of nitromethane in an Ar bath (of 1000 atoms) at 300 K and pressures 10, 50, 75, 100, 125, 150, 300, and 400 atm. The molecule was instantaneously excited by statistically distributing 50 kcal/mol among the internal degrees of freedom. At each pressure, 1000 trajectories were integrated for 1000 ps, except for 10 atm, for which the integration time was 5000 ps. The computed ensemble-averaged rotational energy decay is ∼100 times faster than the vibrational energy decay. Both rotational and vibrational decay curves can be satisfactorily fit with the Lendvay-Schatzmore » function, which involves two parameters: one for the initial rate and one for the curvature of the decay curve. The decay curves for all pressures exhibit positive curvature implying the rate slows as the molecule loses energy. The initial rotational relaxation rate is directly proportional to density over the interval of simulated densities, but the initial vibrational relaxation rate decreases with increasing density relative to the extrapolation of the limiting low-pressure proportionality to density. The initial vibrational relaxation rate and curvature are fit as functions of density. For the initial vibrational relaxation rate, the functional form of the fit arises from a combinatorial model for the frequency of nitromethane “simultaneously” colliding with multiple Ar atoms. Roll-off of the initial rate from its low-density extrapolation occurs because the cross section for collision events with L Ar atoms increases with L more slowly than L times the cross section for collision events with one Ar atom. The resulting density-dependent functions of the initial rate and curvature represent, reasonably well, all the vibrational decay curves except at the lowest density for which the functions overestimate the rate of decay. The decay over all gas phase densities is predicted by extrapolating the fits to condensed-phase densities.« less

The risks and returns of stock investment in a financial market

NASA Astrophysics Data System (ADS)

Li, Jiang-Cheng; Mei, Dong-Cheng

2013-03-01

The risks and returns of stock investment are discussed via numerically simulating the mean escape time and the probability density function of stock price returns in the modified Heston model with time delay. Through analyzing the effects of delay time and initial position on the risks and returns of stock investment, the results indicate that: (i) There is an optimal delay time matching minimal risks of stock investment, maximal average stock price returns and strongest stability of stock price returns for strong elasticity of demand of stocks (EDS), but the opposite results for weak EDS; (ii) The increment of initial position recedes the risks of stock investment, strengthens the average stock price returns and enhances stability of stock price returns. Finally, the probability density function of stock price returns and the probability density function of volatility and the correlation function of stock price returns are compared with other literatures. In addition, good agreements are found between them.

Nonadiabatic Dynamics in Single-Electron Tunneling Devices with Time-Dependent Density-Functional Theory

NASA Astrophysics Data System (ADS)

Dittmann, Niklas; Splettstoesser, Janine; Helbig, Nicole

2018-04-01

We simulate the dynamics of a single-electron source, modeled as a quantum dot with on-site Coulomb interaction and tunnel coupling to an adjacent lead in time-dependent density-functional theory. Based on this system, we develop a time-nonlocal exchange-correlation potential by exploiting analogies with quantum-transport theory. The time nonlocality manifests itself in a dynamical potential step. We explicitly link the time evolution of the dynamical step to physical relaxation timescales of the electron dynamics. Finally, we discuss prospects for simulations of larger mesoscopic systems.

Nonadiabatic Dynamics in Single-Electron Tunneling Devices with Time-Dependent Density-Functional Theory.

PubMed

Dittmann, Niklas; Splettstoesser, Janine; Helbig, Nicole

2018-04-13

We simulate the dynamics of a single-electron source, modeled as a quantum dot with on-site Coulomb interaction and tunnel coupling to an adjacent lead in time-dependent density-functional theory. Based on this system, we develop a time-nonlocal exchange-correlation potential by exploiting analogies with quantum-transport theory. The time nonlocality manifests itself in a dynamical potential step. We explicitly link the time evolution of the dynamical step to physical relaxation timescales of the electron dynamics. Finally, we discuss prospects for simulations of larger mesoscopic systems.

Room temperature structures and odd even behaviour of a homologous series of anhydrous lithium n-alkanoates

NASA Astrophysics Data System (ADS)

White, Nicole A. S.; Ellis, Henry A.

2008-10-01

The molecular structures of a homologous series of lithium n-alkanoates have been determined at room temperature using infrared spectroscopy, polarizing light microscopy and X-ray powder diffraction in conjunction with density and melting point measurements. For all the compounds investigated, asymmetric ionic metal-carboxylate coordination is proposed, with the molecules located within a triclinic crystal system with P1¯ space group. The molecules are nearly all of similar structure and are arranged within lamellar layers with four molecules per unit cell. The hydrocarbon chains, in nearly all trans conformation, are arranged tail-to-tail and tilted at an average angle of 55 ο to the planes containing lithium ions. The unit cell parameters such as sides: b and c increase linearly with increasing chain length whilst side a shows a linear decrease. Furthermore, the measured densities and melting points show odd-even behaviour, suggesting differences in molecular packing between odd and even chain length homologues. Geometric models are proposed to explain molecular orientation within a lamella and odd-even behaviour, involving the influence of terminal groups on the packing geometry of hydrocarbon chains within the lattice.

Macroscopic dielectric function within time-dependent density functional theory—Real time evolution versus the Casida approach

NASA Astrophysics Data System (ADS)

Sander, Tobias; Kresse, Georg

2017-02-01

Linear optical properties can be calculated by solving the time-dependent density functional theory equations. Linearization of the equation of motion around the ground state orbitals results in the so-called Casida equation, which is formally very similar to the Bethe-Salpeter equation. Alternatively one can determine the spectral functions by applying an infinitely short electric field in time and then following the evolution of the electron orbitals and the evolution of the dipole moments. The long wavelength response function is then given by the Fourier transformation of the evolution of the dipole moments in time. In this work, we compare the results and performance of these two approaches for the projector augmented wave method. To allow for large time steps and still rely on a simple difference scheme to solve the differential equation, we correct for the errors in the frequency domain, using a simple analytic equation. In general, we find that both approaches yield virtually indistinguishable results. For standard density functionals, the time evolution approach is, with respect to the computational performance, clearly superior compared to the solution of the Casida equation. However, for functionals including nonlocal exchange, the direct solution of the Casida equation is usually much more efficient, even though it scales less beneficial with the system size. We relate this to the large computational prefactors in evaluating the nonlocal exchange, which renders the time evolution algorithm fairly inefficient.

Leisure time sedentary behavior, occupational/domestic physical activity, and metabolic syndrome in U.S. men and women.

PubMed

Sisson, Susan B; Camhi, Sarah M; Church, Timothy S; Martin, Corby K; Tudor-Locke, Catrine; Bouchard, Claude; Earnest, Conrad P; Smith, Steven R; Newton, Robert L; Rankinen, Tuomo; Katzmarzyk, Peter T

2009-12-01

This study examines leisure time sedentary behavior (LTSB) and usual occupational/domestic activity (UODA) and their relationship with metabolic syndrome and individual cardiovascular disease (CVD) risk factors, independent of physical activity level. National Health and Nutrition Examination Survey (NHANES) 2003-2006 data from men (n = 1868) and women (n = 1688) with fasting measures were classified as having metabolic syndrome by the American Heart Association/National Heart, Lung, and Blood Institute (AHA/NHLBI) definition. LTSB was determined from self-reported television viewing and computer usage. UODA was self-reported daily behavior (sitting, standing, walking, carrying loads). LTSB >or=4 hours/day was associated with odds of having metabolic syndrome of 1.94 (95% confidence interval [CI], 1.24, 3.03) in men compared to or=4 hour/day was also associated with higher odds of elevated waist circumference (1.88, CI, 1.03, 3.41), low high-density lipoprotein cholesterol (HDL-C) (1.84, CI, 1.35, 2.51), and high blood pressure (1.55, CI, 1.07, 2.24) in men. LTSB 2-3 hours/day was associated with higher odds of elevated glucose (1.32, CI, 1.00, 1.75) in men. In women, odds of metabolic syndrome were 1.54 (CI, 1.00, 2.37) with >or=4 hours/day LTSB, but LTSB was not associated with risk of the individual CVD risk factors. Higher LTSB was associated with metabolic syndrome in inactive men (1.50, CI, 1.07, 2.09), active men (1.74, CI, 1.11, 2.71), inactive women (1.69, CI, 1.24, 2.33), but not active women (1.62, CI, 0.87,3.01). UODA was not strongly associated with metabolic syndrome or CVD risk factors in either men or women. In men, high LTSB is associated with higher odds of metabolic syndrome and individual CVD risk factors regardless of meeting physical activity recommendations. In women, high LTSB is associated with higher odds of metabolic syndrome only in those not meeting the physical activity recommendations.

Greater adherence to a Mediterranean dietary pattern is associated with improved plasma lipid profile: the Aragon Health Workers Study cohort.

PubMed

Peñalvo, José L; Oliva, Belén; Sotos-Prieto, Mercedes; Uzhova, Irina; Moreno-Franco, Belén; León-Latre, Montserrat; Ordovás, José María

2015-04-01

There is wide recognition of the importance of healthy eating in cardiovascular health promotion. The purpose of this study was to identify the main dietary patterns among a Spanish population, and to determine their relationship with plasma lipid profiles. A cross-sectional analysis was conducted of data from 1290 participants of the Aragon Workers Health Study cohort. Standardized protocols were used to collect clinical and biochemistry data. Diet was assessed through a food frequency questionnaire, quantifying habitual intake over the past 12 months. The main dietary patterns were identified by factor analysis. The association between adherence to dietary patterns and plasma lipid levels was assessed by linear and logistic regression. Two dietary patterns were identified: a Mediterranean dietary pattern, high in vegetables, fruits, fish, white meat, nuts, and olive oil, and a Western dietary pattern, high in red meat, fast food, dairy, and cereals. Compared with the participants in the lowest quintile of adherence to the Western dietary pattern, those in the highest quintile had 4.6 mg/dL lower high-density lipoprotein cholesterol levels (P < .001), 8 mg/dL lower apolipoprotein A1 levels (P = .005) and a greater risk of having decreased high-density lipoprotein cholesterol (odds ratio = 3.19; 95% confidence interval, 1.36-7.5; P-trend = .03). Participants adhering to the Mediterranean dietary pattern had 3.3mg/dL higher high-density lipoprotein cholesterol levels (P < .001), and a ratio of triglycerides to high-density lipoprotein cholesterol that was 0.43 times lower (P = .043). Adherence to the Mediterranean dietary pattern is associated with improved lipid profile compared with a Western dietary pattern, which was associated with a lower odds of optimal high-density lipoprotein cholesterol levels in this population. Copyright © 2014 Sociedad Española de Cardiología. Published by Elsevier España, S.L.U. All rights reserved.

Charge Fluctuations in the NdO1-xFxBiS2 Superconductors

NASA Astrophysics Data System (ADS)

Athauda, Anushika; Mizuguchi, Yoshikazu; Nagao, Masanori; Neuefeind, Joerg; Louca, Despina

2017-12-01

The local atomic structure of superconducting NdO1-xFxBiS2 (x = 0.2 and 0.4) is investigated using neutron diffraction and the pair density function analysis technique. In the non-superconducting x = 0.2 composition, ferrodistortive displacements of the pyramidal sulfur ions break the tetragonal symmetry and a superlattice structure emerges with peaks appearing at h + k odd reflections superimposed on the even reflections of the P4/nmm symmetry. In the superconducting x = 0.4 composition, similar ferrodistortive displacements are observed but with different magnitudes coupled with in-plane Bi distortions which are indicative of charge fluctuations.

The Havriliak-Negami relaxation and its relatives: the response, relaxation and probability density functions

NASA Astrophysics Data System (ADS)

Górska, K.; Horzela, A.; Bratek, Ł.; Dattoli, G.; Penson, K. A.

2018-04-01

We study functions related to the experimentally observed Havriliak-Negami dielectric relaxation pattern proportional in the frequency domain to [1+(iωτ0){\\hspace{0pt}}α]-β with τ0 > 0 being some characteristic time. For α = l/k< 1 (l and k being positive and relatively prime integers) and β > 0 we furnish exact and explicit expressions for response and relaxation functions in the time domain and suitable probability densities in their domain dual in the sense of the inverse Laplace transform. All these functions are expressed as finite sums of generalized hypergeometric functions, convenient to handle analytically and numerically. Introducing a reparameterization β = (2-q)/(q-1) and τ0 = (q-1){\\hspace{0pt}}1/α (1 < q < 2) we show that for 0 < α < 1 the response functions fα, β(t/τ0) go to the one-sided Lévy stable distributions when q tends to one. Moreover, applying the self-similarity property of the probability densities gα, β(u) , we introduce two-variable densities and show that they satisfy the integral form of the evolution equation.

Functional Impairments in Attention Deficit Hyperactivity Disorder: The Mediating Role of Neuropsychological Functioning

PubMed Central

Sjöwall, Douglas; Thorell, Lisa B.

2014-01-01

Attention deficit hyperactivity disorder (ADHD) is associated with multiple neuropsychological deficits and the present study aimed to investigate to what extent these deficits are related to the functional impairments associated with the disorder. The results showed that all executive functioning deficits and reaction time variability acted as mediators in the relation between ADHD and academic achievement. However, only the effect of working memory for language skills, and the effects of reaction time variability and working memory for mathematics, remained significant when studying independent effects. Regulation of anger was a significant mediator for peer problems. Gender or symptoms of oppositional defiant disorder (ODD) or conduct disorder (CD) did not moderate these findings. PMID:24742310

The role of relativity in the optical response of gold within the time-dependent current-density-functional theory.

PubMed

Romaniello, P; de Boeij, P L

2005-04-22

We included relativistic effects in the formulation of the time-dependent current-density-functional theory for the calculation of linear response properties of metals [P. Romaniello and P. L. de Boeij, Phys. Rev. B (to be published)]. We treat the dominant scalar-relativistic effects using the zeroth-order regular approximation in the ground-state density-functional theory calculations, as well as in the time-dependent response calculations. The results for the dielectric function of gold calculated in the spectral range of 0-10 eV are compared with experimental data reported in literature and recent ellipsometric measurements. As well known, relativistic effects strongly influence the color of gold. We find that the onset of interband transitions is shifted from around 3.5 eV, obtained in a nonrelativistic calculation, to around 1.9 eV when relativity is included. With the inclusion of the scalar-relativistic effects there is an overall improvement of both real and imaginary parts of the dielectric function over the nonrelativistic ones. Nevertheless some important features in the absorption spectrum are not well reproduced, but can be explained in terms of spin-orbit coupling effects. The remaining deviations are attributed to the underestimation of the interband gap (5d-6sp band gap) in the local-density approximation and to the use of the adiabatic local-density approximation in the response calculation.

Efficacy and Safety of Oral and Transdermal Opioid Analgesics for Musculoskeletal Pain in Older Adults: A Systematic Review of Randomized, Placebo-Controlled Trials.

PubMed

Megale, Rodrigo Z; Deveza, Leticia A; Blyth, Fiona M; Naganathan, Vasi; Ferreira, Paulo H; McLachlan, Andrew J; Ferreira, Manuela L

2018-05-01

This systematic review with meta-analysis was performed to evaluate the efficacy and safety of using opioid analgesics in older adults with musculoskeletal pain. We searched Cochrane Library, MEDLINE, EMBASE, Web of Science, AMED, CINAHL, and LILACS for randomized controlled trials with mean population age of 60 years or older, comparing the efficacy and safety of opioid analgesics with placebo for musculoskeletal pain conditions. Reviewers extracted data, assessed risk of bias, and evaluated the quality of evidence using the Grading of Recommendations Assessment, Development and Evaluation approach. Random effects models were used to calculate standardized mean differences (when different scales were used across trials), mean differences and odds ratios with respective 95% confidence intervals (CIs). Meta-regressions were carried out to assess the influence of opioid analgesic daily dose and treatment duration on our main outcomes. We included 23 randomized placebo-controlled trials in the meta-analysis. Opioid analgesics had a small effect on decreasing pain intensity (standardized mean difference = -.27; 95% CI = -.33 to -.20) and improving function (standardized mean difference = -.27, 95% CI = -.36 to -.18), which was not associated with daily dose or treatment duration. The odds of adverse events were 3 times higher (odds ratio = 2.94; 95% CI = 2.33-3.72) and the odds of treatment discontinuation due to adverse events 4 times higher (odds ratio = 4.04; 95% CI = 3.10-5.25) in patients treated with opioid analgesics. The results show that in older adults suffering from musculoskeletal pain, using opioid analgesics had only a small effect on pain and function at the cost of a higher odds of adverse events and treatment discontinuation. For this specific population, the opioid-related risks may outweigh the benefits. The systematic review shows that, in older adults suffering from musculoskeletal conditions, opioid analgesics have only a small effect on pain and disability. Conversely, this population is at higher risk of adverse events. The results may reflect age-related physiological changes in pain processing, pharmacokinetics, and pharmacodynamics. Copyright © 2017 The American Pain Society. Published by Elsevier Inc. All rights reserved.

An open-source framework for analyzing N-electron dynamics. II. Hybrid density functional theory/configuration interaction methodology.

PubMed

Hermann, Gunter; Pohl, Vincent; Tremblay, Jean Christophe

2017-10-30

In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet is written as a linear combination of N-electron wave functions at the configuration interaction singles (CIS) level, which are obtained from a reference time-dependent density functional theory (TDDFT) calculation. The procedure is implemented in the open-source Python program detCI@ORBKIT, which extends the capabilities of our recently published post-processing toolbox (Hermann et al., J. Comput. Chem. 2016, 37, 1511). From the output of standard quantum chemistry packages using atom-centered Gaussian-type basis functions, the framework exploits the multideterminental structure of the hybrid TDDFT/CIS wave packet to compute fundamental one-electron quantities such as difference electronic densities, transient electronic flux densities, and transition dipole moments. The hybrid scheme is benchmarked against wave function data for the laser-driven state selective excitation in LiH. It is shown that all features of the electron dynamics are in good quantitative agreement with the higher-level method provided a judicious choice of functional is made. Broadband excitation of a medium-sized organic chromophore further demonstrates the scalability of the method. In addition, the time-dependent flux densities unravel the mechanistic details of the simulated charge migration process at a glance. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Comparing T-odd and T-even spin sum rules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Teryaev, O.V.

2015-04-10

Sum rules for T-even and T-odd structure functions and parton distributions are considered. The case of spin-dependent distributions related to energy-momentum tensor (EMT) is specifically addressed. The Burkardt sum rule for T-odd Sivers functions may be related to EMT provided the imaginary prescription for gluonic pole correlator is incorporated. The momentum sum rule for deuteron tensor spin structure function allows one to probe indirectly the gravity couplings to quarks and gluons.

Functional outcomes of child and adolescent oppositional defiant disorder symptoms in young adult men.

PubMed

Burke, Jeffrey D; Rowe, Richard; Boylan, Khrista

2014-03-01

Oppositional defiant disorder(ODD) is considered to be a disorder of childhood, yet evidence suggests that prevalence rates of the disorder are stable into late adolescence and trajectories of symptoms persist into young adulthood. Functional outcomes associated with ODD through childhood and adolescence include conflict within families, poor peer relationships, peer rejection, and academic difficulties. Little examination of functional outcomes in adulthood associated with ODD has been undertaken. Data for the present analyses come from a clinic referred sample of 177 boys aged 7-12 followed up annually to age 18 and again at age 24. Annual parental report of psychopathology through adolescence was used to predict self-reported functional outcomes at 24. Controlling for parent reported symptoms of attention deficit hyperactivity disorder (ADHD), Conduct disorder (CD), depression and anxiety, ODD symptoms from childhood through adolescence predicted poorer age 24 functioning with peers, poorer romantic relationships, a poorer paternal relationship, and having nobody who would provide a recommendation for a job. CD symptoms predicted workplace problems, poor maternal relationship, lower academic attainment, and violent injuries. Only parent reported ODD symptoms and child reported CD symptoms predicted a composite of poor adult outcomes. Oppositional defiant disorder is a disorder that significantly interferes with functioning, particularly in social or interpersonal relationships. The persistence of impairment associated with ODD into young adulthood calls for a reconsideration of ODD as a disorder limited to childhood. © 2013 The Authors. Journal of Child Psychology and Psychiatry © 2013 Association for Child and Adolescent Mental Health.

Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations.

PubMed

Egidi, Franco; Sun, Shichao; Goings, Joshua J; Scalmani, Giovanni; Frisch, Michael J; Li, Xiaosong

2017-06-13

We present a linear response formalism for the description of the electronic excitations of a noncollinear reference defined via Kohn-Sham spin density functional methods. A set of auxiliary variables, defined using the density and noncollinear magnetization density vector, allows the generalization of spin density functional kernels commonly used in collinear DFT to noncollinear cases, including local density, GGA, meta-GGA and hybrid functionals. Working equations and derivations of functional second derivatives with respect to the noncollinear density, required in the linear response noncollinear TDDFT formalism, are presented in this work. This formalism takes all components of the spin magnetization into account independent of the type of reference state (open or closed shell). As a result, the method introduced here is able to afford a nonzero local xc torque on the spin magnetization while still satisfying the zero-torque theorem globally. The formalism is applied to a few test cases using the variational exact-two-component reference including spin-orbit coupling to illustrate the capabilities of the method.

Population Density Modulates Drug Inhibition and Gives Rise to Potential Bistability of Treatment Outcomes for Bacterial Infections.

PubMed

Karslake, Jason; Maltas, Jeff; Brumm, Peter; Wood, Kevin B

2016-10-01

The inoculum effect (IE) is an increase in the minimum inhibitory concentration (MIC) of an antibiotic as a function of the initial size of a microbial population. The IE has been observed in a wide range of bacteria, implying that antibiotic efficacy may depend on population density. Such density dependence could have dramatic effects on bacterial population dynamics and potential treatment strategies, but explicit measures of per capita growth as a function of density are generally not available. Instead, the IE measures MIC as a function of initial population size, and population density changes by many orders of magnitude on the timescale of the experiment. Therefore, the functional relationship between population density and antibiotic inhibition is generally not known, leaving many questions about the impact of the IE on different treatment strategies unanswered. To address these questions, here we directly measured real-time per capita growth of Enterococcus faecalis populations exposed to antibiotic at fixed population densities using multiplexed computer-automated culture devices. We show that density-dependent growth inhibition is pervasive for commonly used antibiotics, with some drugs showing increased inhibition and others decreased inhibition at high densities. For several drugs, the density dependence is mediated by changes in extracellular pH, a community-level phenomenon not previously linked with the IE. Using a simple mathematical model, we demonstrate how this density dependence can modulate population dynamics in constant drug environments. Then, we illustrate how time-dependent dosing strategies can mitigate the negative effects of density-dependence. Finally, we show that these density effects lead to bistable treatment outcomes for a wide range of antibiotic concentrations in a pharmacological model of antibiotic treatment. As a result, infections exceeding a critical density often survive otherwise effective treatments.

Population Density Modulates Drug Inhibition and Gives Rise to Potential Bistability of Treatment Outcomes for Bacterial Infections

PubMed Central

Maltas, Jeff; Brumm, Peter; Wood, Kevin B.

2016-01-01

The inoculum effect (IE) is an increase in the minimum inhibitory concentration (MIC) of an antibiotic as a function of the initial size of a microbial population. The IE has been observed in a wide range of bacteria, implying that antibiotic efficacy may depend on population density. Such density dependence could have dramatic effects on bacterial population dynamics and potential treatment strategies, but explicit measures of per capita growth as a function of density are generally not available. Instead, the IE measures MIC as a function of initial population size, and population density changes by many orders of magnitude on the timescale of the experiment. Therefore, the functional relationship between population density and antibiotic inhibition is generally not known, leaving many questions about the impact of the IE on different treatment strategies unanswered. To address these questions, here we directly measured real-time per capita growth of Enterococcus faecalis populations exposed to antibiotic at fixed population densities using multiplexed computer-automated culture devices. We show that density-dependent growth inhibition is pervasive for commonly used antibiotics, with some drugs showing increased inhibition and others decreased inhibition at high densities. For several drugs, the density dependence is mediated by changes in extracellular pH, a community-level phenomenon not previously linked with the IE. Using a simple mathematical model, we demonstrate how this density dependence can modulate population dynamics in constant drug environments. Then, we illustrate how time-dependent dosing strategies can mitigate the negative effects of density-dependence. Finally, we show that these density effects lead to bistable treatment outcomes for a wide range of antibiotic concentrations in a pharmacological model of antibiotic treatment. As a result, infections exceeding a critical density often survive otherwise effective treatments. PMID:27764095

The aeronomy of odd nitrogen in the thermosphere. II - Twilight emissions

NASA Technical Reports Server (NTRS)

Strobel, D. F.; Oran, E. S.; Feldman, P. D.

1976-01-01

A model developed for the aeronomy of odd nitrogen in the thermosphere is used to analyze rocket measurements of N(4S) and NO densities. Data from Atmosphere Explorer were used to develop a consistent reaction kinetics model for odd nitrogen chemistry. It is concluded that most NO(+) dissociative recombination events must produce N(2D), that N(2D) is quenched by O at a rate of 1 trillionth cu cm per sec, and that the atmospheric O2 quenching rate of N(2D) is consistent with the laboratory rate. The major quenching agent of N(2D) between 140 and 220 km is atomic oxygen, and this reaction is the major source of N(4S). Peak N(4S) densities of about (20-60) million per cu cm at 140-150 km are predicted, with the variability being indicative of the model sensitivity to a factor of 2 change in the O/O2 ratio in the thermosphere.

Signature of magnetic-dependent gapless odd frequency states at superconductor/ferromagnet interfaces

PubMed Central

Di Bernardo, A.; Diesch, S.; Gu, Y.; Linder, J.; Divitini, G.; Ducati, C.; Scheer, E.; Blamire, M.G.; Robinson, J.W.A.

2015-01-01

The theory of superconductivity developed by Bardeen, Cooper and Schrieffer (BCS) explains the stabilization of electron pairs into a spin-singlet, even frequency, state by the formation of an energy gap within which the density of states is zero. At a superconductor interface with an inhomogeneous ferromagnet, a gapless odd frequency superconducting state is predicted, in which the Cooper pairs are in a spin-triplet state. Although indirect evidence for such a state has been obtained, the gap structure and pairing symmetry have not so far been determined. Here we report scanning tunnelling spectroscopy of Nb superconducting films proximity coupled to epitaxial Ho. These measurements reveal pronounced changes to the Nb subgap superconducting density of states on driving the Ho through a metamagnetic transition from a helical antiferromagnetic to a homogeneous ferromagnetic state for which a BCS-like gap is recovered. The results prove odd frequency spin-triplet superconductivity at superconductor/inhomogeneous magnet interfaces. PMID:26329811

Generation of Stationary Non-Gaussian Time Histories with a Specified Cross-spectral Density

DOE PAGES

Smallwood, David O.

1997-01-01

The paper reviews several methods for the generation of stationary realizations of sampled time histories with non-Gaussian distributions and introduces a new method which can be used to control the cross-spectral density matrix and the probability density functions (pdfs) of the multiple input problem. Discussed first are two methods for the specialized case of matching the auto (power) spectrum, the skewness, and kurtosis using generalized shot noise and using polynomial functions. It is then shown that the skewness and kurtosis can also be controlled by the phase of a complex frequency domain description of the random process. The general casemore » of matching a target probability density function using a zero memory nonlinear (ZMNL) function is then covered. Next methods for generating vectors of random variables with a specified covariance matrix for a class of spherically invariant random vectors (SIRV) are discussed. Finally the general case of matching the cross-spectral density matrix of a vector of inputs with non-Gaussian marginal distributions is presented.« less

Association of Renal Function and Menopausal Status with Bone Mineral Density in Middle-aged Women

PubMed Central

Sheng, Yueh-Hsuan; Chen, Jen-Hau; Chiou, Jeng-Min; Tsai, Keh-Sung; Lee, Yue-Yuan; Tsao, Chwen-Keng; Chen, Yen-Ching

2015-01-01

The association between mild renal dysfunction and bone mineral density (BMD) has not been fully explored. It is also unclear how menopausal status and the use of Chinese herb affect this association. This is a cross-sectional study that included a total of 1,419 women aged 40 to 55 years old who were recruited from the MJ Health Management Institution in Taiwan between 2009 and 2010. Spinal BMD was assessed by dual-energy X-ray absorptiometry. Renal function was assessed using estimated glomerular filtration rate (eGFR) and creatinine clearance rate (CCr). The multivariable logistic regression and general linear models were employed to assess the association between renal function and BMD. Stratification analyses were performed by menopausal status and use of Chinese herbs. Low CCr levels were significantly associated with low BMD [adjusted odds ratio (AOR) = 1.48, 95% confidence interval (CI) = 1.15–1.90]. This association was observed in premenopausal women (AOR = 1.43, 95% CI = 1.07–1.92) and in women not taking Chinese herbs (AOR = 1.48, 95% CI = 1.14–1.94). CCr is a better predictor for low BMD in middle-aged women. Menopausal status and the use of Chinese herbs also affected this association. PMID:26459876

Association of Renal Function and Menopausal Status with Bone Mineral Density in Middle-aged Women.

PubMed

Sheng, Yueh-Hsuan; Chen, Jen-Hau; Chiou, Jeng-Min; Tsai, Keh-Sung; Lee, Yue-Yuan; Tsao, Chwen-Keng; Chen, Yen-Ching

2015-10-13

The association between mild renal dysfunction and bone mineral density (BMD) has not been fully explored. It is also unclear how menopausal status and the use of Chinese herb affect this association. This is a cross-sectional study that included a total of 1,419 women aged 40 to 55 years old who were recruited from the MJ Health Management Institution in Taiwan between 2009 and 2010. Spinal BMD was assessed by dual-energy X-ray absorptiometry. Renal function was assessed using estimated glomerular filtration rate (eGFR) and creatinine clearance rate (CCr). The multivariable logistic regression and general linear models were employed to assess the association between renal function and BMD. Stratification analyses were performed by menopausal status and use of Chinese herbs. Low CCr levels were significantly associated with low BMD [adjusted odds ratio (AOR) = 1.48, 95% confidence interval (CI) = 1.15-1.90]. This association was observed in premenopausal women (AOR = 1.43, 95% CI = 1.07-1.92) and in women not taking Chinese herbs (AOR = 1.48, 95% CI = 1.14-1.94). CCr is a better predictor for low BMD in middle-aged women. Menopausal status and the use of Chinese herbs also affected this association.

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states.

PubMed

Rohrdanz, Mary A; Martins, Katie M; Herbert, John M

2009-02-07

We introduce a hybrid density functional that asymptotically incorporates full Hartree-Fock exchange, based on the long-range-corrected exchange-hole model of Henderson et al. [J. Chem. Phys. 128, 194105 (2008)]. The performance of this functional, for ground-state properties and for vertical excitation energies within time-dependent density functional theory, is systematically evaluated, and optimal values are determined for the range-separation parameter, omega, and for the fraction of short-range Hartree-Fock exchange. We denote the new functional as LRC-omegaPBEh, since it reduces to the standard PBEh hybrid functional (also known as PBE0 or PBE1PBE) for a certain choice of its two parameters. Upon optimization of these parameters against a set of ground- and excited-state benchmarks, the LRC-omegaPBEh functional fulfills three important requirements: (i) It outperforms the PBEh hybrid functional for ground-state atomization energies and reaction barrier heights; (ii) it yields statistical errors comparable to PBEh for valence excitation energies in both small and medium-sized molecules; and (iii) its performance for charge-transfer excitations is comparable to its performance for valence excitations. LRC-omegaPBEh, with the parameters determined herein, is the first density functional that satisfies all three criteria. Notably, short-range Hartree-Fock exchange appears to be necessary in order to obtain accurate ground-state properties and vertical excitation energies using the same value of omega.

Use of selection indices to model the functional response of predators

USGS Publications Warehouse

Joly, D.O.; Patterson, B.R.

2003-01-01

The functional response of a predator to changing prey density is an important determinant of stability of predatora??prey systems. We show how Manly's selection indices can be used to distinguish between hyperbolic and sigmoidal models of a predator functional response to primary prey density in the presence of alternative prey. Specifically, an inverse relationship between prey density and preference for that prey results in a hyperbolic functional response while a positive relationship can yield either a hyperbolic or sigmoidal functional response, depending on the form and relative magnitudes of the density-dependent preference model, attack rate, and handling time. As an example, we examine wolf (Canis lupus) functional response to moose (Alces alces) density in the presence of caribou (Rangifer tarandus). The use of selection indices to evaluate the form of the functional response has significant advantages over previous attempts to fit Holling's functional response curves to killing-rate data directly, including increased sensitivity, use of relatively easily collected data, and consideration of other explanatory factors (e.g., weather, seasons, productivity).

Influences of population size and density on birthplace effects.

PubMed

Hancock, David J; Coutinho, Patrícia; Côté, Jean; Mesquita, Isabel

2018-01-01

Contextual influences on talent development (e.g., birthplace effects) have become a topic of interest for sport scientists. Birthplace effects occur when being born in a certain city size leads to participation or performance advantages, typically for those born in smaller or mid-sized cities. The purpose of this study was to investigate birthplace effects in Portuguese volleyball players by analysing city size, as well as population density - an important but infrequently used variable. Participants included 4062 volleyball players (M age  = 33), 53.2% of whom were men. Using Portuguese national census data from 1981, we compared participants (within each sex) across five population categories. In addition, we used ANOVAs to study expertise and population density. Results indicated that men and women athletes born in districts of 200,000-399,999 were 2.4 times more likely to attain elite volleyball status, while all other districts decreased the odds of expert development. For men, being born in high-density areas resulted in less chance of achieving expertise, whereas there were no differences for women. The results suggest that athletes' infrastructure and social structure play an important role in talent development, and that these structures are influenced by total population and population density, respectively.

DFT treatment of transport through Anderson junction: exact results and approximations

NASA Astrophysics Data System (ADS)

Burke, Kieron

2012-02-01

Since the pioneering break-junction experiments of Reed and Tour measuring the conductance of dithiolated benzene between gold leads, many researchers in physics and chemistry have been calculating conductance for such systems using density functional theory (DFT). Off resonance, the predicted current is often 10-100 times larger than that measured. This error is often ascribed to the application of ground-state DFT to a non-equilibrium problem. I will argue that, in fact, this is largely due to errors in the density functional approximations in popular use, rather than necessarily errors in the methodology. A stark illustration of this principle is the ability of DFT to reproduce the exact transmission through an Anderson junction at zero-temperature and weak bias, including the Kondo plateau, but only if the exact ground-state density functional is used. In fact, this case can be used to reverse-engineer the exact functional for this problem. Popular approximations can also be tested, including both smooth and discontinuous functionals of the density, as well as symmetry-broken approaches. [4pt] [1] Kondo effect given exactly by density functional theory, J. P. Bergfield, Z. Liu, K. Burke, and C. A. Stafford, arXiv:1106.3104; [0pt] [2] Broadening of the Derivative Discontinuity in Density Functional Theory, F. Evers, and P. Schmitteckert, arXiv:1106.3658; [0pt] [3] DFT-based transport calculations, Friedel's sum rule and the Kondo effect, P. Tr"oster, P. Schmitteckert, and F. Evers, arXiv:1106.3669; [0pt] [4] Towards a description of the Kondo effect using time-dependent density functional theory, G. Stefanucci, and S. Kurth, arXiv:1106.3728.

Photoionization of Atoms and Ions: Application of Time-Dependent Response Method within the Density Functional Theory.

DTIC Science & Technology

1987-10-13

AD-A±95 686 PHOTOIONIZATION OF ATOMS AND IONS: APPLICATION OF III TIME-DEPENDENT RESPONSE..(U) NAVAL RESEARCH LAB WASHINGTON DC U GUPTA ET AL. 13 OCT...on revere if ncemy and idmntify by block number) FIELD GROUP SUBGROUP Photoionization Density functional Atoms Time dependent 1 S. (Continue on...reverse if necenary and identify by block numnbw) The photoionization cross-section of several atoms (AT, Xe, Rn, Cs) and ions (Ne-like Ar, H-like and Li

The ethnic density effect on alcohol use among ethnic minority people in the UK.

PubMed

Bécares, Laia; Nazroo, James; Stafford, Mai

2011-01-01

Despite lower alcohol drinking rates of UK ethnic minority people (excluding Irish) compared with those of the white majority, events of racial discrimination expose ethnic minorities to unique stressors that elevate the risk for escapist drinking. Studies of ethnic density, the geographical concentration of ethnic minorities in an area, have found racism to be less prevalent in areas of increased ethnic density, and this study hypothesises that ethnic minority people living in areas of high ethnic density will report less alcohol use relative to their counterparts, due to decreased experienced racism and increased sociocultural norms. Multilevel logistic regressions were applied to data from the 1999 and 2004 Health Survey for England linked to ethnic density data from 2001 census. Respondents living in non-White area types and areas of higher coethnic density reported decreased odds of being current drinkers relative to their counterparts. A statistically significant reduction in the odds of exceeding sensible drinking recommendations was observed for Caribbeans in Black area types, Africans in areas of higher coethnic density and Indian people living in Indian area types. Results confirmed a protective ethnic density effect for current alcohol consumption, but showed a less consistent picture of an ethnic density effect for adherence to sensible drinking guidelines. Previous research has shown that alcohol use is increasing among ethnic minorities, and so a greater understanding of alcohol-related behaviour among UK ethnic minority people is important to establish their need for preventive care and advice on safe drinking practices.

Functional thermo-dynamics: a generalization of dynamic density functional theory to non-isothermal situations.

PubMed

Anero, Jesús G; Español, Pep; Tarazona, Pedro

2013-07-21

We present a generalization of Density Functional Theory (DFT) to non-equilibrium non-isothermal situations. By using the original approach set forth by Gibbs in his consideration of Macroscopic Thermodynamics (MT), we consider a Functional Thermo-Dynamics (FTD) description based on the density field and the energy density field. A crucial ingredient of the theory is an entropy functional, which is a concave functional. Therefore, there is a one to one connection between the density and energy fields with the conjugate thermodynamic fields. The connection between the three levels of description (MT, DFT, FTD) is clarified through a bridge theorem that relates the entropy of different levels of description and that constitutes a generalization of Mermin's theorem to arbitrary levels of description whose relevant variables are connected linearly. Although the FTD level of description does not provide any new information about averages and correlations at equilibrium, it is a crucial ingredient for the dynamics in non-equilibrium states. We obtain with the technique of projection operators the set of dynamic equations that describe the evolution of the density and energy density fields from an initial non-equilibrium state towards equilibrium. These equations generalize time dependent density functional theory to non-isothermal situations. We also present an explicit model for the entropy functional for hard spheres.

Experimental evidence for s-wave pairing symmetry in superconducting Cu(x)Bi2Se3 single crystals using a scanning tunneling microscope.

PubMed

Levy, Niv; Zhang, Tong; Ha, Jeonghoon; Sharifi, Fred; Talin, A Alec; Kuk, Young; Stroscio, Joseph A

2013-03-15

Topological superconductors represent a newly predicted phase of matter that is topologically distinct from conventional superconducting condensates of Cooper pairs. As a manifestation of their topological character, topological superconductors support solid-state realizations of Majorana fermions at their boundaries. The recently discovered superconductor Cu(x)Bi(2)Se(3) has been theoretically proposed as an odd-parity superconductor in the time-reversal-invariant topological superconductor class, and point-contact spectroscopy measurements have reported the observation of zero-bias conductance peaks corresponding to Majorana states in this material. Here we report scanning tunneling microscopy measurements of the superconducting energy gap in Cu(x)Bi(2)Se(3) as a function of spatial position and applied magnetic field. The tunneling spectrum shows that the density of states at the Fermi level is fully gapped without any in-gap states. The spectrum is well described by the Bardeen-Cooper-Schrieffer theory with a momentum independent order parameter, which suggests that Cu(x)Bi(2)Se(3) is a classical s-wave superconductor contrary to previous expectations and measurements.

Shell evolution above Z ,N =50 within Skyrme density functional theory: The impact of deformation and tensor interactions

NASA Astrophysics Data System (ADS)

Shi, Yue

2017-03-01

Background: Recent years have seen considerable effort in associating the shell evolution (SE) for a chain of isotones or isotopes with the underlying nuclear interactions. In particular, it has been fairly well established that the tensor part of the Skyrme interaction is indispensable for understanding certain SE above Z ,N =50 shell closures, as a function of nucleon numbers. Purpose: The purpose of the present work is twofold: (1) to study the effect of deformation due to blocking on the SE above Z ,N =50 shell closures and (2) to examine the optimal parametrizations in the tensor part which gives a proper description of the SE above Z ,N =50 shell closures. Methods: I use the Skyrme-Hartree-Fock-Bogoliubov (SHFB) method to compute the even-even vacua of the Z =50 isotopes and N =50 isotones. For Sb and odd-A Sn isotopes, I perform calculations with a blocking procedure which accounts for the polarization effects, including deformations. Results: The blocking SHFB calculations show that the light odd-A Sb isotopes, with only one valence proton occupying down-sloping Ω =11 /2- and Ω =7 /2+ Nilsson orbits, assume finite oblate deformations. This reduces the energy differences between 11 /2- and 7 /2+ states by about 500 keV for 51Sb56 -66 , bringing the energy-difference curve closer to the experimental one. With une2t1 energy density functional (EDF), which differs from unedf2 parametrization by tensor terms, a better description of the slope of Δ e (π 1 h11 /2-π 1 g7 /2) as a function of neutron number has been obtained. However, the trend of Δ e (π 1 g7 /2-π 2 d5 /2) curve is worse using une2t1 EDF. Δ e (ν 3 s1 /2-ν 2 d5 /2) and Δ e (ν 1 g7 /2-ν 2 d5 /2) curve for N =50 isotones using une2t1 seems to be consistent with experimental data. The neutron SE of Δ e (ν 1 h11 /2-ν 1 g7 /2) and Δ e (ν 1 g7 /2-ν 2 d5 /2) for Sn isotopes are shown to be sensive to αT tensor parameter. Conclusions: Within the Skyrme self-consistent mean-field model, the deformation degree of freedom has to be taken into account for Sb isotopes, N =51 isotones, and odd-A Sn isotopes when discussing variation of quantities like shell gap etc. The tensor terms are important for describing the strong variation of Δ E (Ωπ=11 /2--7 /2+) in Sb isotopes. The SE of 1 /2+ and 7 /2+ states in N =51 isotones may show signature for the existence of tensor interaction. The experimental excitation energies of 11 /2- and 7 /2+ states in odd-A Sn isotopes close to 132Sn give prospects for constraining the αT parameter.

Early adolescent symptoms of social phobia prospectively predict alcohol use.

PubMed

Dahne, Jennifer; Banducci, Anne N; Kurdziel, Gretchen; MacPherson, Laura

2014-11-01

The current study examined whether social phobia (SP) symptoms in early adolescence prospectively predicted alcohol use through middle adolescence in a community sample of youth. Data from an ongoing longitudinal study (N = 277) of mechanisms of HIV-related risk behaviors in youth were used to assess the extent to which SP symptoms in early adolescence (mean [SD] age = 11.00 years [0.81]) would predict alcohol use across five annual assessment waves. Adolescents completed measures of SP symptoms, depressive symptoms, and alcohol use at each wave. Higher SP symptoms at baseline predicted higher average odds of alcohol consumption during subsequent waves but did not significantly predict an increase in the odds of alcohol use as a function of time. Within a lagged model, SP symptoms measured at a prior assessment point (1 year earlier) predicted greater odds of drinking alcohol at the following assessment point. Importantly, alcohol use did not significantly predict SP symptoms over time. These results suggest that early SP symptoms are an important risk factor for increased odds of subsequent alcohol use. The present findings highlight that elevated SP symptoms place adolescents at risk for early alcohol use. Early interventions targeting SP symptoms may be crucial for the prevention of problematic alcohol use in early to mid-adolescence. Implications for prevention and treatment approaches are discussed.

Influence of the exchange and correlation functional on the structure of amorphous InSb and In{sub 3}SbTe{sub 2} compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gabardi, Silvia; Caravati, Sebastiano; Bernasconi, Marco, E-mail: marco.bernasconi@mater.unimib.it

2016-05-28

We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In{sub 3}SbTe{sub 2} compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtainedmore » with the most commonly used Perdew-Becke-Ernzerhof functional. This outcome is at odd with the properties of Ge{sub 2}Sb{sub 2}Te{sub 5} phase change compound for which the two exchange-correlation functionals yield very similar results on the structure of the amorphous phase.« less

Physical function in older men with hyperkyphosis.

PubMed

Katzman, Wendy B; Harrison, Stephanie L; Fink, Howard A; Marshall, Lynn M; Orwoll, Eric; Barrett-Connor, Elizabeth; Cawthon, Peggy M; Kado, Deborah M

2015-05-01

Age-related hyperkyphosis has been associated with poor physical function and is a well-established predictor of adverse health outcomes in older women, but its impact on health in older men is less well understood. We conducted a cross-sectional study to evaluate the association of hyperkyphosis and physical function in 2,363 men, aged 71-98 (M = 79) from the Osteoporotic Fractures in Men Study. Kyphosis was measured using the Rancho Bernardo Study block method. Measurements of grip strength and lower extremity function, including gait speed over 6 m, narrow walk (measure of dynamic balance), repeated chair stands ability and time, and lower extremity power (Nottingham Power Rig) were included separately as primary outcomes. We investigated associations of kyphosis and each outcome in age-adjusted and multivariable linear or logistic regression models, controlling for age, clinic, education, race, bone mineral density, height, weight, diabetes, and physical activity. In multivariate linear regression, we observed a dose-related response of worse scores on each lower extremity physical function test as number of blocks increased, p for trend ≤.001. Using a cutoff of ≥4 blocks, 20% (N = 469) of men were characterized with hyperkyphosis. In multivariate logistic regression, men with hyperkyphosis had increased odds (range 1.5-1.8) of being in the worst quartile of performing lower extremity physical function tasks (p < .001 for each outcome). Kyphosis was not associated with grip strength in any multivariate analysis. Hyperkyphosis is associated with impaired lower extremity physical function in older men. Further studies are needed to determine the direction of causality. © The Author 2014. Published by Oxford University Press on behalf of The Gerontological Society of America. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Equilibrium Structures and Absorption Spectra for SixOy-nH2O Molecular Clusters using Density Functional Theory

DTIC Science & Technology

2017-05-04

Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--17-9723 Equilibrium Structures and Absorption Spectra for SixOy-nH2O Molecular...Absorption Spectra for SixOy-nH2O Molecular Clusters using Density Functional Theory L. Huang, S.G. Lambrakos, and L. Massa1 Naval Research Laboratory, Code...and time-dependent density functional theory (TD-DFT). The size of the clusters considered is relatively large compared to those considered in

Lower Jump Power Rather Than Muscle Mass Itself is Associated with Vertebral Fracture in Community-Dwelling Elderly Korean Women.

PubMed

Lee, Eun Young; Lee, Su Jin; Kim, Kyoung Min; Seo, Da Hea; Lee, Seung Won; Choi, Han Sol; Kim, Hyeon Chang; Youm, Yoosik; Kim, Chang Oh; Rhee, Yumie

2017-06-01

Sarcopenia is considered to be a risk factor for osteoporotic fracture, which is a major health problem in elderly women. In this study, we aimed to investigate the association of sarcopenia, with regard to muscle mass and function, with prevalent vertebral fracture in community-dwelling elderly women. We recruited 1281 women aged 64 to 87 years from the Korean Urban Rural Elderly cohort study. Muscle mass and function were measured using bioimpedance analysis and jumping mechanography. Skeletal muscle index (SMI) and jump power were used as an indicator of muscle mass and function, respectively. Among the participants, we observed 282 (18.9%) vertebral fractures and 564 (44.0%) osteoporosis. Although age, body mass index, and prevalence of osteoporosis increased as both SMI and jump power decreased, prevalence of vertebral fracture increased only when jump power decreased. In univariate analysis, compared with the highest quartile of jump power, the lowest quartile had a significant odds ratio of 2.80 (95% CI 1.79-4.36) for vertebral fracture. This association between jump power and vertebral fracture remained significant, with an odds ratio of 3.04 (95% CI 1.77-5.23), even after adjusting for other risk factors including age, bone mineral density, previous fracture, and cognitive function. In contrast, there was no association between SMI and vertebral fracture. Based on our results, low jump power, but not SMI, is associated with vertebral fracture in community-dwelling elderly Korean women. This finding suggests that jump power may have a more important role than muscle mass itself for osteoporotic fracture.

THE PATTERN OF LONGITUDINAL CHANGE IN SERUM CREATININE AND NINETY-DAY MORTALITY AFTER MAJOR SURGERY

PubMed Central

Hobson, Charles E; Pardalos, Panos

2016-01-01

Objective Calculate mortality risk that accounts for both severity and recovery of postoperative kidney dysfunction using the pattern of longitudinal change in creatinine. Summary Background Data Although the importance of renal recovery after acute kidney injury (AKI) is increasingly recognized, the complex association that accounts for longitudinal creatinine changes and mortality is not fully described. Methods We used routinely collected clinical information for 46,299 adult patients undergoing major surgery to develop a multivariable probabilistic model optimized for non-linearity of serum creatinine time series that calculates the risk function for ninety-day mortality. We performed a 70/30 cross validation analysis to assess the accuracy of the model. Results All creatinine time series exhibited nonlinear risk function in relation to ninety-day mortality and their addition to other clinical factors improved the model discrimination. For any given severity of AKI, patients with complete renal recovery, as manifested by the return of the discharge creatinine to the baseline value, experienced a significant decrease in the odds of dying within ninety days of admission compared to patients with partial recovery. Yet, for any severity of AKI even complete renal recovery did not entirely mitigate the increased odds of dying as patients with mild AKI and complete renal recovery still had significantly increased odds for dying compared to patients without AKI (odds ratio 1,48 (95% confidence interval 1.30-1.68). Conclusions We demonstrate the nonlinear relationship between both severity and recovery of renal dysfunction and ninety-day mortality after major surgery. We have developed an easily applicable computer algorithm that calculates this complex relationship. PMID:26181482

Pediatric loss of control eating syndrome: Association with attention-deficit/hyperactivity disorder and impulsivity.

PubMed

Reinblatt, Shauna P; Mahone, E Mark; Tanofsky-Kraff, Marian; Lee-Winn, Angela E; Yenokyan, Gayane; Leoutsakos, Jeannie-Marie S; Moran, Timothy H; Guarda, Angela S; Riddle, Mark A

2015-09-01

Despite data linking Attention-deficit/Hyperactivity Disorder (ADHD) and adult binge eating, there are limited data in children with loss of control (LOC) eating. We examined inhibitory control in children with LOC eating syndrome (LOC-ES) and its association with ADHD. 79 children (8-14 years) over the fifth weight percentile were recruited, irrespective of LOC eating or ADHD status. The Eating Disorder Examination for Children and the Standard Pediatric Eating Episode Interview assessed LOC-ES. ADHD diagnosis was determined by the Schedule for Affective Disorders and Schizophrenia for children and Conners-3 (Parent Report) DSM-IV Scales of Inattention and/or Hyperactivity (T score > 65). The Go/No-Go (GNG) Task and the Behavior Regulation Inventory of Executive Function (BRIEF) assessed impulse control. Odds of LOC-ES were increased 12 times for children with ADHD (adjusted odds ratio [aOR] = 12.68, 95% confidence interval [CI] = 3.11, 51.64, p < 0.001), after adjusting for BMI z scores and relevant covariates. Children had 1.17 times higher odds of reporting LOC-ES with every 5% increase in GNG Commission Rate (aOR = 1.17, CI = 1.01, 1.36, p < 0.05) and 1.25 times higher odds of reporting LOC-ES with every 5 unit T-score increase in BRIEF Inhibit Scale (aOR = 1.25, CI = 1.04, 1.50, p < 0.05). Children with ADHD had significantly greater odds of LOC-ES compared to children without ADHD. Children with LOC-ES had significantly greater impulse control deficits on performance-based neuropsychological assessments and on parent reports than children without LOC-ES. These findings suggest a need to investigate possible shared mechanisms such as impulse control deficits, among children with LOC-ES and ADHD. © 2015 Wiley Periodicals, Inc.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kadmensky, S. G., E-mail: kadmensky@phys.vsu.ru; Kostryukov, P. V.

It is shown that a quantum system whose Hamiltonian is independent of time is T -invariant if this Hamiltonian contains only those terms that do not change sign upon time reversal. It is also shown that the coincidence of the amplitudes for multistep direct and statistical nuclear reactions with the timereversed amplitudes for the reactions being studied is a condition that ensures the T -invariance of the amplitudes in question, the transition from the original amplitudes to their time-reversed counterparts being accomplished, first, upon introducing the inverse-reactionmatrices T instead of the original-reaction matrix T and, second, upon replacing the wavemore » functions for the initial, final, and intermediate states of the system by the respective time-reversed functions. It is found that the T -even (T -odd) asymmetries in cross sections for nuclear reactions stem from the interference between the amplitudes characterizing these reactions and having identical (opposite) T -parities. It is shown that the T -invariance condition for the above T -even (T -odd) asymmetries is related to the conservation of (change in) the sign of these asymmetries upon going over from original to inverse nuclear reactions. Mechanisms underlying the appearance of possible T -even and T-odd asymmetries in the cross sections for the cold-polarizedneutron- induced binary and ternary fission of oriented target nuclei are analyzed for the case of employing T -invariant Hamiltonians for the systems under study. It is also shown that the asymmetries in question satisfy the T -invariance condition if the reactions being considered have a sequential multistep statistical character. It is concluded that T -invariance is violated in the limiting case where, in ternary nuclear fission, the emission of a light third particle froma fissile compound nucleus formed upon incident-neutron capture by a target nucleus and its separation to two fission fragments are simultaneous events.« less

Parametrically coupled fermionic oscillators: Correlation functions and phase-space description

NASA Astrophysics Data System (ADS)

Ghosh, Arnab

2015-01-01

A fermionic analog of a parametric amplifier is used to describe the joint quantum state of the two interacting fermionic modes. Based on a two-mode generalization of the time-dependent density operator, time evolution of the fermionic density operator is determined in terms of its two-mode Wigner and P function. It is shown that the equation of motion of the Wigner function corresponds to a fermionic analog of Liouville's equation. The equilibrium density operator for fermionic fields developed by Cahill and Glauber is thus extended to a dynamical context to show that the mathematical structures of both the correlation functions and the weight factors closely resemble their bosonic counterpart. It has been shown that the fermionic correlation functions are marked by a characteristic upper bound due to Fermi statistics, which can be verified in the matter wave counterpart of photon down-conversion experiments.

Traffic-Related Air Pollution and Childhood Acute Leukemia in Oklahoma

PubMed Central

Janitz, Amanda E.; Campbell, Janis E.; Magzamen, Sheryl; Pate, Anne; Stoner, Julie A.; Peck, Jennifer D.

2016-01-01

Background While many studies have evaluated the association between acute childhood leukemia and environmental factors, knowledge is limited. Ambient air pollution has been classified as a Group 1 carcinogen, but studies have not established whether traffic-related air pollution is associated with leukemia. The goal of our study was to determine if children with acute leukemia had higher odds of exposure to traffic-related air pollution at birth compared to controls. Methods We conducted a case-control study using the Oklahoma Central Cancer Registry to identify cases of acute leukemia in children diagnosed before 20 years of age between 1997 and 2012 (n=307). Controls were selected from birth certificates and matched to cases on week of birth (n=1,013). Using a novel satellite-based land-use regression model of nitrogen dioxide (NO2) and estimating road density based on the 2010 US Census, we evaluated the association between traffic-related air pollution and childhood leukemia using conditional logistic regression. Results The odds of exposure to the fourth quartile of NO2 (11.19–19.89 ppb) were similar in cases compared to controls after adjustment for maternal education (OR: 1.08, 95% CI: 0.75, 1.55). These estimates were stronger among children with acute myeloid leukemia (AML) than acute lymphoid leukemia, with a positive association observed among urban children with AML (4th quartile odds ratio: 5.25, 95% confidence interval: 1.09, 25.26). While we observed no significant association with road density, male cases had an elevated odds of exposure to roads at 500 m from the birth residence compared to controls (OR: 1.39, 95% CI: 0.93, 2.10), which was slightly attenuated at 750 m. Conclusions Although we observed no association overall between NO2 or road density, this was the first study to observe an elevated odds of exposure to NO2 among children with AML compared to controls suggesting further exploration of traffic-related air pollution and AML is warranted. PMID:27038831

The Impact of Cardiorespiratory Fitness Levels on the Risk of Developing Atherogenic Dyslipidemia.

PubMed

Breneman, Charity B; Polinski, Kristen; Sarzynski, Mark A; Lavie, Carl J; Kokkinos, Peter F; Ahmed, Ali; Sui, Xuemei

2016-10-01

Low cardiorespiratory fitness has been established as a risk factor for cardiovascular-related morbidity. However, research about the impact of fitness on lipid abnormalities, including atherogenic dyslipidemia, has produced mixed results. The purpose of this investigation is to examine the influence of baseline fitness and changes in fitness on the development of atherogenic dyslipidemia. All participants completed at least 3 comprehensive medical examinations performed by a physician that included a maximal treadmill test between 1976 and 2006 at the Cooper Clinic in Dallas, Texas. Atherogenic dyslipidemia was defined as a triad of lipid abnormalities: low high-density-lipoprotein cholesterol ([HDL-C] <40 mg/dL), high triglycerides ([TGs] ≥200 mg/dL), and high low-density-lipoprotein cholesterol ([LDL-C] ≥160 mg/dL). A total of 193 participants developed atherogenic dyslipidemia during an average of 8.85 years of follow-up. High baseline fitness was protective against the development of atherogenic dyslipidemia in comparison with those with low fitness (odds ratio [OR] 0.57; 95% confidence interval [CI], 0.37-0.89); however, this relationship became nonsignificant after controlling for baseline HDL-C, LDL-C, and TG levels. Participants who maintained fitness over time had lower odds of developing atherogenic dyslipidemia than those with a reduction in fitness (OR 0.56; 95% CI, 0.34-0.91) after adjusting for baseline confounders and changes in known risk factors. High fitness at baseline and maintenance of fitness over time are protective against the development of atherogenic dyslipidemia. Copyright © 2016 Elsevier Inc. All rights reserved.

Nonparametric model validations for hidden Markov models with applications in financial econometrics.

PubMed

Zhao, Zhibiao

2011-06-01

We address the nonparametric model validation problem for hidden Markov models with partially observable variables and hidden states. We achieve this goal by constructing a nonparametric simultaneous confidence envelope for transition density function of the observable variables and checking whether the parametric density estimate is contained within such an envelope. Our specification test procedure is motivated by a functional connection between the transition density of the observable variables and the Markov transition kernel of the hidden states. Our approach is applicable for continuous time diffusion models, stochastic volatility models, nonlinear time series models, and models with market microstructure noise.

The van Hove distribution function for Brownian hard spheres: Dynamical test particle theory and computer simulations for bulk dynamics

NASA Astrophysics Data System (ADS)

Hopkins, Paul; Fortini, Andrea; Archer, Andrew J.; Schmidt, Matthias

2010-12-01

We describe a test particle approach based on dynamical density functional theory (DDFT) for studying the correlated time evolution of the particles that constitute a fluid. Our theory provides a means of calculating the van Hove distribution function by treating its self and distinct parts as the two components of a binary fluid mixture, with the "self " component having only one particle, the "distinct" component consisting of all the other particles, and using DDFT to calculate the time evolution of the density profiles for the two components. We apply this approach to a bulk fluid of Brownian hard spheres and compare to results for the van Hove function and the intermediate scattering function from Brownian dynamics computer simulations. We find good agreement at low and intermediate densities using the very simple Ramakrishnan-Yussouff [Phys. Rev. B 19, 2775 (1979)] approximation for the excess free energy functional. Since the DDFT is based on the equilibrium Helmholtz free energy functional, we can probe a free energy landscape that underlies the dynamics. Within the mean-field approximation we find that as the particle density increases, this landscape develops a minimum, while an exact treatment of a model confined situation shows that for an ergodic fluid this landscape should be monotonic. We discuss possible implications for slow, glassy, and arrested dynamics at high densities.

Excited State Charge Transfer reaction with dual emission from 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile: Spectral measurement and theoretical density functional theory calculation

NASA Astrophysics Data System (ADS)

Jana, Sankar; Dalapati, Sasanka; Ghosh, Shalini; Kar, Samiran; Guchhait, Nikhil

2011-07-01

The excited state intramolecular charge transfer process in donor-chromophore-acceptor system 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile (DMAPPDN) has been investigated by steady state absorption and emission spectroscopy in combination with Density Functional Theory (DFT) calculations. This flexible donor acceptor molecule DMAPPDN shows dual fluorescence corresponding to emission from locally excited and charge transfer state in polar solvent. Large solvatochromic emission shift, effect of variation of pH and HOMO-LUMO molecular orbital pictures support excited state intramolecular charge transfer process. The experimental findings have been correlated with the calculated structure and potential energy surfaces based on the Twisted Intramolecular Charge Transfer (TICT) model obtained at DFT level using B3LYP functional and 6-31+G( d, p) basis set. The theoretical potential energy surfaces for the excited states have been generated in vacuo and acetonitrile solvent using Time Dependent Density Functional Theory (TDDFT) and Time Dependent Density Functional Theory Polarized Continuum Model (TDDFT-PCM) method, respectively. All the theoretical results show well agreement with the experimental observations.

Computing thermal Wigner densities with the phase integration method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beutier, J.; Borgis, D.; Vuilleumier, R.

2014-08-28

We discuss how the Phase Integration Method (PIM), recently developed to compute symmetrized time correlation functions [M. Monteferrante, S. Bonella, and G. Ciccotti, Mol. Phys. 109, 3015 (2011)], can be adapted to sampling/generating the thermal Wigner density, a key ingredient, for example, in many approximate schemes for simulating quantum time dependent properties. PIM combines a path integral representation of the density with a cumulant expansion to represent the Wigner function in a form calculable via existing Monte Carlo algorithms for sampling noisy probability densities. The method is able to capture highly non-classical effects such as correlation among the momenta andmore » coordinates parts of the density, or correlations among the momenta themselves. By using alternatives to cumulants, it can also indicate the presence of negative parts of the Wigner density. Both properties are demonstrated by comparing PIM results to those of reference quantum calculations on a set of model problems.« less

Computing thermal Wigner densities with the phase integration method.

PubMed

Beutier, J; Borgis, D; Vuilleumier, R; Bonella, S

2014-08-28

We discuss how the Phase Integration Method (PIM), recently developed to compute symmetrized time correlation functions [M. Monteferrante, S. Bonella, and G. Ciccotti, Mol. Phys. 109, 3015 (2011)], can be adapted to sampling/generating the thermal Wigner density, a key ingredient, for example, in many approximate schemes for simulating quantum time dependent properties. PIM combines a path integral representation of the density with a cumulant expansion to represent the Wigner function in a form calculable via existing Monte Carlo algorithms for sampling noisy probability densities. The method is able to capture highly non-classical effects such as correlation among the momenta and coordinates parts of the density, or correlations among the momenta themselves. By using alternatives to cumulants, it can also indicate the presence of negative parts of the Wigner density. Both properties are demonstrated by comparing PIM results to those of reference quantum calculations on a set of model problems.

Assessing Density Functionals Using Many Body Theory for Hybrid Perovskites

NASA Astrophysics Data System (ADS)

Bokdam, Menno; Lahnsteiner, Jonathan; Ramberger, Benjamin; Schäfer, Tobias; Kresse, Georg

2017-10-01

Which density functional is the "best" for structure simulations of a particular material? A concise, first principles, approach to answer this question is presented. The random phase approximation (RPA)—an accurate many body theory—is used to evaluate various density functionals. To demonstrate and verify the method, we apply it to the hybrid perovskite MAPbI3 , a promising new solar cell material. The evaluation is done by first creating finite temperature ensembles for small supercells using RPA molecular dynamics, and then evaluating the variance between the RPA and various approximate density functionals for these ensembles. We find that, contrary to recent suggestions, van der Waals functionals do not improve the description of the material, whereas hybrid functionals and the strongly constrained appropriately normed (SCAN) density functional yield very good agreement with the RPA. Finally, our study shows that in the room temperature tetragonal phase of MAPbI3 , the molecules are preferentially parallel to the shorter lattice vectors but reorientation on ps time scales is still possible.

Decoherence of odd compass states in the phase-sensitive amplifying/dissipating environment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dodonov, V.V., E-mail: vdodonov@fis.unb.br; Valverde, C.; Universidade Paulista, BR 153, km 7, 74845-090 Goiânia, GO

2016-08-15

We study the evolution of odd compass states (specific superpositions of four coherent states), governed by the standard master equation with phase-sensitive amplifying/attenuating terms, in the presence of a Hamiltonian describing a parametric degenerate linear amplifier. Explicit expressions for the time-dependent Wigner function are obtained. The time of disappearance of the so called “sub-Planck structures” is calculated using the negative value of the Wigner function at the origin of phase space. It is shown that this value rapidly decreases during a short “conventional interference degradation time” (CIDT), which is inversely proportional to the size of quantum superposition, provided the anti-Hermitianmore » terms in the master equation are of the same order (or stronger) as the Hermitian ones (governing the parametric amplification). The CIDT is compared with the final positivization time (FPT), when the Wigner function becomes positive. It appears that the FPT does not depend on the size of superpositions, moreover, it can be much bigger in the amplifying media than in the attenuating ones. Paradoxically, strengthening the Hamiltonian part results in decreasing the CIDT, so that the CIDT almost does not depend on the size of superpositions in the asymptotical case of very weak reservoir coupling. We also analyze the evolution of the Mandel factor, showing that for some sets of parameters this factor remains significantly negative, even when the Wigner function becomes positive.« less

Testing the specificity of executive functioning impairments in adolescents with ADHD, ODD/CD and ASD.

PubMed

Carter Leno, Virginia; Chandler, Susie; White, Pippa; Pickles, Andrew; Baird, Gillian; Hobson, Chris; Smith, Anna B; Charman, Tony; Rubia, Katya; Simonoff, Emily

2017-12-09

Current diagnostic systems conceptualise attention deficit hyperactivity disorder (ADHD), oppositional defiant/conduct disorder (ODD/CD) and autism spectrum disorder (ASD) as separate diagnoses. However, all three demonstrate executive functioning (EF) impairments. Whether these impairments are trans-diagnostic or disorder-specific remains relatively unexplored. Four groups of 10-16 year-olds [typically developing (TD; N = 43), individuals clinically diagnosed with ADHD (N = 21), ODD/CD (N = 26) and ASD (N = 41)] completed Go/NoGo and Switch tasks. Group differences were tested using analysis of co-variance (ANCOVA) including age, IQ, sex, conduct problems and ADHD symptoms as co-variates. Results indicated some disorder-specificity as only the ASD group demonstrated decreased probability of inhibition in the Go/NoGo task compared to all other groups. However, shared impairments were also found; all three diagnostic groups demonstrated increased reaction time variability (RTV) compared to the TD group, and both the ODD/CD and the ASD group demonstrated increased premature responses. When controlling for ADHD symptoms and conduct problems, group differences in RTV were no longer significant; however, the ASD group continued to demonstrate increased premature responses. No group differences were found in cognitive flexibility in the Switch task. A more varied response style was present across all clinical groups, although this appeared to be accounted for by sub-threshold ODD/CD and ADHD symptoms. Only the ASD group was impaired in response inhibition and premature responsiveness relative to TD adolescents. The findings suggest that some EF impairments typically associated with ADHD may also be found in individuals with ASD.

Evaluation of successful aging among older people in China: Results from China health and retirement longitudinal study.

PubMed

Liu, Huaqing; Byles, Julie E; Xu, Xiaoyue; Zhang, Min; Wu, Xuesen; Hall, John J

2017-08-01

China faces a "time-bomb" of the aging population. Successful aging has long been a goal in the field of gerontology. The present study aimed to evaluate successful aging among Chinese older adults. Data on a total of 7102 people in the China Health and Retirement Study aged ≥60 years were analyzed in the present study. Successful aging is defined by the model of Rowe and Kahn including the following five indicators: "no major diseases," "no disability," "high cognitive functioning," "high physical functioning" and "active engagement with life." Using logistic regression analysis, crude and adjusted odds ratios with 95% confidence intervals were calculated to evaluate the relationship between sociodemographic parameters and successful aging. The prevalence of successful aging was 13.2% among Chinese older people. The percentage of older people with the five indicators, "no major diseases," "no disability," "high cognitive functioning," "high physical functioning," and "active engagement with life" was 41.7%, 92.1%, 54.2%, 70.2% and 46.0%, respectively. Multiple logistic regression showed people who had received education of high/vocational school or above had significantly greater odds of successful aging compared with those with less than primary school education (P < 0.05). The effect of education to college level or above on cognitive functioning was 2.51-fold higher in women than men (P = 0.006). Older people from a non-agricultural Hukou had 1.85-fold higher odds of successful aging than those from an agricultural Hukou. Older people living in the central, northeast or western regions had lower odds of successful aging relative to those living in the east coast region (0.72, 0.72 and 0.56, respectively). The prevalence of successful aging is low among Chinese older people, and is affected by sociodemographic factors, such as education, Hukou and regions. Geriatr Gerontol Int 2017; 17: 1183-1190. © 2016 Japan Geriatrics Society.

Preseason Functional Movement Screen Predicts Risk of Time-Loss Injury in Experienced Male Rugby Union Athletes.

PubMed

Duke, Sean R; Martin, Steve E; Gaul, Catherine A

2017-10-01

The purpose of this study was to determine the relationship between Functional Movement Screen (FMS) score and the risk of time-loss injury in experienced male rugby union athletes. A secondary purpose was to determine the relationship between FMS-determined asymmetries and the risk of time-loss injury in these athletes. Functional Movement Screen scores were collected from male rugby union athletes (n = 73) during preseason and half-way through one 8-month season. Time-loss injury data were collected throughout the full season. A receiver-operator characteristic curve was created for each half of the season to identify FMS composite and asymmetry cut-off scores associated with increased likelihood of injury and determined odds ratios, sensitivity, and specificity in evaluating FMS as a predictor of injury risk. Odds ratio analyses revealed that when compared with those scoring >14, athletes with an FMS ≤14 were 10.42 times more likely (95% confidence interval [CI]: 1.28-84.75, p = 0.007) to have sustained injury in the first half of the season and 4.97 times (95% CI: 1.02-24.19, p = 0.029) more likely in the second half of the season. The presence of asymmetries was not associated with increased likelihood of injury. Experienced male rugby union athletes with FMS composite scores ≤14 are significantly more likely to sustain time-loss injury in a competitive season than those scoring >14. The quality of fundamental movement, as assessed by the FMS, is predictive of time-loss injury risk in experienced rugby union athletes and should be considered an important preseason assessment tool used by strength and conditioning and medical professionals in this sport with inherently high injury rates.

Self-consistent DFT +U method for real-space time-dependent density functional theory calculations

NASA Astrophysics Data System (ADS)

Tancogne-Dejean, Nicolas; Oliveira, Micael J. T.; Rubio, Angel

2017-12-01

We implemented various DFT+U schemes, including the Agapito, Curtarolo, and Buongiorno Nardelli functional (ACBN0) self-consistent density-functional version of the DFT +U method [Phys. Rev. X 5, 011006 (2015), 10.1103/PhysRevX.5.011006] within the massively parallel real-space time-dependent density functional theory (TDDFT) code octopus. We further extended the method to the case of the calculation of response functions with real-time TDDFT+U and to the description of noncollinear spin systems. The implementation is tested by investigating the ground-state and optical properties of various transition-metal oxides, bulk topological insulators, and molecules. Our results are found to be in good agreement with previously published results for both the electronic band structure and structural properties. The self-consistent calculated values of U and J are also in good agreement with the values commonly used in the literature. We found that the time-dependent extension of the self-consistent DFT+U method yields improved optical properties when compared to the empirical TDDFT+U scheme. This work thus opens a different theoretical framework to address the nonequilibrium properties of correlated systems.

Dynamic kinetic energy potential for orbital-free density functional theory.

PubMed

Neuhauser, Daniel; Pistinner, Shlomo; Coomar, Arunima; Zhang, Xu; Lu, Gang

2011-04-14

A dynamic kinetic energy potential (DKEP) is developed for time-dependent orbital-free (TDOF) density function theory applications. This potential is constructed to affect only the dynamical (ω ≠ 0) response of an orbital-free electronic system. It aims at making the orbital-free simulation respond in the same way as that of a noninteracting homogenous electron gas (HEG), as required by a correct kinetic energy, therefore enabling extension of the success of orbital-free density functional theory in the static case (e.g., for embedding and description of processes in bulk materials) to dynamic processes. The potential is constructed by expansions of terms, each of which necessitates only simple time evolution (concurrent with the TDOF evolution) and a spatial convolution at each time-step. With 14 such terms a good fit is obtained to the response of the HEG at a large range of frequencies, wavevectors, and densities. The method is demonstrated for simple jellium spheres, approximating Na(9)(+) and Na(65)(+) clusters. It is applicable both to small and large (even ultralarge) excitations and the results converge (i.e., do not blow up) as a function of time. An extension to iterative frequency-resolved extraction is briefly outlined, as well as possibly numerically simpler expansions. The approach could also be extended to fit, instead of the HEG susceptibility, either an experimental susceptibility or a theoretically derived one for a non-HEG system. The DKEP potential should be a powerful tool for embedding a dynamical system described by a more accurate method (such as time-dependent density functional theory, TDDFT) in a large background described by TDOF with a DKEP potential. The type of expansions used and envisioned should be useful for other approaches, such as memory functionals in TDDFT. Finally, an appendix details the formal connection between TDOF and TDDFT.

Electrical brain activity and response to olanzapine in schizophrenia: a study with LORETA images of P300.

PubMed

Sumiyoshi, Tomiki; Higuchi, Yuko; Kawasaki, Yasuhiro; Matsui, Mie; Kato, Kanade; Yuuki, Hiromi; Arai, Hirofumi; Kurachi, Masayoshi

2006-09-30

The aim of this study was to evaluate the change in the distribution for the P300 generator, as demonstrated by Low Resolution Electromagnetic Tomography (LORETA) images, in patients with schizophrenia during treatment with olanzapine. Data were obtained from five right-handed patients treated with olanzapine for 6 months. Five right-handed normal volunteers also participated in the study. LORETA images of P300 in response to the odd-ball auditory discrimination task revealed a left dominant lateralized high current source density in the temporal lobes in all control subjects. Although this pattern of brain activation was not evident in patients at baseline, 6-month treatment with olanzapine recovered the left dominant pattern of the electrical density in the temporal regions, such as the Heschl gyrus, and improved performance on a test of verbal learning and memory. Scores of the Brief Psychiatric Rating Scale and the Global Assessment of Functioning Scale also improved during treatment. These results provide the first suggestion that enhancement of verbal memory and the functional status by treatment with some antipsychotic drugs may be associated with modulations of the anatomical configuration of electrical brain activity in patients with schizophrenia.

Metal-nonmetal oscillations in doped blue phosphorene: a first-principles study

NASA Astrophysics Data System (ADS)

Li, Hui; Zhang, Liwei; Cai, Xiaolin; Li, Xiaohua; Wang, Baoji; Yu, Weiyang; Zhao, Ruiqi

2018-05-01

Based on density functional theory (DFT), we have systematically investigated the geometry structure and electronic properties of group IIIA, IVA, VA, and VIA atoms doped blue phosphorene, such as B‑, C‑, N‑, O‑, Al‑, Si- and S-doped blue phosphorene systems. We find that the electronic properties of blue phosphorene are drastically modified by the number of valence electrons in dopant atoms. An intriguing general rule of metal-nonmetal oscillations have been obtained that the dopant atoms from even group, such as IVA and VIA, lead to metal properties, while dopant atoms from odd group, such as IIIA and VA, give rise to semiconductor properties, which is different from traditional n or p doping effect in bulk case. This even–odd oscillating behavior is attributed to the peculiar bonding characteristics of blue phosphorene and the strong hybridization of sp orbitals between dopants and blue phosphorene. Then the underlying mechanism has been investigated with the electronic filling analysis. These results pave an intriguing way to tune the transport properties of electronic and photoelectronic devices based on blue phosphorene.

Pattern, growth, and aging in aggregation kinetics of a Vicsek-like active matter model

NASA Astrophysics Data System (ADS)

Das, Subir K.

2017-01-01

Via molecular dynamics simulations, we study kinetics in a Vicsek-like phase-separating active matter model. Quantitative results, for isotropic bicontinuous pattern, are presented on the structure, growth, and aging. These are obtained via the two-point equal-time density-density correlation function, the average domain length, and the two-time density autocorrelation function. Both the correlation functions exhibit basic scaling properties, implying self-similarity in the pattern dynamics, for which the average domain size exhibits a power-law growth in time. The equal-time correlation has a short distance behavior that provides reasonable agreement between the corresponding structure factor tail and the Porod law. The autocorrelation decay is a power-law in the average domain size. Apart from these basic similarities, the overall quantitative behavior of the above-mentioned observables is found to be vastly different from those of the corresponding passive limit of the model which also undergoes phase separation. The functional forms of these have been quantified. An exceptionally rapid growth in the active system occurs due to fast coherent motion of the particles, mean-squared-displacements of which exhibit multiple scaling regimes, including a long time ballistic one.

Analyzing the financial crisis using the entropy density function

NASA Astrophysics Data System (ADS)

Oh, Gabjin; Kim, Ho-yong; Ahn, Seok-Won; Kwak, Wooseop

2015-02-01

The risk that is created by nonlinear interactions among subjects in economic systems is assumed to increase during an abnormal state of a financial market. Nevertheless, investigating the systemic risk in financial markets following the global financial crisis is not sufficient. In this paper, we analyze the entropy density function in the return time series for several financial markets, such as the S&P500, KOSPI, and DAX indices, from October 2002 to December 2011 and analyze the variability in the entropy value over time. We find that the entropy density function of the S&P500 index during the subprime crisis exhibits a significant decrease compared to that in other periods, whereas the other markets, such as those in Germany and Korea, exhibit no significant decrease during the market crisis. These findings demonstrate that the S&P500 index generated a regular pattern in the return time series during the financial crisis.

Dynamic density functional theory with hydrodynamic interactions: theoretical development and application in the study of phase separation in gas-liquid systems.

PubMed

Kikkinides, E S; Monson, P A

2015-03-07

Building on recent developments in dynamic density functional theory, we have developed a version of the theory that includes hydrodynamic interactions. This is achieved by combining the continuity and momentum equations eliminating velocity fields, so the resulting model equation contains only terms related to the fluid density and its time and spatial derivatives. The new model satisfies simultaneously continuity and momentum equations under the assumptions of constant dynamic or kinematic viscosity and small velocities and/or density gradients. We present applications of the theory to spinodal decomposition of subcritical temperatures for one-dimensional and three-dimensional density perturbations for both a van der Waals fluid and for a lattice gas model in mean field theory. In the latter case, the theory provides a hydrodynamic extension to the recently studied dynamic mean field theory. We find that the theory correctly describes the transition from diffusive phase separation at short times to hydrodynamic behaviour at long times.

Dynamic density functional theory with hydrodynamic interactions: Theoretical development and application in the study of phase separation in gas-liquid systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kikkinides, E. S.; Monson, P. A.

Building on recent developments in dynamic density functional theory, we have developed a version of the theory that includes hydrodynamic interactions. This is achieved by combining the continuity and momentum equations eliminating velocity fields, so the resulting model equation contains only terms related to the fluid density and its time and spatial derivatives. The new model satisfies simultaneously continuity and momentum equations under the assumptions of constant dynamic or kinematic viscosity and small velocities and/or density gradients. We present applications of the theory to spinodal decomposition of subcritical temperatures for one-dimensional and three-dimensional density perturbations for both a van dermore » Waals fluid and for a lattice gas model in mean field theory. In the latter case, the theory provides a hydrodynamic extension to the recently studied dynamic mean field theory. We find that the theory correctly describes the transition from diffusive phase separation at short times to hydrodynamic behaviour at long times.« less

Low Urinary Iodine Concentrations Associated with Dyslipidemia in US Adults.

PubMed

Lee, Kyung Won; Shin, Dayeon; Song, Won O

2016-03-17

Iodine is an essential component of the thyroid hormone which plays crucial roles in healthy thyroid function and lipid metabolism. However, the association between iodine status and dyslipidemia has not been well established at a population level. We aimed to test the hypothesis that the odds of dyslipidemia including elevated total cholesterol, triglycerides, low-density lipoprotein (LDL) cholesterol and apolipoprotein B, and lowered high-density lipoprotein (HDL) cholesterol and HDL/LDL ratio are associated with urinary iodine concentration (UIC) in a population perspective. Data of 2495 US adults (≥20 years) in the National Health and Nutrition Examination Survey 2007-2012 were used in this study. Two subgroups (i.e., UIC below vs. above the 10th percentile) were compared of dyslipidemia as defined based on NCEP ATP III guidelines. The differences between the groups were tested statistically by chi-square test, simple linear regressions, and multiple logistic regressions. Serum lipid concentrations differed significantly between two iodine status groups when sociodemographic and lifestyle covariates were controlled (all, p < 0.05). Those with the lowest decile of UIC were more likely to be at risk for elevated total cholesterol (>200 mg/dL) (adjusted odds ratio (AOR) = 1.51, 95% confidence interval (CI): 1.03-2.23) and elevated LDL cholesterol (>130 mg/dL) (AOR = 1.58, 95% CI: 1.11-2.23) and lowered HDL/LDL ratio (<0.4) (AOR = 1.66, 95% CI: 1.18-2.33), compared to those with UIC above the 10th percentile. In US adults, low UIC was associated with increased odds for dyslipidemia. Findings of the present cross-sectional study with spot urine samples highlight the significant association between UIC and serum lipids at population level, but do not substantiate a causal relationship. Further investigations are warranted to elucidate the causal relationship among iodine intakes, iodine status, and serum lipid profiles.

Thermal conductivity of gaseous and liquid hydrogen

NASA Technical Reports Server (NTRS)

Diller, D. E.; Roder, H. M.

1971-01-01

Normal and para-hydrogen conductivity measurements at temperatures from 200 to 17 deg K, at densities up to 2.6 times critical density, and at pressures to 15 MN/sq m are made. Using new calorimeter, data are analyzed as functions of density at fixed temperatures and of temperature at fixed densities

Foot Disorders, Foot Posture, and Foot Function: The Framingham Foot Study

PubMed Central

Hagedorn, Thomas J.; Dufour, Alyssa B.; Riskowski, Jody L.; Hillstrom, Howard J.; Menz, Hylton B.; Casey, Virginia A.; Hannan, Marian T.

2013-01-01

Introduction Foot disorders are common among older adults and may lead to outcomes such as falls and functional limitation. However, the associations of foot posture and foot function to specific foot disorders at the population level remain poorly understood. The purpose of this study was to assess the relation between specific foot disorders, foot posture, and foot function. Methods Participants were from the population-based Framingham Foot Study. Quintiles of the modified arch index and center of pressure excursion index from plantar pressure scans were used to create foot posture and function subgroups. Adjusted odds ratios of having each specific disorder were calculated for foot posture and function subgroups relative to a referent 3 quintiles. Results Pes planus foot posture was associated with increased odds of hammer toes and overlapping toes. Cavus foot posture was not associated with the foot disorders evaluated. Odds of having hallux valgus and overlapping toes were significantly increased in those with pronated foot function, while odds of hallux valgus and hallux rigidus were significantly decreased in those with supinated function. Conclusions Foot posture and foot function were associated with the presence of specific foot disorders. PMID:24040231

Time-dependent density functional theory (TD-DFT) coupled with reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yokogawa, D., E-mail: d.yokogawa@chem.nagoya-u.ac.jp; Institute of Transformative Bio-Molecules

2016-09-07

Theoretical approach to design bright bio-imaging molecules is one of the most progressing ones. However, because of the system size and computational accuracy, the number of theoretical studies is limited to our knowledge. To overcome the difficulties, we developed a new method based on reference interaction site model self-consistent field explicitly including spatial electron density distribution and time-dependent density functional theory. We applied it to the calculation of indole and 5-cyanoindole at ground and excited states in gas and solution phases. The changes in the optimized geometries were clearly explained with resonance structures and the Stokes shift was correctly reproduced.

Functional Data Analysis in NTCP Modeling: A New Method to Explore the Radiation Dose-Volume Effects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Benadjaoud, Mohamed Amine, E-mail: mohamedamine.benadjaoud@gustaveroussy.fr; Université Paris sud, Le Kremlin-Bicêtre; Institut Gustave Roussy, Villejuif

2014-11-01

Purpose/Objective(s): To describe a novel method to explore radiation dose-volume effects. Functional data analysis is used to investigate the information contained in differential dose-volume histograms. The method is applied to the normal tissue complication probability modeling of rectal bleeding (RB) for patients irradiated in the prostatic bed by 3-dimensional conformal radiation therapy. Methods and Materials: Kernel density estimation was used to estimate the individual probability density functions from each of the 141 rectum differential dose-volume histograms. Functional principal component analysis was performed on the estimated probability density functions to explore the variation modes in the dose distribution. The functional principalmore » components were then tested for association with RB using logistic regression adapted to functional covariates (FLR). For comparison, 3 other normal tissue complication probability models were considered: the Lyman-Kutcher-Burman model, logistic model based on standard dosimetric parameters (LM), and logistic model based on multivariate principal component analysis (PCA). Results: The incidence rate of grade ≥2 RB was 14%. V{sub 65Gy} was the most predictive factor for the LM (P=.058). The best fit for the Lyman-Kutcher-Burman model was obtained with n=0.12, m = 0.17, and TD50 = 72.6 Gy. In PCA and FLR, the components that describe the interdependence between the relative volumes exposed at intermediate and high doses were the most correlated to the complication. The FLR parameter function leads to a better understanding of the volume effect by including the treatment specificity in the delivered mechanistic information. For RB grade ≥2, patients with advanced age are significantly at risk (odds ratio, 1.123; 95% confidence interval, 1.03-1.22), and the fits of the LM, PCA, and functional principal component analysis models are significantly improved by including this clinical factor. Conclusion: Functional data analysis provides an attractive method for flexibly estimating the dose-volume effect for normal tissues in external radiation therapy.« less

Physical Functioning Trends among US Women and Men Age 45-64 by Education Level.

PubMed

Zajacova, Anna; Montez, Jennifer Karas

2017-01-01

Functional limitations and disability declined in the US during the 1980s and 1990s, but reports of early 21st century trends are mixed. Whether educational inequalities in functioning increased or decreased is also poorly understood. Given the importance of disability for productivity, independent living, and health care costs, these trends are critical to US social and health policies. We examine recent trends in functional limitations and disability among women and men aged 45-64. Using 2000-2015 National Health Interview Surveys data on over 155,000 respondents, semiparametric and logistic regression models visualize and test functioning trends by education. Among women and men with at least a college degree, there was no change in disability and mild increase in limitations over time. All other education levels experienced significant increases in functioning problems ranging from 18% higher odds of functional limitations in 2015 compared to 2000 among men with some college to about 80% increase in the odds of disability among women and men with less than high school education. The similar trends for both genders suggest common underlying causes, possibly including the worsening economic well-being of middle- and working-class families. The pervasive growth of functioning problems is a cause for concern that necessitates further scholarly investigation.

Spectroscopic and time-dependent density functional theory investigation of the photophysical properties of zearalenone and its analogs

USDA-ARS?s Scientific Manuscript database

Structures of the mycotoxin zearalenone and its analogs were investigated using density functional theory methods to gain insight into the ground state and excited state properties related to detection. Zearalenone is an estrogenic mycotoxin that can occur in agricultural commodities, and ultraviole...

When gluons go odd: how classical gluon fields generate odd azimuthal harmonics for the two-gluon correlation function in high-energy collisions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kovchegov, Yuri V.; Skokov, Vladimir V.

We show that, in the saturation/Color Glass Condensate framework, odd azimuthal harmonics of the two-gluon correlation function with a long-range separation in rapidity are generated by the higher-order saturation corrections in the interactions with the projectile and the target. At the very least, the odd harmonics require three scatterings in the projectile and three scatterings in the target. We derive the leading-order expression for the two-gluon production cross section which generates odd harmonics: the expression includes all-order interactions with the target and three interactions with the projectile. Here, we evaluate the obtained expression both analytically and numerically, confirming that themore » odd-harmonics contribution to the two-gluon production in the saturation framework is non-zero.« less

When gluons go odd: how classical gluon fields generate odd azimuthal harmonics for the two-gluon correlation function in high-energy collisions

DOE PAGES

Kovchegov, Yuri V.; Skokov, Vladimir V.

2018-04-30

We show that, in the saturation/Color Glass Condensate framework, odd azimuthal harmonics of the two-gluon correlation function with a long-range separation in rapidity are generated by the higher-order saturation corrections in the interactions with the projectile and the target. At the very least, the odd harmonics require three scatterings in the projectile and three scatterings in the target. We derive the leading-order expression for the two-gluon production cross section which generates odd harmonics: the expression includes all-order interactions with the target and three interactions with the projectile. Here, we evaluate the obtained expression both analytically and numerically, confirming that themore » odd-harmonics contribution to the two-gluon production in the saturation framework is non-zero.« less

Pre-season adductor squeeze test and HAGOS function sport and recreation subscale scores predict groin injury in Gaelic football players.

PubMed

Delahunt, Eamonn; Fitzpatrick, Helen; Blake, Catherine

2017-01-01

To determine if pre-season adductor squeeze test and HAGOS function, sport and recreation subscale scores can identify Gaelic football players at risk of developing groin injury. Prospective study. Senior inter-county Gaelic football team. Fifty-five male elite Gaelic football players (age = 24.0 ± 2.8 years, body mass = 84.48 ± 7.67 kg, height = 1.85 ± 0.06 m, BMI = 24.70 ± 1.77 kg/m 2 ) from a single senior inter-county Gaelic football team. Occurrence of groin injury during the season. Ten time-loss groin injuries were registered representing 13% of all injuries. The odds ratio for sustaining a groin injury if pre-season adductor squeeze test score was below 225 mmHg, was 7.78. The odds ratio for sustaining a groin injury if pre-season HAGOS function, sport and recreation subscale score was < 87.5 was 8.94. Furthermore, for each additional point on the numerical rating scale pain rating during performance of the adductor squeeze test, the odds of groin injury increased by 2.16. This study provides preliminary evidence that pre-season adductor squeeze test and HAGOS function, sport and recreation subscale scores can be used to identify Gaelic football players at risk of developing groin injury. Copyright © 2016 Elsevier Ltd. All rights reserved.

Analyses of Factors Affecting Endothelial Cell Density in an Eye Bank Corneal Donor Database.

PubMed

Kwon, Ji Won; Cho, Kyong Jin; Kim, Hong Kyu; Lee, Jimmy K; Gore, Patrick K; McCartney, Mitchell D; Chuck, Roy S

2016-09-01

To analyze the factors affecting central corneal endothelial cell density (ECD) in an eye bank corneal donor database. The Lion's Eye Institute corneal donor database consisting of 18,665 donors (34,234 corneas) aged 20 years or older was analyzed. In particular, differences in the ECD based on age, sex, race, prior ocular surgery, a history of systemic diseases, and smoking were investigated. Furthermore, risk factors for donor cell count inadequacy (defined here as ECD less than 2000/mm) were identified. ECD decreased with age. Regarding race, the average ECD of African American donors was higher than those of white or Hispanic donors. A history of diabetes mellitus (DM) and ocular surgery were associated with a lower ECD. Donor medical history of hypertension, glaucoma, depression, dementia, Parkinson disease, hyper- or hypothyroidism, or smoking did not seem to affect the ECD. The risk factors for donor cell count inadequacy, based on binary logistic regression analyses were advanced age [65-74 years yielded an odds ratio of 17.8; confidence interval (CI), 10.6-29.8; P < 0.001; and 75-99 years yielded an odds ratio of 24.6 (CI, 14.5-41.61; P < 0.001) when compared with 20-34 years], cataract surgery (odds ratio, 4.3; CI, 4.0-4.8; P < 0.001), and DM (odds ratio, 1.2; CI, 1.1-1.3; P = 0.001). Age, race, ocular surgery (cataract and refractive), and DM seem to significantly affect donor corneal ECD. Of these variables, age, a history of cataract surgery, and DM were found to be the greatest risk factors for inadequate donor cell density (less than 2000/mm).

Relationships of storm-time changes in thermospheric mass density with solar wind/IMF parameters and ring current index of Sym-H

NASA Astrophysics Data System (ADS)

Zhou, Yunliang; Ma, S. Y.; Xiong, Chao; Luehr, Hermann

The total air mass densities at about 500 km altitude are derived using super-STAR accelerom-eter measurements onboard GRACE satellites for 25 great magnetic storms with minimum Dst less than 100 nT during 2002 to 2006 years. Taking NRLMSISE-00 model-predicted densities without active ap index input as a reference baseline of quiet-time mass density, the storm-time changes in upper thermospheric mass densities are obtained by subtraction for all the storm events and sorted into different grids of latitude by local time sector. The relationships of the storm-time density changes with various interplanetary parameters and magnetospheric ring current index of Sym-H are statistically investigated. The parameters include Akasofu energy coupling function, the merging electric field Em, the magnitude of IMF component in the GSM y-z plane etc. as calculated from OMNI data at 1 AU. It is found that the storm-time changes in the upper thermospheric mass density have the best linear correlation with the Sym-H index in general, showing nearly zero time delay at low-latitudes and a little time ahead at high-latitudes for most cases. Unexpectedly, the magnitude of IMF component in the y-z plane, Byz, shows correlation with storm-time mass density changes better and closer than Akasofu function and even Em. And, the mass density changes lag behind Byz about 1-4 hours for most cases at low-latitudes. The correlations considered above are local time dependent, showing the lowest at dusk sectors. For the largest superstorm of November 2003, the changes in mass density are correlated very closely with Byz, Em, and Sym-H index, showing correlation coefficients averaged over all latitudes in noon sector as high as 0.93, 0.91 and 0.90 separately. The physical factors controlling the lag times between the mass density changes at mid-low-latitudes and the interplanetary parameter variations are also analyzed. The results in this study may pro-vide useful suggestions for establishing empirical model to predict storm-time changes in upper thermospheric mass density. This work is supported by NSFC (No. 40804049) and Doctoral Fund of Ministry of Education of China (No. 200804860012).

Hot and Cool Executive Functions in Children with Attention-Deficit/Hyperactivity Disorder and Comorbid Oppositional Defiant Disorder.

PubMed

Antonini, Tanya N; Becker, Stephen P; Tamm, Leanne; Epstein, Jeffery N

2015-09-01

While neuropsychological deficits in both "hot" and "cool" executive functions (EFs) have been documented among individuals with attention-deficit/hyperactivity disorder (ADHD), these EF deficits are not universal across all individuals with this diagnosis. One potential moderator of executive dysfunction may be the presence of comorbid oppositional defiant disorder (ODD). This study examined the association between "hot" and "cool" EFs and comorbid ODD in children with ADHD. Thirty-three children with ADHD and comorbid ODD (ADHD+ODD), 67 with ADHD without ODD (ADHD-ODD), and 30 typically developing controls participated. Children were 7-12 years of age. "Cool" EFs were assessed with a spatial span task and a card sorting test. "Hot" EFs were assessed using a delay discounting task and a gambling task. ADHD-ODD and ADHD+ODD groups performed more poorly on "cool" EF tasks than controls, but did not differ from each other. Furthermore, the number of ADHD symptoms, but not ODD symptoms, was associated with "cool" EF scores. The three groups did not differ on "hot" EF tasks and the number of ADHD or ODD symptoms was unrelated to "hot" EF scores. In sum, children with ADHD presented with "cool" EF deficits which appear to be unrelated to ODD comorbidity. However, "hot" EF deficits were not present among children with ADHD, irrespective of comorbid ODD status.

Urban form relationships with walk trip frequency and distance among youth.

PubMed

Frank, Lawrence; Kerr, Jacqueline; Chapman, Jim; Sallis, James

2007-01-01

To assess the relationship among objectively measured urban form variables, age, and walking in youth. Cross-sectional analyses of travel diary data mapped against urban form characteristics within a 1-km buffer of participant's place of residence. Setting. Youth in the Atlanta, Georgia region with selection stratified by income, household size, and residential density. A total of 3161 5- to 20-year-olds who completed 2-day travel diaries. Diaries of those under 15 years were completed by a parent or legal guardian. Walking distances were calculated from a 2-day travel diary. Residential density, intersection density, land use mix, and commercial and recreation space were assessed within a 1-km network distance around residences. Analysis. Logistic regression analyses were performed for each urban form variable by age groups controlling for the demographic variables. All variables were then entered simultaneously into an analysis of the whole sample. All five urban form variables tested were related to walking. Recreation space was the only variables associated with walking across the four different age groups. All the urban form variables were related to walking in the 12 to 15 years age cohort. For this group, the odds of walking were 3. 7 times greater for those in highest- versus lowest-density tertile and 2.6 times greater for those with at least one commercial and 2.5 times greater for those with at least one recreational destination within 1 km from home. In the analysis of the full sample, number of cars, recreation space, and residential density were most strongly related to walking. Access to recreation or open space was the most important urban form variable related to walking for all age groups. Children aged 12 to 15 years old may be particularly influenced by urban form.

Theoretical and experimental {alpha} decay half-lives of the heaviest odd-Z elements and general predictions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, H. F.; Royer, G.

Theoretical {alpha} decay half-lives of the heaviest odd-Z nuclei are calculated using the experimental Q{sub {alpha}} value. The barriers in the quasimolecular shape path are determined within a Generalized Liquid Drop Model (GLDM) and the WKB approximation is used. The results are compared with calculations using the Density-Dependent M3Y (DDM3Y) effective interaction and the Viola-Seaborg-Sobiczewski (VSS) formulas. The calculations provide consistent estimates for the half-lives of the {alpha} decay chains of these superheavy elements. The experimental data stand between the GLDM calculations and VSS ones in the most time. Predictions are provided for the {alpha} decay half-lives of other superheavymore » nuclei within the GLDM and VSS approaches using the recent extrapolated Q{sub {alpha}} of Audi, Wapstra, and Thibault [Nucl. Phys. A729, 337 (2003)], which may be used for future experimental assignment and identification.« less

Tillandsia stricta Sol (Bromeliaceae) leaves as monitors of airborne particulate matter-A comparative SEM methods evaluation: Unveiling an accurate and odd HP-SEM method.

PubMed

de Oliveira, Martha Lima; de Melo, Edésio José Tenório; Miguens, Flávio Costa

2016-09-01

Airborne particulate matter (PM) has been included among the most important air pollutants by governmental environment agencies and academy researchers. The use of terrestrial plants for monitoring PM has been widely accepted, particularly when it is coupled with SEM/EDS. Herein, Tillandsia stricta leaves were used as monitors of PM, focusing on a comparative evaluation of Environmental SEM (ESEM) and High-Pressure SEM (HPSEM). In addition, specimens air-dried at formaldehyde atmosphere (AD/FA) were introduced as an SEM procedure. Hydrated specimen observation by ESEM was the best way to get information from T. stricta leaves. If any artifacts were introduced by AD/FA, they were indiscernible from those caused by CPD. Leaf anatomy was always well preserved. PM density was determined on adaxial and abaxial leaf epidermis for each of the SEM proceedings. When compared with ESEM, particle extraction varied from 0 to 20% in air-dried leaves while 23-78% of particles deposited on leaves surfaces were extracted by CPD procedures. ESEM was obviously the best choice over other methods but morphological artifacts increased in function of operation time while HPSEM operation time was without limit. AD/FA avoided the shrinkage observed in the air-dried leaves and particle extraction was low when compared with CPD. Structural and particle density results suggest AD/FA as an important methodological approach to air pollution biomonitoring that can be widely used in all electron microscopy labs. Otherwise, previous PM assessments using terrestrial plants as biomonitors and performed by conventional SEM could have underestimated airborne particulate matter concentration. © 2016 Wiley Periodicals, Inc.

Score Estimating Equations from Embedded Likelihood Functions under Accelerated Failure Time Model

PubMed Central

NING, JING; QIN, JING; SHEN, YU

2014-01-01

SUMMARY The semiparametric accelerated failure time (AFT) model is one of the most popular models for analyzing time-to-event outcomes. One appealing feature of the AFT model is that the observed failure time data can be transformed to identically independent distributed random variables without covariate effects. We describe a class of estimating equations based on the score functions for the transformed data, which are derived from the full likelihood function under commonly used semiparametric models such as the proportional hazards or proportional odds model. The methods of estimating regression parameters under the AFT model can be applied to traditional right-censored survival data as well as more complex time-to-event data subject to length-biased sampling. We establish the asymptotic properties and evaluate the small sample performance of the proposed estimators. We illustrate the proposed methods through applications in two examples. PMID:25663727

Exploring variable patterns of density-dependent larval settlement among corals with distinct and shared functional traits

NASA Astrophysics Data System (ADS)

Doropoulos, Christopher; Gómez-Lemos, Luis A.; Babcock, Russell C.

2018-03-01

Coral settlement is a key process for the recovery and maintenance of coral reefs, yet interspecific variations in density-dependent settlement are unknown. Settlement of the submassive Goniastrea retiformis and corymbose Acropora digitifera and A. millepora was quantified at densities ranging from 1 to 50 larvae per 20 mL from 110 to 216 h following spawning. Settlement patterns were distinct for each species. Goniastrea settlement was rapid and increased linearly with time, whereas both Acropora spp. hardly settled until crustose coralline algae was provided. Both Goniastrea and A. digitifera showed positive density-dependent settlement, but the relationship was exponential for Goniastrea but linear for A. digitifera. Settlement was highest but density independent in A. millepora. Our results suggest that larval density can have significant effects on settler replenishment, and highlight variability in density-dependent settlement among corals with distinct functional traits as well as those with similar functional forms.

The environmental correlates of overall and neighborhood based recreational walking (a cross-sectional analysis of the RECORD Study).

PubMed

Chaix, Basile; Simon, Chantal; Charreire, Hélène; Thomas, Frédérique; Kestens, Yan; Karusisi, Noëlla; Vallée, Julie; Oppert, Jean-Michel; Weber, Christiane; Pannier, Bruno

2014-02-21

Preliminary evidence suggests that recreational walking has different environmental determinants than utilitarian walking. However, previous studies are limited in their assessment of environmental exposures and recreational walking and in the applied modeling strategies. Accounting for individual sociodemographic profiles and weather over the walking assessment period, the study examined whether numerous street network-based neighborhood characteristics related to the sociodemographic, physical, service, social-interactional, and symbolic environments were associated with overall recreational walking and recreational walking in one's residential neighborhood and could explain their spatial distribution. Based on the RECORD Cohort Study (Paris region, France, n=7105, 2007-2008 data), multilevel-spatial regression analyses were conducted to investigate environmental factors associated with recreational walking (evaluated by questionnaire at baseline). A risk score approach was applied to quantify the overall disparities in recreational walking that were predicted by the environmental determinants. Sixty-nine percent of the participants reported recreational walking over the past 7 days. Their mean reported recreational walking time was 3h 31mn. After individual-level adjustment, a higher neighborhood education, a higher density of destinations, green and open spaces of quality, and the absence of exposure to air traffic were associated with higher odds of recreational walking and/or a higher recreational walking time in one's residential neighborhood. As the overall disparities that were predicted by these environmental factors, the odds of reporting recreational walking and the odds of a higher recreational walking time in one's neighborhood were, respectively, 1.59 [95% confidence interval (CI): 1.56, 1.62] times and 1.81 (95% CI: 1.73, 1.87) times higher in the most vs. the least supportive environments (based on the quartiles). Providing green/open spaces of quality, building communities with services accessible from the residence, and addressing environmental nuisances such as those related to air traffic may foster recreational walking in one's environment.

The environmental correlates of overall and neighborhood based recreational walking (a cross-sectional analysis of the RECORD Study)

PubMed Central

2014-01-01

Background Preliminary evidence suggests that recreational walking has different environmental determinants than utilitarian walking. However, previous studies are limited in their assessment of environmental exposures and recreational walking and in the applied modeling strategies. Accounting for individual sociodemographic profiles and weather over the walking assessment period, the study examined whether numerous street network-based neighborhood characteristics related to the sociodemographic, physical, service, social-interactional, and symbolic environments were associated with overall recreational walking and recreational walking in one’s residential neighborhood and could explain their spatial distribution. Methods Based on the RECORD Cohort Study (Paris region, France, n = 7105, 2007–2008 data), multilevel-spatial regression analyses were conducted to investigate environmental factors associated with recreational walking (evaluated by questionnaire at baseline). A risk score approach was applied to quantify the overall disparities in recreational walking that were predicted by the environmental determinants. Results Sixty-nine percent of the participants reported recreational walking over the past 7 days. Their mean reported recreational walking time was 3h31mn. After individual-level adjustment, a higher neighborhood education, a higher density of destinations, green and open spaces of quality, and the absence of exposure to air traffic were associated with higher odds of recreational walking and/or a higher recreational walking time in one’s residential neighborhood. As the overall disparities that were predicted by these environmental factors, the odds of reporting recreational walking and the odds of a higher recreational walking time in one’s neighborhood were, respectively, 1.59 [95% confidence interval (CI): 1.56, 1.62] times and 1.81 (95% CI: 1.73, 1.87) times higher in the most vs. the least supportive environments (based on the quartiles). Conclusions Providing green/open spaces of quality, building communities with services accessible from the residence, and addressing environmental nuisances such as those related to air traffic may foster recreational walking in one’s environment. PMID:24555820

Differences in ecological structure, function, and native species abundance between native and invaded Hawaiian streams.

PubMed

Holitzki, Tara M; MacKenzie, Richard A; Wiegner, Tracy N; McDermid, Karla J

2013-09-01

Poeciliids, one of the most invasive species worldwide, are found on almost every continent and have been identified as an "invasive species of concern" in the United States, New Zealand, and Australia. Despite their global prevalence, few studies have quantified their impacts on tropical stream ecosystem structure, function, and biodiversity. Utilizing Hawaiian streams as model ecosystems, we documented how ecological structure, function, and native species abundance differed between poeciliid-free and poeciliid-invaded tropical streams. Stream nutrient yields, benthic biofilm biomass, densities of macroinvertebrates and fish, and community structures of benthic algae, macroinvertebrates, and fish were compared between streams with and without established poeciliid populations on the island of Hawai'i, Hawaii, USA. Sum nitrate (sigmaNO3(-) = NO3(-) + NO2(-)), total nitrogen, and total organic carbon yields were eight times, six times, and five times higher, respectively, in poeciliid streams than in poeciliid-free streams. Benthic biofilm ash-free dry mass was 1.5x higher in poeciliid streams than in poeciliid-free streams. Percentage contributions of chironomids and hydroptilid caddisflies to macroinvertebrate densities were lower in poeciliid streams compared to poeciliid-free streams, while percentage contributions of Cheumatopsyche analis caddisflies, Dugesia sp. flatworms, and oligochaetes were higher. Additionally, mean densities of native gobies were two times lower in poeciliid streams than in poeciliid-free ones, with poeciliid densities being approximately eight times higher than native fish densities. Our results, coupled with the wide distribution of invasive poeciliids across Hawaii and elsewhere in the tropics, suggest that poeciliids may negatively impact the ecosystem structure, function, and native species abundance of tropical streams they invade. This underscores the need for increased public awareness to prevent future introductions and for developing and implementing effective eradication and restoration strategies.

Nonparametric model validations for hidden Markov models with applications in financial econometrics

PubMed Central

Zhao, Zhibiao

2011-01-01

We address the nonparametric model validation problem for hidden Markov models with partially observable variables and hidden states. We achieve this goal by constructing a nonparametric simultaneous confidence envelope for transition density function of the observable variables and checking whether the parametric density estimate is contained within such an envelope. Our specification test procedure is motivated by a functional connection between the transition density of the observable variables and the Markov transition kernel of the hidden states. Our approach is applicable for continuous time diffusion models, stochastic volatility models, nonlinear time series models, and models with market microstructure noise. PMID:21750601

Use of a priori statistics to minimize acquisition time for RFI immune spread spectrum systems

NASA Technical Reports Server (NTRS)

Holmes, J. K.; Woo, K. T.

1978-01-01

The optimum acquisition sweep strategy was determined for a PN code despreader when the a priori probability density function was not uniform. A psuedo noise spread spectrum system was considered which could be utilized in the DSN to combat radio frequency interference. In a sample case, when the a priori probability density function was Gaussian, the acquisition time was reduced by about 41% compared to a uniform sweep approach.

Time Dependent Density Functional Theory Calculations of Large Compact PAH Cations: Implications for the Diffuse Interstellar Bands

NASA Technical Reports Server (NTRS)

Weisman, Jennifer L.; Lee, Timothy J.; Salama, Farid; Gordon-Head, Martin; Kwak, Dochan (Technical Monitor)

2002-01-01

We investigate the electronic absorption spectra of several maximally pericondensed polycyclic aromatic hydrocarbon radical cations with time dependent density functional theory calculations. We find interesting trends in the vertical excitation energies and oscillator strengths for this series containing pyrene through circumcoronene, the largest species containing more than 50 carbon atoms. We discuss the implications of these new results for the size and structure distribution of the diffuse interstellar band carriers.

A very efficient approach to compute the first-passage probability density function in a time-changed Brownian model: Applications in finance

NASA Astrophysics Data System (ADS)

Ballestra, Luca Vincenzo; Pacelli, Graziella; Radi, Davide

2016-12-01

We propose a numerical method to compute the first-passage probability density function in a time-changed Brownian model. In particular, we derive an integral representation of such a density function in which the integrand functions must be obtained solving a system of Volterra equations of the first kind. In addition, we develop an ad-hoc numerical procedure to regularize and solve this system of integral equations. The proposed method is tested on three application problems of interest in mathematical finance, namely the calculation of the survival probability of an indebted firm, the pricing of a single-knock-out put option and the pricing of a double-knock-out put option. The results obtained reveal that the novel approach is extremely accurate and fast, and performs significantly better than the finite difference method.

Implementation of Two-Component Time-Dependent Density Functional Theory in TURBOMOLE.

PubMed

Kühn, Michael; Weigend, Florian

2013-12-10

We report the efficient implementation of a two-component time-dependent density functional theory proposed by Wang et al. (Wang, F.; Ziegler, T.; van Lenthe, E.; van Gisbergen, S.; Baerends, E. J. J. Chem. Phys. 2005, 122, 204103) that accounts for spin-orbit effects on excitations of closed-shell systems by employing a noncollinear exchange-correlation kernel. In contrast to the aforementioned implementation, our method is based on two-component effective core potentials as well as Gaussian-type basis functions. It is implemented in the TURBOMOLE program suite for functionals of the local density approximation and the generalized gradient approximation. Accuracy is assessed by comparison of two-component vertical excitation energies of heavy atoms and ions (Cd, Hg, Au(+)) and small molecules (I2, TlH) to other two- and four-component approaches. Efficiency is demonstrated by calculating the electronic spectrum of Au20.

Learning the dynamics of objects by optimal functional interpolation.

PubMed

Ahn, Jong-Hoon; Kim, In Young

2012-09-01

Many areas of science and engineering rely on functional data and their numerical analysis. The need to analyze time-varying functional data raises the general problem of interpolation, that is, how to learn a smooth time evolution from a finite number of observations. Here, we introduce optimal functional interpolation (OFI), a numerical algorithm that interpolates functional data over time. Unlike the usual interpolation or learning algorithms, the OFI algorithm obeys the continuity equation, which describes the transport of some types of conserved quantities, and its implementation shows smooth, continuous flows of quantities. Without the need to take into account equations of motion such as the Navier-Stokes equation or the diffusion equation, OFI is capable of learning the dynamics of objects such as those represented by mass, image intensity, particle concentration, heat, spectral density, and probability density.

Odd–even structural sensitivity on dynamics in network-forming ionic liquids

DOE PAGES

Yang, Ke; Cai, Zhikun; Tyagi, Madhusudan; ...

2016-04-13

Understanding structural sensitivity on properties of materials is an important step toward the rational design of materials. As a compelling case of sensitive structure-property relationship, an odd-even effect refers to the alternating trend of physical or chemical properties on odd/even number of repeating structural units. In crystalline or semi-crystalline materials, such odd-even variations of macroscopic properties emerge as manifestations of differences in the periodic packing patterns of molecules. Therefore, due to the lack of long-range order, such odd-even phenomenon is not expected in liquids. Herein, we report the discovery of a remarkable odd-even effect of the dynamical properties in themore » liquid phase, which challenges the traditional periodic packing explanations. In a class of network-forming ionic liquid (NIL), using incoherent quasi-elastic neutron scattering measurements, we measured the dynamical properties including the diffusion coefficient and the rotational relaxation time. These dynamical properties showed pronounced alternating trends with increased number of methylene (–CH 2– ) groups in the backbone. Meanwhile, the structure factor S(Q) showed no long-range periodic packing of molecules, while the pair distribution function g(r) revealed subtle differences in the local molecular morphology. As a result, the observed dynamical odd-even phenomenon in liquids showed that profound dynamical changes originate from subtle local structural differences.« less

Absorption Spectra of Fe, Mn, and Mg Water Complexes Calculated Using Density Functional Theory

DTIC Science & Technology

2013-08-20

Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--13-9479 Absorption Spectra of Fe, Mn, and Mg Water Complexes Calculated Using ...ABSTRACT c. THIS PAGE 18. NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Absorption Spectra of Fe, Mn, and Mg Water Complexes Calculated Using Density...structure associated with Fe, Mn, and Mg water complexes using time-dependent density functional theory (TD-DFT). Calculation of excited state resonance

Perceived family functioning and friendship quality: cross-sectional associations with physical activity and sedentary behaviours.

PubMed

Atkin, Andrew J; Corder, Kirsten; Goodyer, Ian; Bamber, Diane; Ekelund, Ulf; Brage, Soren; Dunn, Valerie; van Sluijs, Esther M F

2015-02-21

This study examined the association of adolescent-reported family functioning and friendship quality with objectively-measured moderate to vigorous physical activity (MVPA), sedentary time, and self-reported sedentary behaviours. Data are from the ROOTS study. MVPA and sedentary time were assessed using combined movement and heart rate sensing. Time spent TV viewing, using the internet, playing video games, doing homework and reading for pleasure was self-reported. Data on objectively-measured and self-reported outcomes for weekdays was available for 738 (age 14.5y, 55.7% female) and 800 (56.3% female) participants, respectively. Adolescents perceived family functioning and friendship quality (Two subscales: 'Good friendship qualities', 'Friendship difficulties') was assessed by questionnaire. Analyses were conducted using multi-level linear or logistic regression. Adolescents reporting better family functioning accumulated more MVPA on weekdays (beta; 95% confidence interval: 0.57; 0.17,0.98). Higher scores on the good friendship qualities subscale was associated with greater MVPA throughout the week (weekdays: 1.13; 0.62,1.65, weekend: 0.56; 0.09,1.02) and lower sedentary time on weekdays (-10.34; -17.03,-3.66). Boys from better functioning families were less likely to report playing video games at the weekend (OR; 95% confidence interval: 0.73; 0.57,0.93) or reading for pleasure (weekday: 0.73; 0.56,0.96 weekend: 0.75; 0.58,0.96). Boys who attained higher scores on the good friendship qualities scale were less likely to play video games at the weekend (0.61; 0.44,0.86) or report high homework on weekdays (0.54; 0.31,0.94). A higher score for good friendship qualities was associated with lower odds of girls playing video games during the week (0.76; 0.58,1.00) or reading for pleasure at the weekend (0.61; 0.42,0.88). Girls that reported fewer friendship difficulties had lower odds of high TV viewing (0.76; 0.62,0.93) or playing video games (0.71; 0.52,0.97) at the weekend, and lower odds of reading for pleasure (0.63; 0.49,0.81) or reporting high homework on weekdays (0.70; 0.52,0.95). Family functioning and friendship quality exhibit a complex pattern of association with physical activity and sedentary behaviour that varies by sex and day of the week. Findings highlight the potential value of targeting interpersonal aspects of the family and friendships as an adjunct to behaviour change interventions.

A spatially explicit capture-recapture estimator for single-catch traps.

PubMed

Distiller, Greg; Borchers, David L

2015-11-01

Single-catch traps are frequently used in live-trapping studies of small mammals. Thus far, a likelihood for single-catch traps has proven elusive and usually the likelihood for multicatch traps is used for spatially explicit capture-recapture (SECR) analyses of such data. Previous work found the multicatch likelihood to provide a robust estimator of average density. We build on a recently developed continuous-time model for SECR to derive a likelihood for single-catch traps. We use this to develop an estimator based on observed capture times and compare its performance by simulation to that of the multicatch estimator for various scenarios with nonconstant density surfaces. While the multicatch estimator is found to be a surprisingly robust estimator of average density, its performance deteriorates with high trap saturation and increasing density gradients. Moreover, it is found to be a poor estimator of the height of the detection function. By contrast, the single-catch estimators of density, distribution, and detection function parameters are found to be unbiased or nearly unbiased in all scenarios considered. This gain comes at the cost of higher variance. If there is no interest in interpreting the detection function parameters themselves, and if density is expected to be fairly constant over the survey region, then the multicatch estimator performs well with single-catch traps. However if accurate estimation of the detection function is of interest, or if density is expected to vary substantially in space, then there is merit in using the single-catch estimator when trap saturation is above about 60%. The estimator's performance is improved if care is taken to place traps so as to span the range of variables that affect animal distribution. As a single-catch likelihood with unknown capture times remains intractable for now, researchers using single-catch traps should aim to incorporate timing devices with their traps.

Relationships among alcohol outlet density, alcohol use, and intimate partner violence victimization among young women in the United States.

PubMed

Waller, Martha W; Iritani, Bonita J; Christ, Sharon L; Clark, Heddy Kovach; Moracco, Kathryn E; Halpern, Carolyn Tucker; Flewelling, Robert L

2012-07-01

Greater access to alcohol has been widely found to be associated with many negative outcomes including violence perpetration. This study examines the relationship between alcohol outlet density, alcohol use, and intimate partner violence (IPV) victimization among young women in the United States. A direct association between alcohol outlet density in one's neighborhood and the likelihood of IPV victimization was examined. Data were from Wave III of the National Longitudinal Study of Adolescent Health (Add Health), which followed a nationally representative sample of adolescents into adulthood. Participants were young adult females age 18 to 26 at Wave III. Of the 4,571 female respondents who reported a current heterosexual relationship and had IPV data, 13.2% reported having been the victim of physical violence only and 6.5% experienced sexual only or physical and sexual violence in the relationship during the past year. In the regression models tested, there was no significant direct association between neighborhood alcohol outlet density and IPV victimization nor was there an association between outlet density and drinking behaviors, thus eliminating the possibility of an indirect association. Results of fully adjusted models indicate females who drank heavily, whether infrequently or frequently, were at significant risk for experiencing sexual only IPV or sexual and physical IPV. Asians and Native Americans were at significantly greater odds of experiencing sexual only or sexual and physical IPV compared with non-Hispanic Whites, while non-Hispanic Blacks were at significantly greater odds for physical only IPV. We conclude that a continuous measure of alcohol outlet density was not associated with IPV in models controlling for individual and other neighborhood characteristics. Young women who drink heavily, whether infrequently or frequently, have greater odds of experiencing sexual only or sexual and physical compared to abstainers. Similar to previous study findings, young women living with or married to their partner were at far greater risk of experiencing physical only and/or sexual only or sexual and physical IPV. The study adds to the growing body of literature that examines how community characteristics such as outlet density influence the likelihood of IPV.

The Impact of Alcohol Outlet Density on the Geographic Clustering of Underage Drinking Behaviors within Census Tracts

PubMed Central

Reboussin, Beth A.; Song, Eun-Young; Wolfson, Mark

2011-01-01

Background The regulation of alcohol outlet density has been considered as a potential means of reducing alcohol consumption and related harms among underage youth. Whereas prior studies have examined whether alcohol outlet density was associated with an individual’s alcohol consumption and related harms, this study examines whether it is related to the co-occurrence, or clustering, of these behaviors within geographic areas, specifically census tracts. Methods The Enforcing Underage Drinking Laws Randomized Community Trial provided cross-sectional telephone survey data in 2006 and 2007 from 10,754 youth aged 14–20 from 5 states residing in 1556 census tracts. The alternating logistic regression approach was used to estimate pairwise odds ratios between responses from youth residing in the same census tract and to model them as a function of alcohol outlet density. Results Riding with a drinking driver, making an alcohol purchase attempt and making a successful alcohol purchase attempt clustered significantly within census tracts with the highest off-premise alcohol outlet density while frequent drinking clustered within census tracts with the greatest on-premise density. Driving after drinking and experiencing non-violent alcohol-related consequences clustered marginally within census tracts with the greatest on-premise and off-premise alcohol outlet density, respectively. Conclusions Although youth primarily receive alcohol from social sources, commercial alcohol access is geographically concentrated within census tracts with the greatest off-premise outlet density. A potentially greater concern is the clustering of more frequent drinking and drinking and driving within census tracts with the greatest on-premise outlet density which may necessitate alternative census tract level initiatives to reduce these potentially harmful behaviors. PMID:21463343

The influences of delay time on the stability of a market model with stochastic volatility

NASA Astrophysics Data System (ADS)

Li, Jiang-Cheng; Mei, Dong-Cheng

2013-02-01

The effects of the delay time on the stability of a market model are investigated, by using a modified Heston model with a cubic nonlinearity and cross-correlated noise sources. These results indicate that: (i) There is an optimal delay time τo which maximally enhances the stability of the stock price under strong demand elasticity of stock price, and maximally reduces the stability of the stock price under weak demand elasticity of stock price; (ii) The cross correlation coefficient of noises and the delay time play an opposite role on the stability for the case of the delay time <τo and the same role for the case of the delay time >τo. Moreover, the probability density function of the escape time of stock price returns, the probability density function of the returns and the correlation function of the returns are compared with other literatures.

Association Between Executive Function and Problematic Adolescent Driving.

PubMed

Pope, Caitlin N; Ross, Lesley A; Stavrinos, Despina

Motor vehicle collisions (MVCs) are one of the leading causes of injury and death for adolescents. Driving is a complex activity that is highly reliant on executive function (EF) to safely navigate through the environment. Little research has examined the efficacy of using self-reported EF measures for assessing adolescent driving risk. This study examined the Behavior Rating Inventory of Executive Function (BRIEF) questionnaire and performance-based EF tasks as potential predictors of problematic driving outcomes in adolescents. Forty-six adolescent drivers completed the (1) BRIEF, (2) Trail Making Test, (3) Backwards Digit Span, and (4) self-report on 3 problematic driving outcomes: the number of times of having been pulled over by a police officer, the number of tickets issued, and the number of MVCs. Greater self-reported difficulty with planning and organization was associated with greater odds of having a MVC, whereas inhibition difficulties were associated with greater odds of receiving a ticket. Greater self-reported difficulty across multiple BRIEF subscales was associated with greater odds of being pulled over. Overall findings indicated that the BRIEF, an ecological measure of EF, showed significant association with self-reported problematic driving outcomes in adolescents. No relationship was found between performance-based EF measures and self-reported driving outcomes. The BRIEF could offer unique and quick insight into problematic driving behavior and potentially be an indicator of driving risk in adolescent drivers during clinical evaluations.

Cotton Dust Exposure and Resulting Respiratory Disorders Among Home-Based Garment Workers.

PubMed

Silpasuwan, Pimpan; Prayomyong, Somchit; Sujitrat, Dusit; Suwan-Ampai, Plernpit

2016-03-01

Cotton dust exposures and resulting respiratory disorders among Thai home-based garment workers in Bangkok were explored. Structured interviews focused on occupational health assessments of respiratory disorders; workflow process observations, lung function screening tests, and garment dust density assessments were used to gather data. Results revealed that garment workers in this study had worked in home-based tailoring an average of 14.88 years; 88.5% reported average health status, only 2.6% currently smoked cigarettes, and 8.6% had impaired lung function. The prevalence of respiratory disorders in this occupational group was 25%. Significant respiratory tract signs and symptoms were associated with lung function capacity (odds ratio [OR] = 52.15, 95% confidence interval [CI] = [6.49, 419.60]). Long work hours and few preventive behaviors were significantly associated with respiratory disorders (OR = 2.89 and OR = 10.183, respectively). Improving working conditions at home and minimizing fabric dust exposure among garment workers are recommended. © 2015 The Author(s).

Predicting fluctuations-caused regime shifts in a time delayed dynamics of an invading species

NASA Astrophysics Data System (ADS)

Xie, Qingshuang; Wang, Tonghuan; Zeng, Chunhua; Dong, Xiaohui; Guan, Lin

2018-03-01

In this paper, we investigate early warning signals (EWS) of regime shifts in a density-dependent invading population model with time delay, in which the population density is assumed to be disturbed by intrinsic and extrinsic fluctuations. It is shown that the time delay and noises can cause the regime shifts between low and high population density states. The regime shift time (RST) as a function of noise intensity exhibits a maximum, which identifies the signature of the noise-enhanced stability of the low density state, while the time delay weakens the stability of the low density state. Applying the Kramers time technique, we also discuss the intersection point of the RST between low and high population density states, i.e., a critical point in the RST is found. Therefore, the critical point may give an EWS of regime shifts from one alternative state to another one for the changes in the noise parameters and time delay.

Role of neutrons and protons in entropy, spin cut off parameters, and moments of inertia

NASA Astrophysics Data System (ADS)

Razavi, R.

2013-07-01

The nuclear level densities, spin cut off parameters, and entropies have been extracted in 116-119Sn and 162,163Dy nuclei using superconducting theory, which includes nuclear pairing interaction. The results agree well with the recent data obtained from experimental level densities by the Oslo group for these nuclei. Also, the entropy excess ratio proposed by Razavi [R. Razavi, A.N. Behkami, S. Mohammadi, and M. Gholami, Phys. Rev. CPRVCAN0556-281310.1103/PhysRevC.86.047303 86, 047303 (2012)] for a proton and neutron as a function of nuclear temperature have been evaluated and are compared with the spin cut off excess ratio. The role of the neutron (proton) system is well determined by the entropy excess ratio as well as the spin cut off excess ratio. The moment of inertia for even-odd and even-even nuclei are also compared. The moment of inertia carried by a single hole is smaller than the single particle moment of inertia.

Acculturative Stress, Perceived Discrimination, and Vulnerability to Suicide Attempts among Emerging Adults

PubMed Central

Gomez, Judelysse; Miranda, Regina; Polanco, Lillian

2018-01-01

Cultural factors are often neglected in studies of suicidal behavior among emerging adults. The present study examined acculturative stress and perceived discrimination as statistical predictors of a suicide attempt history among an ethnically diverse sample of 969 emerging adults, ages 18–25 (M = 18.8). Females made up 68% of the sample, and the racial/ethnic composition included Asian, Latino, Black, and White (U.S.-born and non-U.S.-born) individuals. There were no statistically significant racial/ethnic differences in endorsement of a suicide attempt history, with an overall rate of 8% in the sample. Asians participants reported higher acculturative stress than all other racial/ethnic groups, while both Asian and Black participants reported having experienced more discrimination in the previous year, compared to other groups. Logistic regression analyses suggested that familial acculturative stress was associated with 2 times higher odds of endorsing a past suicide attempt, overall. More specifically, it was associated with over 2 times higher odds among Asian participants, over 4 times higher odds among Black participants, and over 3 times higher odds among non-U.S.-born White participants, while social acculturative stress was associated with over 3 times higher odds of endorsing a past suicide attempt among Latino participants. Environmental acculturative stress was associated with decreased odds of endorsing a suicide attempt history, overall, but not when examined separately by racial/ethnic group. Perceived discrimination was associated with over 5 times higher odds of a suicide attempt, overall, and specifically was associated with over 3 times higher odds among Latino participants and over 10 times higher odds among White, U.S.-born participants. These findings suggest the importance of addressing culturally-related variables in treatment with emerging adults of racially/ethnically diverse backgrounds to reduce risk for suicidal behavior. PMID:21717234

Acculturative stress, perceived discrimination, and vulnerability to suicide attempts among emerging adults.

PubMed

Gomez, Judelysse; Miranda, Regina; Polanco, Lillian

2011-11-01

Cultural factors are often neglected in studies of suicidal behavior among emerging adults. The present study examined acculturative stress and perceived discrimination as statistical predictors of a suicide attempt history among an ethnically diverse sample of 969 emerging adults, ages 18-25 (M = 18.8). Females made up 68% of the sample, and the racial/ethnic composition included Asian, Latino, Black, and White (US-born and non-US-born) individuals. There were no statistically significant racial/ethnic differences in endorsement of a suicide attempt history, with an overall rate of 8% in the sample. Asian participants reported higher acculturative stress than all other racial/ethnic groups, while both Asian and Black participants reported having experienced more discrimination in the previous year, compared to other groups. Logistic regression analyses suggested that familial acculturative stress was associated with 2 times higher odds of endorsing a past suicide attempt, overall. More specifically, it was associated with over 2 times higher odds among Asian participants, over 4 times higher odds among Black participants, and over 3 times higher odds among non-US-born White participants, while social acculturative stress was associated with over 3 times higher odds of endorsing a past suicide attempt among Latino participants. Environmental acculturative stress was associated with decreased odds of endorsing a suicide attempt history, overall, but not when examined separately by racial/ethnic group. Perceived discrimination was associated with over 5 times higher odds of a suicide attempt, overall, and specifically was associated with over 3 times higher odds among Latino participants and over 10 times higher odds among White, US-born participants. These findings suggest the importance of addressing culturally-related variables in treatment with emerging adults of racially/ethnically diverse backgrounds to reduce risk for suicidal behavior.

Electron-Ion Dynamics with Time-Dependent Density Functional Theory: Towards Predictive Solar Cell Modeling: Final Technical Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maitra, Neepa

2016-07-14

This project investigates the accuracy of currently-used functionals in time-dependent density functional theory, which is today routinely used to predict and design materials and computationally model processes in solar energy conversion. The rigorously-based electron-ion dynamics method developed here sheds light on traditional methods and overcomes challenges those methods have. The fundamental research undertaken here is important for building reliable and practical methods for materials discovery. The ultimate goal is to use these tools for the computational design of new materials for solar cell devices of high efficiency.

A Systematic Review and Meta-analysis of Neuroimaging in Oppositional Defiant Disorder (ODD) and Conduct Disorder (CD) Taking Attention-Deficit Hyperactivity Disorder (ADHD) Into Account.

PubMed

Noordermeer, Siri D S; Luman, Marjolein; Oosterlaan, Jaap

2016-03-01

Oppositional defiant disorder (ODD) and conduct disorder (CD) are common behavioural disorders in childhood and adolescence and are associated with brain abnormalities. This systematic review and meta-analysis investigates structural (sMRI) and functional MRI (fMRI) findings in individuals with ODD/CD with and without attention-deficit hyperactivity disorder (ADHD). Online databases were searched for controlled studies, resulting in 12 sMRI and 17 fMRI studies. In line with current models on ODD/CD, studies were classified in hot and cool executive functioning (EF). Both the meta-analytic and narrative reviews showed evidence of smaller brain structures and lower brain activity in individuals with ODD/CD in mainly hot EF-related areas: bilateral amygdala, bilateral insula, right striatum, left medial/superior frontal gyrus, and left precuneus. Evidence was present in both structural and functional studies, and irrespective of the presence of ADHD comorbidity. There is strong evidence that abnormalities in the amygdala are specific for ODD/CD as compared to ADHD, and correlational studies further support the association between abnormalities in the amygdala and ODD/CD symptoms. Besides the left precuneus, there was no evidence for abnormalities in typical cool EF related structures, such as the cerebellum and dorsolateral prefrontal cortex. Resulting areas are associated with emotion-processing, error-monitoring, problem-solving and self-control; areas associated with neurocognitive and behavioural deficits implicated in ODD/CD. Our findings confirm the involvement of hot, and to a smaller extent cool, EF associated brain areas in ODD/CD, and support an integrated model for ODD/CD (e.g. Blair, Development and Psychopathology, 17(3), 865-891, 2005).

Statistical properties of a filtered Poisson process with additive random noise: distributions, correlations and moment estimation

NASA Astrophysics Data System (ADS)

Theodorsen, A.; E Garcia, O.; Rypdal, M.

2017-05-01

Filtered Poisson processes are often used as reference models for intermittent fluctuations in physical systems. Such a process is here extended by adding a noise term, either as a purely additive term to the process or as a dynamical term in a stochastic differential equation. The lowest order moments, probability density function, auto-correlation function and power spectral density are derived and used to identify and compare the effects of the two different noise terms. Monte-Carlo studies of synthetic time series are used to investigate the accuracy of model parameter estimation and to identify methods for distinguishing the noise types. It is shown that the probability density function and the three lowest order moments provide accurate estimations of the model parameters, but are unable to separate the noise types. The auto-correlation function and the power spectral density also provide methods for estimating the model parameters, as well as being capable of identifying the noise type. The number of times the signal crosses a prescribed threshold level in the positive direction also promises to be able to differentiate the noise type.

Many-body perturbation theory using the density-functional concept: beyond the GW approximation.

PubMed

Bruneval, Fabien; Sottile, Francesco; Olevano, Valerio; Del Sole, Rodolfo; Reining, Lucia

2005-05-13

We propose an alternative formulation of many-body perturbation theory that uses the density-functional concept. Instead of the usual four-point integral equation for the polarizability, we obtain a two-point one, which leads to excellent optical absorption and energy-loss spectra. The corresponding three-point vertex function and self-energy are then simply calculated via an integration, for any level of approximation. Moreover, we show the direct impact of this formulation on the time-dependent density-functional theory. Numerical results for the band gap of bulk silicon and solid argon illustrate corrections beyond the GW approximation for the self-energy.

Tobacco outlet density near home and school: Associations with smoking and norms among US teens

PubMed Central

Schleicher, Nina C.; Johnson, Trent O.; Fortmann, Stephen P.; Henriksen, Lisa

2016-01-01

This study examined whether living or going to school in neighborhoods with higher tobacco outlet density is associated with higher odds of cigarette smoking among teens, and with perceptions of greater smoking prevalence and peer approval. Using an Internet panel that is representative of US households, we matched data from teen-parent pairs (n=2,771, surveyed June 2011– December 2012) with environmental data about home and school neighborhoods. Density was measured as the number of tobacco outlets per square mile for a ½-mile roadway service area around each participant’s home and school. Logistic regressions tested relationships between tobacco outlet density near home and schools with ever smoking. Linear regressions tested relationships between density, perceived prevalence and peer approval. Models were adjusted for teen, parent/household and neighborhood characteristics. In total, 41.0% of US teens (ages 13–16) lived within ½ mile of a tobacco outlet, and 44.4% attended school within 1,000 feet of a tobacco outlet. Higher tobacco outlet density near home was associated with higher odds of ever smoking, although the relationship was small, OR=1.01, 95% CI (1.00,1.02). Higher tobacco outlet density near home was also associated with perceptions that more adults smoked, coef.=0.09, 95% CI (0.01,0.17). Higher tobacco outlet density near schools was not associated with any outcomes. Living in neighborhoods with higher tobacco outlet density may contribute to teen smoking by increasing access to tobacco products and by cultivating perceptions that smoking is more prevalent. Policy interventions to restrict tobacco outlet density should not be limited to school environments. PMID:27569829

Tobacco outlet density near home and school: Associations with smoking and norms among US teens.

PubMed

Schleicher, Nina C; Johnson, Trent O; Fortmann, Stephen P; Henriksen, Lisa

2016-10-01

This study examined whether living or going to school in neighborhoods with higher tobacco outlet density is associated with higher odds of cigarette smoking among teens, and with perceptions of greater smoking prevalence and peer approval. Using an Internet panel that is representative of US households, we matched data from teen-parent pairs (n=2771, surveyed June 2011-December 2012) with environmental data about home and school neighborhoods. Density was measured as the number of tobacco outlets per square mile for a ½-mile roadway service area around each participant's home and school. Logistic regressions tested relationships between tobacco outlet density near home and schools with ever smoking. Linear regressions tested relationships between density, perceived prevalence and peer approval. Models were adjusted for teen, parent/household and neighborhood characteristics. In total, 41.0% of US teens (ages 13-16) lived within ½ mile of a tobacco outlet, and 44.4% attended school within 1000ft of a tobacco outlet. Higher tobacco outlet density near home was associated with higher odds of ever smoking, although the relationship was small, OR=1.01, 95% CI (1.00, 1.02). Higher tobacco outlet density near home was also associated with perceptions that more adults smoked, coef.=0.09, 95% CI (0.01, 0.17). Higher tobacco outlet density near schools was not associated with any outcomes. Living in neighborhoods with higher tobacco outlet density may contribute to teen smoking by increasing access to tobacco products and by cultivating perceptions that smoking is more prevalent. Policy interventions to restrict tobacco outlet density should not be limited to school environments. Copyright © 2016 Elsevier Inc. All rights reserved.

Hydrodynamic correlation functions of hard-sphere fluids at short times

NASA Astrophysics Data System (ADS)

Leegwater, Jan A.; van Beijeren, Henk

1989-11-01

The short-time behavior of the coherent intermediate scattering function for a fluid of hard-sphere particles is calculated exactly through order t 4, and the other hydrodynamic correlation functions are calculated exactly through order t 2. It is shown that for all of the correlation functions considered the Enskog theory gives a fair approximation. Also, the initial time behavior of various Green-Kubo integrands is studied. For the shear-viscosity integrand it is found that at density nσ3=0.837 the prediction of the Enskog theory is 32% too low. The initial value of the bulk viscosity integrand is nonzero, in contrast to the Enskog result. The initial value of the thermal conductivity integrand at high densities is predicted well by Enskog theory.

Twenty-four years after theYellowstone Fires: Are postfire lodgepole pine stands converging in structure and function?

PubMed

Turner, Monica G; Whitby, Timothy G; Tinker, Daniel B; Romme, William H

2016-05-01

Disturbance and succession have long been of interest in ecology, but how landscape patterns of ecosystem structure and function evolve following large disturbances is poorly understood. After nearly 25 years, lodgepole pine (Pinus contorta var. latifolia) forests that regenerated after the 1988 Yellowstone Fires (Wyoming, USA) offer a prime opportunity to track the fate of disturbance-created heterogeneity in stand structure and function in a wilderness setting. In 2012, we resampled 72 permanent plots to ask (1) How have postfire stand structure and function changed between 11 and 24 yr postfire, and what variables explain these patterns and changes? (2) How has landscape-level (among-stand) variability in postfire stand structure and function changed between 11 and 24 yr postfire? We expected to see evidence of convergence beginning to emerge, but also that initial postfire stem density would still determine trajectories of biomass accumulation. After 24 yr, postfire lodgepole pine density remained very high (mean = 21,738 stems/ha, range = 0-344,067 stems/ha). Stem density increased in most plots between 11 and 24 yr postfire, but declined sharply where 11-yr-postfire stem density was > 72,000 stems/ha. Stems were small in high-density stands, but stand-level lodgepole pine leaf area, foliage biomass, and live aboveground biomass increased over time and with increasing stem density. After 24 yr, mean annual lodgepole pine aboveground net primary production (ANPP) was high (mean = 5 Mg · ha⁻¹ · yr⁻¹, range = 0-16.5 Mg · ha⁻¹ · yr⁻¹). Among stands, lodgepole pine ANPP increased with stem density, which explained 69% of the variation; another 8% of the variation was explained by environmental covariates. Early patterns of postfire lodgepole pine regeneration, which were contingent on prefire serotiny and fire severity, remained the dominant driver of stand structure and function. We observed mechanisms that would lead to convergence in stem density (structure) over time, but it was landscape variation in functional variables that declined substantially. Stand structure and function have not converged across the burned landscape, but our evidence suggests function will converge sooner than structure.

Description of plasmon-like band in silver clusters: the importance of the long-range Hartree-Fock exchange in time-dependent density-functional theory simulations.

PubMed

Rabilloud, Franck

2014-10-14

Absorption spectra of Ag20 and Ag55(q) (q = +1, -3) nanoclusters are investigated in the framework of the time-dependent density functional theory in order to analyse the role of the d electrons in plasmon-like band of silver clusters. The description of the plasmon-like band from calculations using density functionals containing an amount of Hartree-Fock exchange at long range, namely, hybrid and range-separated hybrid (RSH) density functionals, is in good agreement with the classical interpretation of the plasmon-like structure as a collective excitation of valence s-electrons. In contrast, using local or semi-local exchange functionals (generalized gradient approximations (GGAs) or meta-GGAs) leads to a strong overestimation of the role of d electrons in the plasmon-like band. The semi-local asymptotically corrected model potentials also describe the plasmon as mainly associated to d electrons, though calculated spectra are in fairly good agreement with those calculated using the RSH scheme. Our analysis shows that a portion of non-local exchange modifies the description of the plasmon-like band.

Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description.

PubMed

Guido, Ciro A; Jacquemin, Denis; Adamo, Carlo; Mennucci, Benedetta

2015-12-08

We critically analyze the performances of continuum solvation models when coupled to time-dependent density functional theory (TD-DFT) to predict solvent effects on both absorption and emission energies of chromophores in solution. Different polarization schemes of the polarizable continuum model (PCM), such as linear response (LR) and three different state specific (SS) approaches, are considered and compared. We show the necessity of introducing a SS model in cases where large electron density rearrangements are involved in the excitations, such as charge-transfer transitions in both twisted and quadrupolar compounds, and underline the very delicate interplay between the selected polarization method and the chosen exchange-correlation functional. This interplay originates in the different descriptions of the transition and ground/excited state multipolar moments by the different functionals. As a result, the choice of both the DFT functional and the solvent polarization scheme has to be consistent with the nature of the studied electronic excitation.

Characterization of nonGaussian atmospheric turbulence for prediction of aircraft response statistics

NASA Technical Reports Server (NTRS)

Mark, W. D.

1977-01-01

Mathematical expressions were derived for the exceedance rates and probability density functions of aircraft response variables using a turbulence model that consists of a low frequency component plus a variance modulated Gaussian turbulence component. The functional form of experimentally observed concave exceedance curves was predicted theoretically, the strength of the concave contribution being governed by the coefficient of variation of the time fluctuating variance of the turbulence. Differences in the functional forms of response exceedance curves and probability densities also were shown to depend primarily on this same coefficient of variation. Criteria were established for the validity of the local stationary assumption that is required in the derivations of the exceedance curves and probability density functions. These criteria are shown to depend on the relative time scale of the fluctuations in the variance, the fluctuations in the turbulence itself, and on the nominal duration of the relevant aircraft impulse response function. Metrics that can be generated from turbulence recordings for testing the validity of the local stationary assumption were developed.

Quantum conductance oscillation in linear monatomic silicon chains

NASA Astrophysics Data System (ADS)

Liu, Fu-Ti; Cheng, Yan; Yang, Fu-Bin; Chen, Xiang-Rong

2014-02-01

The conductance of linear silicon atomic chains with n=1-8 atoms sandwiched between Au electrodes is investigated by using the density functional theory combined with non-equilibrium Green's function. The results show that the conductance oscillates with a period of two atoms as the number of atoms in the chain is varied. We optimize the geometric structure of nanoscale junctions in different distances, and obtain that the average bond-length of silicon atoms in each chain at equilibrium positions is 2.15±0.03 Å. The oscillation of average Si-Si bond-length can explain the conductance oscillation from the geometric structure of atomic chains. We calculate the transmission spectrum of the chains in the equilibrium positions, and explain the conductance oscillation from the electronic structure. The transport channel is mainly contributed by px and py orbital electrons of silicon atoms. The even-odd oscillation is robust under external voltage up to 1.2 V.

All the adiabatic bound states of NO{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Salzgeber, R.F.; Mandelshtam, V.; Schlier, C.

1998-07-01

We calculated all 2967 even and odd bound states of the adiabatic ground state of NO{sub 2}, using a modification of the abthinspinitio potential energy surface of Leonardi {ital et al.} [J. Chem. Phys. {bold 105}, 9051 (1996)]. The calculation was performed by harmonic inversion of the Chebyshev correlation function generated by a DVR Hamiltonian in Radau coordinates. The relative error for the computed eigenenergies (measured from the potential minimum), is 10{sup {minus}4} or better, corresponding to an absolute error of less than about 2.5thinspcm{sup {minus}1}. Near the dissociation threshold the average density of states is about 0.2/cm{sup {minus}1} formore » each symmetry. Statistical analysis of the states shows some interesting structure of the rigidity parameter {Delta}{sub 3} as a function of energy. {copyright} {ital 1998 American Institute of Physics.}« less

Spin-filtering and giant magnetoresistance effects in polyacetylene-based molecular devices

NASA Astrophysics Data System (ADS)

Chen, Tong; Yan, Shenlang; Xu, Liang; Liu, Desheng; Li, Quan; Wang, Lingling; Long, Mengqiu

2017-07-01

Using the non-equilibrium Green's function formalism in combination with density functional theory, we performed ab initio calculations of spin-dependent electron transport in molecular devices consisting of a polyacetylene (CnHn+1) chain vertically attached to a carbon chain sandwiched between two semi-infinite zigzag-edged graphene nanoribbon electrodes. Spin-charge transport in the device could be modulated to different magnetic configurations by an external magnetic field. The results showed that single spin conduction could be obtained. Specifically, the proposed CnHn+1 devices exhibited several interesting effects, including (dual) spin filtering, spin negative differential resistance, odd-even oscillation, and magnetoresistance (MR). Marked spin polarization with a filtering efficiency of up to 100% over a large bias range was found, and the highest MR ratio for the CnHn+1 junctions reached 4.6 × 104. In addition, the physical mechanisms for these phenomena were also revealed.

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids.

PubMed

Aradi, Bálint; Niklasson, Anders M N; Frauenheim, Thomas

2015-07-14

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born-Oppenheimer molecular dynamics. For systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can be applied to a broad range of problems in materials science, chemistry, and biology.

Thyroid function modifies the association between ratio of triglyceride to high-density lipoprotein cholesterol and renal function: a multicenter cross-sectional study

PubMed Central

Yuan, Zhongshang; Zhao, Meng; Zhang, Bingchang; Zhang, Haiqing; Zhang, Xu; Guan, Qingbo; Ning, Guang; Gao, Ling; Xue, Fuzhong; Zhao, Jiajun

2015-01-01

Hypothyroidism was confirmed to be associated with both dyslipidemia and renal dysfunction. However, the impact of thyroid function on the relationship between serum lipid levels and renal function has never been given sufficient attention. In this large-scale multicenter cross-sectional study, the ratio of triglyceride to high-density lipoprotein cholesterol (TG/HDL) and the prevalence of hypothyroidism in CKD subjects were significantly higher than those in non-CKD ones (P < 0.001). After adjustment for potential confounding factors, TG/HDL was shown to be significantly associated with serum Cr levels (β = 0.551; 95%CI, 0.394–0.708), and eGFR (β = −0.481; 95%CI, −0.731–−0.230). The risk for CKD was significantly increased as TG/HDL ratio was elevated (adjusted odds ratio = 1.20; 95%CI, 1.11–1.27). These significant associations were found among subjects with euthyroidism and hypothyroidism rather than hyperthyroidism. Furthermore, the associations between TG/HDL and Cr or CKD status were significantly greater in hypothyroidism than those in euthyroidism (P < 0.05). These results suggested that elevated TG/HDL ratio was associated with renal dysfunction; it exhibited a significantly stronger association with Cr and CKD in hypothyroidism than in euthyroidism. Therefore, more attention should be paid on lipid profile to prevent or delay the occurrence and progression of renal dysfunction, especially for those with hypothyroidism. PMID:26179571

Thyroid function modifies the association between ratio of triglyceride to high-density lipoprotein cholesterol and renal function: a multicenter cross-sectional study.

PubMed

Yuan, Zhongshang; Zhao, Meng; Zhang, Bingchang; Zhang, Haiqing; Zhang, Xu; Guan, Qingbo; Ning, Guang; Gao, Ling; Xue, Fuzhong; Zhao, Jiajun

2015-07-16

Hypothyroidism was confirmed to be associated with both dyslipidemia and renal dysfunction. However, the impact of thyroid function on the relationship between serum lipid levels and renal function has never been given sufficient attention. In this large-scale multicenter cross-sectional study, the ratio of triglyceride to high-density lipoprotein cholesterol (TG/HDL) and the prevalence of hypothyroidism in CKD subjects were significantly higher than those in non-CKD ones (P < 0.001). After adjustment for potential confounding factors, TG/HDL was shown to be significantly associated with serum Cr levels (β = 0.551; 95%CI, 0.394-0.708), and eGFR (β = -0.481; 95%CI, -0.731--0.230). The risk for CKD was significantly increased as TG/HDL ratio was elevated (adjusted odds ratio = 1.20; 95%CI, 1.11-1.27). These significant associations were found among subjects with euthyroidism and hypothyroidism rather than hyperthyroidism. Furthermore, the associations between TG/HDL and Cr or CKD status were significantly greater in hypothyroidism than those in euthyroidism (P < 0.05). These results suggested that elevated TG/HDL ratio was associated with renal dysfunction; it exhibited a significantly stronger association with Cr and CKD in hypothyroidism than in euthyroidism. Therefore, more attention should be paid on lipid profile to prevent or delay the occurrence and progression of renal dysfunction, especially for those with hypothyroidism.

Association Between Sedentary Lifestyle and Diastolic Dysfunction Among Outpatients With Normal Left Ventricular Systolic Function Presenting to a Tertiary Referral Center in the Middle East.

PubMed

Matta, Stephanie; Chammas, Elie; Alraies, Chadi; Abchee, Antoine; AlJaroudi, Wael

2016-05-01

Sedentary lifestyle has become prevalent in our community. Recent data showed controversy on the effect of regular exercise on left ventricular compliance and myocardial relaxation. We sought to assess whether physical inactivity is an independent predictor of diastolic dysfunction in or community, after adjustment for several covariates. Consecutive outpatients presenting to the echocardiography laboratory between July 2013 and June 2014 were prospectively enrolled. Clinical variables were collected prospectively at enrollment. Patients were considered physically active if they exercised regularly ≥3× a week, ≥30 minutes each time. The primary endpoint was presence of diastolic dysfunction. The final cohort included 1356 patients (mean age [SD] 52.9 [17.4] years, 51.3% female). Compared with physically active patients, the 1009 (74.4%) physically inactive patients were older, more often female, and had more comorbidities and worse diastolic function (51.3% vs 38.3%; P < 0.001). On univariate analysis, physical inactivity was associated with 70% increased odds of having diastolic dysfunction (odds ratio: 1.70, 95% confidence interval: 1.32-2.18, P < 0.001). There was significant interaction between physical activity and left ventricular mass index (LVMI; P = 0.026). On multivariate analysis, patients who were physically inactive and had LVMI ≥ median had significantly higher odds of having diastolic dysfunction (odds ratio: 2.82, 95% confidence interval: 1.58-5.05, P < 0.001). In a large, prospectively enrolled cohort from a single tertiary center in the Middle East, physically inactive patients with increased LVMI had 2- to 3-fold increased odds of having diastolic dysfunction after multivariate adjustment. © 2016 Wiley Periodicals, Inc.

Modulation Based on Probability Density Functions

NASA Technical Reports Server (NTRS)

Williams, Glenn L.

2009-01-01

A proposed method of modulating a sinusoidal carrier signal to convey digital information involves the use of histograms representing probability density functions (PDFs) that characterize samples of the signal waveform. The method is based partly on the observation that when a waveform is sampled (whether by analog or digital means) over a time interval at least as long as one half cycle of the waveform, the samples can be sorted by frequency of occurrence, thereby constructing a histogram representing a PDF of the waveform during that time interval.

Comparing the contributions of acute and post-acute care facility characteristics to outcomes after hospitalization for hip fracture

PubMed Central

Neuman, Mark D.; Silber, Jeffrey H.; Passarella, Molly A.; Werner, Rachel M.

2016-01-01

OBJECTIVE To quantify the contribution of acute versus post-acute care factors to survival and functional outcomes after hip fracture. DESIGN, SETTING, AND PARTICIPANTS Retrospective cohort study using Medicare data; subjects included previously ambulatory nursing home residents hospitalized for hip fracture between 2005 and 2009. METHODS We used logistic regression to measure the associations of hospital and nursing home factors with functional and survival outcomes at 30 and 180 days among patients discharged to a nursing facility; we quantified the contribution of hospital versus nursing home factors to outcomes via the omega statistic. RESULTS Among 45,996 hospitalized patients, 1,814 (3.9%) died during hospitalization. 42,781 (93%) were discharged alive to a nursing home. Of these, 12,126 (28%) died within 180 days and 20,479 (48%) died or were newly unable to walk within 180 days. Hospital characteristics were not consistently associated with outcomes. Multiple nursing home characteristics predicted 30- and 180-day outcomes, including bed count, chain membership, and performance on selected quality measures. Nursing home factors explained three times more variation in the odds of 30-day mortality than did hospital factors (omega, hospital versus nursing home: 0.32, 95% confidence interval (CI) 0.11, 0.96), seven times more variation in the odds of 180-day mortality (omega: 0.15, 95% CI 0.04, 0.61), and eight times more variation in the odds of 180-day death or new dependence in locomotion (omega: 0.12, 95% CI 0.05, 0.31). CONCLUSIONS Nursing home factor sex plain a larger proportion of the variation in clinical outcomes following hip fracture than do hospital factors. PMID:27811551

How classical gluon fields generate odd azimuthal harmonics for the two-gluon correlation function in high-energy collisions

NASA Astrophysics Data System (ADS)

Kovchegov, Yuri V.; Skokov, Vladimir V.

2018-05-01

We show that, in the saturation/color glass condensate framework, odd azimuthal harmonics of the two-gluon correlation function with a long-range separation in rapidity are generated by the higher-order saturation corrections in the interactions with the projectile and the target. At the very least, the odd harmonics require three scatterings in the projectile and three scatterings in the target. We derive the leading-order expression for the two-gluon production cross section which generates odd harmonics: the expression includes all-order interactions with the target and three interactions with the projectile. We evaluate the obtained expression both analytically and numerically, confirming that the odd-harmonics contribution to the two-gluon production in the saturation framework is nonzero.

Cognitive Functioning and Family Risk Factors in Relation to Symptom Behaviors of ADHD and ODD in Adolescents

ERIC Educational Resources Information Center

Forssman, Linda; Eninger, Lilianne; Tillman, Carin M.; Rodriguez, Alina; Bohlin, Gunilla

2012-01-01

Objective: In this study, the authors investigated whether ADHD and oppositional defiant disorder (ODD) behaviors share associations with problems in cognitive functioning and/or family risk factors in adolescence. This was done by examining independent as well as specific associations of cognitive functioning and family risk factors with ADHD and…

Multiscale time-dependent density functional theory: Demonstration for plasmons.

PubMed

Jiang, Jiajian; Abi Mansour, Andrew; Ortoleva, Peter J

2017-08-07

Plasmon properties are of significant interest in pure and applied nanoscience. While time-dependent density functional theory (TDDFT) can be used to study plasmons, it becomes impractical for elucidating the effect of size, geometric arrangement, and dimensionality in complex nanosystems. In this study, a new multiscale formalism that addresses this challenge is proposed. This formalism is based on Trotter factorization and the explicit introduction of a coarse-grained (CG) structure function constructed as the Weierstrass transform of the electron wavefunction. This CG structure function is shown to vary on a time scale much longer than that of the latter. A multiscale propagator that coevolves both the CG structure function and the electron wavefunction is shown to bring substantial efficiency over classical propagators used in TDDFT. This efficiency follows from the enhanced numerical stability of the multiscale method and the consequence of larger time steps that can be used in a discrete time evolution. The multiscale algorithm is demonstrated for plasmons in a group of interacting sodium nanoparticles (15-240 atoms), and it achieves improved efficiency over TDDFT without significant loss of accuracy or space-time resolution.

Blood mercury concentrations are associated with decline in liver function in an elderly population: a panel study.

PubMed

Lee, Mee-Ri; Lim, Youn-Hee; Lee, Bo-Eun; Hong, Yun-Chul

2017-03-04

Mercury is a toxic heavy metal and is known to affect many diseases. However, few studies have examined the effects of mercury exposure on liver function in the general population. We examined the association between blood mercury concentrations and liver enzyme levels in the elderly. We included 560 elderly participants (60 years or older) who were recruited from 2008 to 2010 and followed up to 2014. Subjects visited a community welfare center and underwent a medical examination and measurement of mercury levels up to five times. Analyses using generalized estimating equations model were performed after adjusting for age, sex, education, overweight, alcohol consumption, smoking, regular exercise, high-density lipoproteins cholesterol, and total calorie intake. Additionally, we estimated interaction effects of alcohol consumption with mercury and mediation effect of oxidative stress in the relationship between mercury levels and liver function. The geometric mean (95% confidence interval (CI)) of blood mercury concentrations was 2.81 μg/L (2.73, 2.89). Significant relationships were observed between blood mercury concentrations and the level of liver enzymes, including aspartate aminotransferase (AST), alanine aminotransferase (ALT), and gamma glutamyl transferase (GGT), after adjusting for potential confounders (P < 0.05). The odds ratios of having abnormal ALT levels were statistically significant in the highest mercury quartile compared to those with the lowest quartile. Particularly, regular alcohol drinkers showed greater effect estimates of mercury on the liver function than non-drinkers groups. There was no mediation effect of oxidative stress in the relationship between blood mercury concentrations and liver function. Our results suggest that blood mercury levels are associated with elevated liver enzymes and interact with alcohol consumption for the association in the elderly.

Recipe for potassium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Izutani, Natsuko

2012-11-12

I investigate favorable conditions for producing potassium (K). Observations show [K/Fe] > 0 at low metallicities, while zero-metal supernova models show low [K/Fe] (< 0). Theoretically, it is natural that the odd-Z element, potassium decreases with lower metallicity, and thus, the observation should imply new and unknown sites for potassium. In this proceedings, I calculate proton-rich nucleosynthesis with three parameters, the initial Y{sub e} (from 0.51 to 0.60), the initial density {rho}{sub max} (10{sup 7}, 10{sup 8}, and 10{sup 9} [g/cm{sup 3}]), and the e-fold time {tau} for the density (0.01, 0.1, and 1.0 [sec]). Among 90 models I havemore » calculated, only 26 models show [K/Fe] > 0, and they all have {rho}{sub max} = 10{sup 9}[g/cm{sup 3}]. I discuss parameter dependence of [K/Fe].« less

Using time-dependent density functional theory in real time for calculating electronic transport

NASA Astrophysics Data System (ADS)

Schaffhauser, Philipp; Kümmel, Stephan

2016-01-01

We present a scheme for calculating electronic transport within the propagation approach to time-dependent density functional theory. Our scheme is based on solving the time-dependent Kohn-Sham equations on grids in real space and real time for a finite system. We use absorbing and antiabsorbing boundaries for simulating the coupling to a source and a drain. The boundaries are designed to minimize the effects of quantum-mechanical reflections and electrical polarization build-up, which are the major obstacles when calculating transport by applying an external bias to a finite system. We show that the scheme can readily be applied to real molecules by calculating the current through a conjugated molecule as a function of time. By comparing to literature results for the conjugated molecule and to analytic results for a one-dimensional model system we demonstrate the reliability of the concept.

Time-dependent transition density matrix for visualizing charge-transfer excitations in photoexcited organic donor-acceptor systems

NASA Astrophysics Data System (ADS)

Li, Yonghui; Ullrich, Carsten

2013-03-01

The time-dependent transition density matrix (TDM) is a useful tool to visualize and interpret the induced charges and electron-hole coherences of excitonic processes in large molecules. Combined with time-dependent density functional theory on a real-space grid (as implemented in the octopus code), the TDM is a computationally viable visualization tool for optical excitation processes in molecules. It provides real-time maps of particles and holes which gives information on excitations, in particular those that have charge-transfer character, that cannot be obtained from the density alone. Some illustration of the TDM and comparison with standard density difference plots will be shown for photoexcited organic donor-acceptor molecules. This work is supported by NSF Grant DMR-1005651

Business travel and self-rated health, obesity, and cardiovascular disease risk factors.

PubMed

Richards, Catherine A; Rundle, Andrew G

2011-04-01

To assess associations between extent of travel for business and health. Associations between business travel and cardiovascular disease risk factors were assessed using medical record data from 13,057 patients provided by EHE International, Inc. Compared with light travelers (1 to 6 nights per month), nontravelers were more likely to report poor/fair health (odds ratio = 1.58; 95% confidence interval [CI]: 1.33 to 1.87) and the odds ratios increased with increasing travel, reaching 2.61 (95% CI: 1.57 to 4.33) among extensive travelers (>20 nights per month). Compared with light travelers, the odds ratios for obesity were highest among nontravelers (odds ratio = 1.33; 95% CI: 1.18 to 1.50) and extensive travelers (odds ratio = 1.92; 95% CI: 1.25 to 2.94). Although the differences were small, nontravelers and extensive travelers had the highest diastolic blood pressure and lowest high-density lipoprotein cholesterol levels. Poor self-rated health and obesity are associated with extensive business travel.

Role of deformation in odd-even staggering in reaction cross sections for 30,31,32Ne and 36,37,38Mg isotopes

NASA Astrophysics Data System (ADS)

Urata, Y.; Hagino, K.; Sagawa, H.

2017-12-01

We discuss the role of pairing antihalo effect in the observed odd-even staggering in reaction cross sections for 30,31,32Ne and 36,37,38Mg isotopes by taking into account the ground-state deformation of these nuclei. To this end, we construct the ground-state density for the Ne,3130 and Mg,3736 nuclei based on a deformed Woods-Saxon potential, while for the 32Ne and 38Mg nuclei we also take into account the pairing correlation using the Hartree-Fock-Bogoliubov method. We demonstrate that, when the one-neutron separation energy is small for the odd-mass nuclei, a significant odd-even staggering still appears even with finite deformation, although the degree of staggering is somewhat reduced compared to the spherical case. This implies that the pairing antihalo effect in general plays an important role in generating the odd-even staggering in reaction cross sections for weakly bound nuclei.

Magnetothermoelectric effects in graphene and their dependence on scatterer concentration, magnetic field, and band gap

NASA Astrophysics Data System (ADS)

Kundu, Arpan; Alrefae, Majed A.; Fisher, Timothy S.

2017-03-01

Using a semiclassical Boltzmann transport equation approach, we derive analytical expressions for electric and thermoelectric transport coefficients of graphene in the presence and absence of a magnetic field. Scattering due to acoustic phonons, charged impurities, and vacancies is considered in the model. Seebeck (Sxx) and Nernst (N) coefficients are evaluated as functions of carrier density, temperature, scatterer concentration, magnetic field, and induced band gap, and the results are compared to experimental data. Sxx is an odd function of Fermi energy, while N is an even function, as observed in experiments. The peak values of both coefficients are found to increase with the decreasing scatterer concentration and increasing temperature. Furthermore, opening a band gap decreases N but increases Sxx. Applying a magnetic field introduces an asymmetry in the variation of Sxx with Fermi energy across the Dirac point. The formalism is more accurate and computationally efficient than the conventional Green's function approach used to model transport coefficients and can be used to explore transport properties of other materials with Dirac cones such as Weyl semimetals.

Bounds on Time Reversal Violation From Polarized Neutron Capture With Unpolarized Targets.

PubMed

Davis, E D; Gould, C R; Mitchell, G E; Sharapov, E I

2005-01-01

We have analyzed constraints on parity-odd time-reversal noninvariant interactions derived from measurements of the energy dependence of parity-violating polarized neutron capture on unpolarized targets. As previous authors found, a perturbation in energy dependence due to a parity (P)-odd time (T)-odd interaction is present. However, the perturbation competes with T-even terms which can obscure the T-odd signature. We estimate the magnitudes of these competing terms and suggest strategies for a practicable experiment.

The impact of the tobacco retail outlet environment on adult cessation and differences by neighborhood poverty.

PubMed

Cantrell, Jennifer; Anesetti-Rothermel, Andrew; Pearson, Jennifer L; Xiao, Haijun; Vallone, Donna; Kirchner, Thomas R

2015-01-01

This study examined the impact of tobacco retail outlets on cessation outcomes over time among non-treatment-seeking smokers and assessed differences by neighborhood poverty and individual factors. Observational longitudinal cohort study using geospatial data. We used generalized estimating equations to examine cessation outcomes in relation to the proximity and density of tobacco retail outlets near the home. Eight large Designated Media Areas across the United States. A total of 2377 baseline smokers followed over three waves from 2008 to 2010. Outlet addresses were identified through North American Industry Classification System codes and proximity and density measures were constructed for each participant at each wave. Outcomes included past 30-day abstinence and pro-cessation attitudes. Smokers in high poverty census tracts living between 500 m and 1.9 km from an outlet were over two times more likely to be abstinent than those living fewer than 500 m from an outlet (P < 0.05). Density within 500 m of home was associated with reduced abstinence [odds ratio (OR) = 0.94; confidence interval (CI) = 0.90, 0.98) and lower pro-cessation attitudes (Coeff = -0.07, CI = -0.10, -0.03) only in high poverty areas. In low poverty areas, density within 500 m was associated with greater pro-cessation attitudes (OR = 0.06; CI = 0.01, 0.12). Gender, education and heaviness of smoking did not moderate the impact of outlet proximity and density on cessation outcomes. In the United States, density of tobacco outlets within 500 m of the home residence appears to be negatively associated with smoking abstinence and pro-cessation attitudes only in poor areas. © 2014 Society for the Study of Addiction.

Three-point Green functions in the odd sector of QCD

NASA Astrophysics Data System (ADS)

Kadavý, T.; Kampf, K.; Novotný, J.

2016-11-01

A review of familiar results of the three-point Green functions of currents in the odd-intrinsic parity sector of QCD is presented. Such Green functions include very well-known examples of VVP, VAS or AAP correlators. We also shortly present some of the new results for VVA and AAA Green functions with a discussion of their high-energy behaviour and its relation to the QCD condensates.

The Role Of Environment In Stellar Mass Growth

NASA Astrophysics Data System (ADS)

Thomas, Daniel

2017-06-01

In this talk I give a brief summary of methods to measure galaxy environment. I then discuss the dependence of stellar population properties on environmental density: it turns out that the latter are driven by galaxy mass, and galaxy environment only plays a secondary role, mostly at late times in low-mass galaxies. I show that this evidence has now been extended to stellar population gradients using the IFU survey SDSS/MaNGA that again turn out to be independent of environment, including central-satellite classification. Finally I present results from the DES, where the dependence of the stellar mass function with redshift and environmental density is explored. It is found that the fraction of massive galaxies is larger in high density environments than in low density environments. The low density and high density components converge with increasing redshift up to z 1.0 where the shapes of the mass function components are indistinguishable. This study shows how high density structures build up around massive galaxies through cosmic time, which sets new valuable constraints on galaxy formation models.

Prediction of behavioural and cognitive deficits in patients with traumatic brain injury at an acute rehabilitation setting.

PubMed

de Guise, E; LeBlanc, J; Feyz, M; Lamoureux, J; Greffou, S

2017-01-01

The goal of this study was to identify factors that would predict short-term neuropsychological outcome in patients with traumatic brain injury (TBI) hospitalized in an acute rehabilitation setting. Data was collected in the context of an acute early rehabilitation setting of a trauma centre. A brief neuropsychological assessment was carried out for 348 patients within a month following their trauma. Length of post-traumatic amnesia (PTA) was the best predictor of behavioural, memory and executive function variables within a month post TBI. The odds of being agitated, labile, irritable and disinhibited at one month post trauma were almost six times higher for those with PTA that lasted more than 7 days compared to those with a PTA of less than 24 hours. Also, the odds of having a higher mental manipulation score (less significant executive function impairment) were almost two times lower for those with frontal lesions, and three to six times lower for those with PTA of more than 24 hours. In addition, TBI severity, education and age were considered good predictors of some aspects of neuropsychological outcome. This model may help clinicians and administrators recognize the probable post-traumatic deficits as quickly as possible and to plan interventions as well as post-acute discharge orientation accordingly and early on.

Optimized effective potential in real time: Problems and prospects in time-dependent density-functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mundt, Michael; Kuemmel, Stephan

2006-08-15

The integral equation for the time-dependent optimized effective potential (TDOEP) in time-dependent density-functional theory is transformed into a set of partial-differential equations. These equations only involve occupied Kohn-Sham orbitals and orbital shifts resulting from the difference between the exchange-correlation potential and the orbital-dependent potential. Due to the success of an analog scheme in the static case, a scheme that propagates orbitals and orbital shifts in real time is a natural candidate for an exact solution of the TDOEP equation. We investigate the numerical stability of such a scheme. An approximation beyond the Krieger-Li-Iafrate approximation for the time-dependent exchange-correlation potential ismore » analyzed.« less

CD8+ and FoxP3+ T-cell infiltration in actinic cheilitis.

PubMed

Rojas, Isolde G; Spencer, Maria L; Zapata, Paulina A; Martínez, Alejandra; Alarcón, Rosario; Marchesani, Francisco J; Tezal, Mine

2017-01-01

Differences in immune profile between actinic cheilitis (AC), a precursor of lip squamous cell carcinoma, and normal lip vermillion (NL) have not been elucidated. To compare density, distribution, and ratios of CD8+ and FoxP3+ cells between AC and NL and assess their associations with clinicopathologic variables. Samples of AC and NL obtained between 2001 and 2013 at the College of Dentistry of the University of Concepcion, Chile, were retrospectively analyzed for immunohistochemical detection of CD8+ and FoxP3+ cells. Differences between groups were tested by Mann-Whitney U and Fisher's exact tests. Independent effects of cell densities and CD8/FoxP3 ratio with AC were assessed by multiple logistic regression analysis after adjustment for potential confounding. A total of 62 AC and 24 NL biopsies were included. Densities of CD8+ and FoxP3+ cells in AC were significantly higher than in NL. Conversely, the CD8+/FoxP3+ ratio was significantly lower in AC as compared to NL. After adjustment for sun exposure, age, gender, and smoking status, a stromal FoxP3+ cell density higher than 0.35 cells/field was significantly associated with increased odds of AC (odds ratio [OR] = 5.01, 95% confidence interval [CI]: 1.18-21.31), while a stromal CD8+/FoxP3+ ratio higher than 5.91 was associated with decreased odds of AC (OR = 0.29, 95% CI: 0.08-1.08). AC is characterized by increased FoxP3+ cell infiltration and a reduced CD8/FoxP3 ratio as compared to NL. Therefore, increased infiltration of FoxP3+ cells relative to CD8+ cells may contribute to the transition from normal to preneoplastic stages in lip carcinogenesis. © 2016 The International Society of Dermatology.

Stochastic sediment property inversion in Shallow Water 06.

PubMed

Michalopoulou, Zoi-Heleni

2017-11-01

Received time-series at a short distance from the source allow the identification of distinct paths; four of these are direct, surface and bottom reflections, and sediment reflection. In this work, a Gibbs sampling method is used for the estimation of the arrival times of these paths and the corresponding probability density functions. The arrival times for the first three paths are then employed along with linearization for the estimation of source range and depth, water column depth, and sound speed in the water. Propagating densities of arrival times through the linearized inverse problem, densities are also obtained for the above parameters, providing maximum a posteriori estimates. These estimates are employed to calculate densities and point estimates of sediment sound speed and thickness using a non-linear, grid-based model. Density computation is an important aspect of this work, because those densities express the uncertainty in the inversion for sediment properties.

Quality of life in overweight and obese young Chinese children: a mixed-method study

PubMed Central

2013-01-01

Background Obesity among young children in Hong Kong has become a public health problem. This study explored associations between Chinese parent reported children’s quality of life (QoL), socio-demographics and young children’s weight status from 27 preschool settings. Methods A mixed-method approach, including quantitative and qualitative tools, was employed for this cross-sectional study. Quantitative data were collected from 336 Chinese parents of children aged 2–7 years. Paediatric Quality of Life Inventory 4.0 (PedsQL, v 4.0) and a questionnaire about parents’ socio-demographics were used. In-depth interviews with mothers, teachers and children from a larger sample were the basis of 10 case studies. Quantitative data were analysed using chi-square analysis, one-way ANOVA and logistic regression. Qualitative data were analysed according to a multi-level framework that established linkages with quantitative data. Results The children’s Body Mass Index (BMI) ranged from 11.3 to 28.0 kg/m2 and was classified into four weight groups. ANOVAs showed that the normal-weight children had significantly higher PedsQL scores in Physical Functioning than obese children (mean difference = 14.19, p < .0083) and significantly higher scores in School Functioning than overweight children (mean difference = 10.15, p < .0083). Results of logistic regression showed that relative to normal-weight children, obese children had a 2–5 times higher odds of showing problems in Physical, Social Functioning and School Performance. Overweight children had 2 times higher odds of problems in Social Functioning, and underweight children had a 2 times higher odds of problems in Physical Functioning. Children’s age (χ2 = 21.71, df = 3, p < 0.01), and housing (χ2 = 33.00, df = 9, p < 0.01) were associated with their weight. The case studies further act as a supplement to the quantitative data that children showed emotional problems across different abnormal weight statues; and the association between children’s weight status and well-being might be affected by multiple childcare arrangements and familial immigration status. Conclusions This study is one of only a few studies that have examined parents’, teachers’ and young children’s own perceptions of the children’s quality of life across different weight statuses. The results are discussed in terms of their implications for intervention. PMID:23496917

Bluegill growth as modified by plant density: an exploration of underlying mechanisms

USGS Publications Warehouse

Savino, Jacqueline F.; Marschall, Elizabeth A.; Stein, Roy A.

1992-01-01

Bluegill (Lepomis macrochira) growth varies inconsistently with plant density. In laboratory and field experiments, we explored mechanisms underlying bluegill growth as a function of plant and invertebrate density. In the laboratory, bluegills captured more chironomids (Chironomus riparius) than damselflies (Enallagma spp. and Ischnura spp.), but energy intake per time spent searching did not differ between damselfly and chironomid treatments. From laboratory data, we described prey encounter rates as functions of plant and invertebrate density. In Clark Lake, Ohio, we created 0.05-ha mesocosms of inshore vegetation to generate macrophyte densities of 125, 270, and 385 stems/m2 of Potamogeton and Ceratophyllum and added 46-mm bluegill (1/m2). In these mesocosms, invertebrate density increased as a function of macrophyte density. Combining this function with encounter rate functions derived from laboratory data, we predicted that bluegill growth should peak at a high macrophyte density, greater than 1000 stems/m2, even though growth should change only slightly beyond 100 stems/m2. Consistent with our predictions, bluegills did not grow differentially, nor did their use of different prey taxa differ, across macrophyte densities in the field. Bluegills preferred chironomid pupae, which were relatively few in numbers but vulnerable to predation, whereas more cryptic, chironomid larvae, which were associated with vegetation but were relatively abundant, were eaten as encountered. Bluegill avoided physid snails. Contrary to previous work, vegetation did not influence growth or diet of bluegill beyond relatively low densities owing to the interaction between capture probabilities and macroinvertebrate densities.

Does it get easier to use an EHR? Report from an urban regional extension center.

PubMed

Ryan, Mandy Smith; Shih, Sarah C; Winther, Chloe H; Wang, Jason J

2014-10-01

Little is known about whether more experience with an electronic health record (EHR) makes it easier for providers to meaningfully use EHRs. To assess whether the length of time that small practice providers have been using the EHR is associated with greater ease in performing meaningful use-related tasks and fewer EHR-related concerns. We administered a web-based survey to 400 small practice providers in medically underserved communities in New York City participating in an EHR implementation and technical assistance project. We used logistic regression to estimate the association between the length of time a provider had been using the EHR (i.e., "live") and the ease of performing meaningful use-related tasks and EHR-related concerns, controlling for provider and practice characteristics. Compared to providers who had been live 6 to 12 months, providers who had been live 2 years or longer had 2.02 times greater odds of reporting it was easy to e-prescribe new prescriptions (p < 0.05), 2.12 times greater odds of reporting it was easy to e-prescribe renewal prescriptions (p < 0.05), 2.02 times greater odds of reporting that quality measures were easy to report (p < 0.05), 2.64 times greater odds of reporting it was easy to incorporate lab results as structured data (p < 0.001), and 2.00 times greater odds of reporting it was easy to generate patient lists by condition (p < 0.05). Providers who had been live 2 years or longer had 0.40 times lower odds of reporting financial costs were a concern (p < 0.001), 0.46 times lower odds of reporting that productivity loss was a concern (p < 0.05), 0.54 times lower odds of reporting that EHR unreliability was a concern (p < 0.05), and 0.50 times lower odds of reporting that privacy/security was a concern (p < 0.05). Providers can successfully adjust to the EHR and over time are better able to meaningfully use the EHR.

A reference-modified density functional theory: An application to solvation free-energy calculations for a Lennard-Jones solution.

PubMed

Sumi, Tomonari; Maruyama, Yutaka; Mitsutake, Ayori; Koga, Kenichiro

2016-06-14

In the conventional classical density functional theory (DFT) for simple fluids, an ideal gas is usually chosen as the reference system because there is a one-to-one correspondence between the external field and the density distribution function, and the exact intrinsic free-energy functional is available for the ideal gas. In this case, the second-order density functional Taylor series expansion of the excess intrinsic free-energy functional provides the hypernetted-chain (HNC) approximation. Recently, it has been shown that the HNC approximation significantly overestimates the solvation free energy (SFE) for an infinitely dilute Lennard-Jones (LJ) solution, especially when the solute particles are several times larger than the solvent particles [T. Miyata and J. Thapa, Chem. Phys. Lett. 604, 122 (2014)]. In the present study, we propose a reference-modified density functional theory as a systematic approach to improve the SFE functional as well as the pair distribution functions. The second-order density functional Taylor series expansion for the excess part of the intrinsic free-energy functional in which a hard-sphere fluid is introduced as the reference system instead of an ideal gas is applied to the LJ pure and infinitely dilute solution systems and is proved to remarkably improve the drawbacks of the HNC approximation. Furthermore, the third-order density functional expansion approximation in which a factorization approximation is applied to the triplet direct correlation function is examined for the LJ systems. We also show that the third-order contribution can yield further refinements for both the pair distribution function and the excess chemical potential for the pure LJ liquids.

Socioeconomic status and oppositional defiant disorder in preschoolers: parenting practices and executive functioning as mediating variables.

PubMed

Granero, Roser; Louwaars, Leonie; Ezpeleta, Lourdes

2015-01-01

To investigate the mediating mechanisms of oppositional defiant disorder (ODD) in preschoolers through pathways analysis, considering the family socioeconomic status (SES) as the independent variable and the parenting style and the children's executive functioning (EF) as the mediating factors. The sample included 622 three-year-old children from the general population. Multi-informant reports from parents and teachers were analyzed. Structural Equation Modeling showed that the associations between SES, EF, parenting style and ODD levels differed by children's gender: (a) for girls, the association of low SES and high ODD scores was partially mediated by difficulties in EF inhibition, and parenting practices defined by corporal punishment and inconsistent discipline obtained a quasi-significant indirect effect into the association between SES and ODD; (b) for boys, SES and EF (inhibition and emotional control) had a direct effect on ODD with no mediation. SES seems a good indicator to identify children at high-risk for prevention and intervention programs for ODD. Girls with ODD in families of low SES may particularly benefit from parent training practices and training in inhibition control.

Polymorphisms in VDR gene in Tunisian postmenopausal women are associated with osteopenia phenotype.

PubMed

Sassi, R; Sahli, H; Souissi, C; Sellami, S; Ben Ammar El Gaaied, A

2015-01-01

Osteopenia is characterized by intermediate values of bone mineral density (BMD) as compared to normal and osteoporotic subjects. BMD, a surrogate phenotype for osteoporosis, is influenced in part by genetic factors. Among the genes associated with BMD, the vitamin D receptor (VDR) was the first gene studied as a potential candidate associated with BMD in adult and postmenopausal bone loss. However, results are controversial. To determine whether VDR polymorphisms ApaI and TaqI are associated with BMD, osteopenia, osteoporosis and low-impact fracture risk in North Africans, these genotypes were analyzed in 566 postmenopausal Tunisian women. In postmenopausal Tunisian women, the GT ApaI genotype seems to be protective against osteoporosis development (p = 0.02; odds ratio = 0.54). Moreover, the presence of the combined GT/TT genotype of ApaI and TaqI polymorphisms is more frequent in normal BMD women than in osteoporotic women (p = 0.00; odds ratio = 0.41). Interestingly, the GG ApaI genotype is associated with osteopenia development (p = 0.02; odds ratio = 1.86) and also the TT TaqI polymorphism (p = 0.02; odds ratio = 1.53). The GG ApaI genotype is associated with a three times risk of vertebral fracture. The ApaI polymorphism showed an association with osteopenia and low-impact vertebral fracture incidence but not with osteoporosis. The TaqI polymorphism is associated specifically with the osteopenia phenotype. The presence of the two polymorphisms increases the risk to develop osteopenia in postmenopausal Tunisian women. Osteopenia seems to be genetically determined. However, osteoporosis is the result of interaction between genetic and environmental factors.

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aradi, Bálint; Niklasson, Anders M. N.; Frauenheim, Thomas

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born–Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materialsmore » science, chemistry, and biology.« less

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

DOE PAGES

Aradi, Bálint; Niklasson, Anders M. N.; Frauenheim, Thomas

2015-06-26

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born–Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materialsmore » science, chemistry, and biology.« less

Frequency dispersion of sound propagation in Rouse polymer melts via generalized dynamic random phase approximation.

PubMed

Erukhimovich, I Ya; Kudryavtsev, Ya V

2003-08-01

An extended generalization of the dynamic random phase approximation (DRPA) for L-component polymer systems is presented. Unlike the original version of the DRPA, which relates the (LxL) matrices of the collective density-density time correlation functions and the corresponding susceptibilities of concentrated polymer systems to those of the tracer macromolecules and so-called broken-links system (BLS), our generalized DRPA solves this problem for the (5xL) x (5xL) matrices of the coupled susceptibilities and time correlation functions of the component number, kinetic energy and flux densities. The presented technique is used to study propagation of sound and dynamic form-factor in disentangled (Rouse) monodisperse homopolymer melt. The calculated ultrasonic velocity and absorption coefficient reveal substantial frequency dispersion. The relaxation time tau is proportional to the degree of polymerization N, which is N times less than the Rouse time and evidences strong dynamic screening because of interchain interaction. We discuss also some peculiarities of the Brillouin scattering in polymer melts. Besides, a new convenient expression for the dynamic structure function of the single Rouse chain in (q,p) representation is found.

Emergency department imaging: are weather and calendar factors associated with imaging volume?

PubMed

Burns, K; Chernyak, V; Scheinfeld, M H

2016-12-01

To identify weather and calendar factors that would enable prediction of daily emergency department (ED) imaging volume to aid appropriate scheduling of imaging resources for efficient ED function. Daily ED triage and imaging volumes for radiography, computed tomography (CT), and ultrasound were obtained from hospital databases for the period between January 2011 and December 2013 at a large tertiary urban hospital with a Level II trauma centre. These data were tabulated alongside daily weather conditions (temperature, wind and precipitation), day of week, season, and holidays. Multivariate analysis was performed. Pearson correlations were used to measure the association between number of imaging studies performed and ED triage volume. For every additional 50 triaged patients, the odds of having high (imaging volume ≥90th percentile) radiography, CT, and ultrasound volume increased by 4.3 times (p<0.001), 1.5 times (p=0.02), and 1.4 times (p=0.02), respectively. Tuesday was an independent predictor of high radiography volume (odds ratio=2.8) and Monday was an independent predictor of high CT volume (odds ratio=3.0). Weekday status was an independent factor increasing the odds of a high US volume compared to Saturday (odds ratios ranging from 5.6-9.8). Weather factors and other calendar variables were not independent predictors of high imaging volume. Using Pearson correlations, ED triage volume correlated with number of radiographs, CT, and ultrasound examinations with r=0.73, 0.37, and 0.41, respectively (p<0.0001). As ED triage volume was found to be the only factor associated with imaging volume for all techniques, analysis of predictors of ED triage volumes at a particular healthcare facility would be useful to determine imaging needs. Although calendar and weather factors were found to be minor or non-significant independent predictors of ED imaging utilisation, these may be important in influencing the actual number of ED triages. Copyright © 2016 The Royal College of Radiologists. Published by Elsevier Ltd. All rights reserved.

Fatigability and functional performance among older adults with low-normal ankle-brachial index: Cross-sectional findings from the Baltimore Longitudinal Study of Aging.

PubMed

Martinez-Amezcua, Pablo; Matsushita, Kunihiro; Simonsick, Eleanor M; Ferrucci, Luigi; Schrack, Jennifer A

2018-05-01

Peripheral artery disease (PAD) is associated with poor mobility and fatigue, but the relationship between preclinical ankle-brachial index (ABI) and early markers of fatigue and functional decline has not been defined. 570 adults, 50 and older, from the Baltimore Longitudinal Study of Aging (N = 570), with normal values of ABI (1-1.39), were classified into ABI tertiles. Perceived fatigability was assessed after a 5-min, treadmill walk (1.5 mph) using the Borg rating of perceived exertion (RPE, range 6-20). Functional evaluation included the Health, Aging and Body Composition Physical Performance Battery (HABC PPB), time to complete a 400-m corridor walk (LDCW), and VO 2 peak (ml/kg/min). High RPE and poor walking endurance (PWE) were defined as RPE≥10 and taking >5 min for the LDCW, respectively. Differences between tertiles in fatigability and functional measures were tested adjusting for demographics, behavioral characteristics, self-reported fatigue, and medical history. Mean LDCW time and RPE were greater for participants in the lowest tertile compared to those in the highest; mean VO 2 peak and HABC PPB scores were lower, suggesting hierarchical associations between fatigability, functional performance, and ABI (p < 0.05 for all). Odds of PWE were greater for those in the lowest ABI tertile compared to the highest; odds of reporting high RPE were greater for those in the middle tertile. Lower ABI is associated with poorer physical function and increased fatigability, suggesting that early changes in ABI may infer greater risk of functional decline, even among those who may not progress to PAD. Copyright © 2018 Elsevier B.V. All rights reserved.

Rotor Noise due to Blade-Turbulence Interaction.

NASA Astrophysics Data System (ADS)

Ishimaru, Kiyoto

The time-averaged intensity density function of the acoustic radiation from rotating blades is derived by replacing blades with rotating dipoles. This derivation is done under the following turbulent inflow conditions: turbulent ingestion with no inlet strut wakes, inflow turbulence elongation and contraction with no inlet strut wakes, and inlet strut wakes. Dimensional analysis reveals two non-dimensional parameters which play important roles in generating the blade-passing frequency tone and its multiples. The elongation and contraction of inflow turbulence has a strong effect on the generation of the blade-passing frequency tone and its multiples. Increasing the number of rotor blades widens the peak at the blade-passing frequency and its multiples. Increasing the rotational speed widens the peak under the condition that the non-dimensional parameter involving the rotational speed is fixed. The number of struts and blades should be chosen so that (the least common multiple of them)(.)(rotational speed) is in the cutoff range of Sears' function, in order to minimize the effect of the mean flow deficit on the time averaged intensity density function. The acoustic intensity density function is not necessarily stationary even if the inflow turbulence is homogeneous and isotropic. The time variation of the propagation path due to the rotation should be considered in the computation of the intensity density function; for instance, in the present rotor specification, the rotor radius is about 0.3 m and the rotational speed Mach number is about 0.2.

Resolution-of-identity stochastic time-dependent configuration interaction for dissipative electron dynamics in strong fields.

PubMed

Klinkusch, Stefan; Tremblay, Jean Christophe

2016-05-14

In this contribution, we introduce a method for simulating dissipative, ultrafast many-electron dynamics in intense laser fields. The method is based on the norm-conserving stochastic unraveling of the dissipative Liouville-von Neumann equation in its Lindblad form. The N-electron wave functions sampling the density matrix are represented in the basis of singly excited configuration state functions. The interaction with an external laser field is treated variationally and the response of the electronic density is included to all orders in this basis. The coupling to an external environment is included via relaxation operators inducing transition between the configuration state functions. Single electron ionization is represented by irreversible transition operators from the ionizing states to an auxiliary continuum state. The method finds its efficiency in the representation of the operators in the interaction picture, where the resolution-of-identity is used to reduce the size of the Hamiltonian eigenstate basis. The zeroth-order eigenstates can be obtained either at the configuration interaction singles level or from a time-dependent density functional theory reference calculation. The latter offers an alternative to explicitly time-dependent density functional theory which has the advantage of remaining strictly valid for strong field excitations while improving the description of the correlation as compared to configuration interaction singles. The method is tested on a well-characterized toy system, the excitation of the low-lying charge transfer state in LiCN.

Resolution-of-identity stochastic time-dependent configuration interaction for dissipative electron dynamics in strong fields

DOE Office of Scientific and Technical Information (OSTI.GOV)

Klinkusch, Stefan; Tremblay, Jean Christophe

In this contribution, we introduce a method for simulating dissipative, ultrafast many-electron dynamics in intense laser fields. The method is based on the norm-conserving stochastic unraveling of the dissipative Liouville-von Neumann equation in its Lindblad form. The N-electron wave functions sampling the density matrix are represented in the basis of singly excited configuration state functions. The interaction with an external laser field is treated variationally and the response of the electronic density is included to all orders in this basis. The coupling to an external environment is included via relaxation operators inducing transition between the configuration state functions. Single electronmore » ionization is represented by irreversible transition operators from the ionizing states to an auxiliary continuum state. The method finds its efficiency in the representation of the operators in the interaction picture, where the resolution-of-identity is used to reduce the size of the Hamiltonian eigenstate basis. The zeroth-order eigenstates can be obtained either at the configuration interaction singles level or from a time-dependent density functional theory reference calculation. The latter offers an alternative to explicitly time-dependent density functional theory which has the advantage of remaining strictly valid for strong field excitations while improving the description of the correlation as compared to configuration interaction singles. The method is tested on a well-characterized toy system, the excitation of the low-lying charge transfer state in LiCN.« less

Investigating the importance of the local food environment for fruit and vegetable intake in older men and women in 20 UK towns: a cross-sectional analysis of two national cohorts using novel methods.

PubMed

Hawkesworth, S; Silverwood, R J; Armstrong, B; Pliakas, T; Nanchahal, K; Sartini, C; Amuzu, A; Wannamethee, G; Atkins, J; Ramsay, S E; Casas, J P; Morris, R W; Whincup, P H; Lock, Karen

2017-09-18

Local neighbourhood environments can influence dietary behavior. There is limited evidence focused on older people who are likely to have greater dependence on local areas and may suffer functional limitations that amplify any neighbourhood impact. Using multi-level ordinal regression analysis we investigated the association between multiple dimensions of neighbourhood food environments (captured by fine-detail, foot-based environmental audits and secondary data) and self-reported frequency of fruit and vegetable intake. The study was a cross-sectional analysis nested within two nationally representative cohorts in the UK: the British Regional Heart Study and the British Women's Heart and Health Study. Main exposures of interest were density of food retail outlets selling fruits and vegetables, the density of fast food outlets and a novel measure of diversity of the food retail environment. A total of 1124 men and 883 women, aged 69 - 92 years, living in 20 British towns were included in the analysis. There was strong evidence of an association between area income deprivation and fruit and vegetable consumption, with study members in the most deprived areas estimated to have 27% (95% CI: 7, 42) lower odds of being in a higher fruit and vegetable consumption category relative to those in the least deprived areas. We found no consistent evidence for an association between fruit and vegetable consumption and a range of other food environment domains, including density of shops selling fruits and vegetables, density of premises selling fast food, the area food retail diversity, area walkability, transport accessibility, or the local food marketing environment. For example, individuals living in areas with greatest fruit and vegetable outlet density had 2% (95% CI: -22, 21) lower odds of being in a higher fruit and vegetable consumption category relative to those in areas with no shops. Although small effect sizes in environment-diet relationships cannot be discounted, this study suggests that older people are less influenced by physical characteristics of neighbourhood food environments than is suggested in the literature. The association between area income deprivation and diet may be capturing an important social aspect of neighbourhoods that influence food intake in older adults and warrants further research.

Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States.

PubMed

Chen, Zehua; Zhang, Du; Jin, Ye; Yang, Yang; Su, Neil Qiang; Yang, Weitao

2017-09-21

To describe static correlation, we develop a new approach to density functional theory (DFT), which uses a generalized auxiliary system that is of a different symmetry, such as particle number or spin, from that of the physical system. The total energy of the physical system consists of two parts: the energy of the auxiliary system, which is determined with a chosen density functional approximation (DFA), and the excitation energy from an approximate linear response theory that restores the symmetry to that of the physical system, thus rigorously leading to a multideterminant description of the physical system. The electron density of the physical system is different from that of the auxiliary system and is uniquely determined from the functional derivative of the total energy with respect to the external potential. Our energy functional is thus an implicit functional of the physical system density, but an explicit functional of the auxiliary system density. We show that the total energy minimum and stationary states, describing the ground and excited states of the physical system, can be obtained by a self-consistent optimization with respect to the explicit variable, the generalized Kohn-Sham noninteracting density matrix. We have developed the generalized optimized effective potential method for the self-consistent optimization. Among options of the auxiliary system and the associated linear response theory, reformulated versions of the particle-particle random phase approximation (pp-RPA) and the spin-flip time-dependent density functional theory (SF-TDDFT) are selected for illustration of principle. Numerical results show that our multireference DFT successfully describes static correlation in bond dissociation and double bond rotation.

Return to Function, Complication, and Reoperation Rates Following Primary Pectoralis Major Tendon Repair in Military Service Members.

PubMed

Nute, Drew W; Kusnezov, Nicholas; Dunn, John C; Waterman, Brian R

2017-01-04

Pectoralis major tendon ruptures have become increasingly common injuries among young, active individuals over the past 30 years; however, there is presently a paucity of reported outcome data. We investigated the ability to return to full preoperative level of function, complications, reoperation rates, and risk factors for failure following surgical repair of the pectoralis major tendon in a cohort of young, highly active individuals. All U.S. active-duty military patients undergoing pectoralis major tendon repair between 2008 and 2013 were identified from the Military Health System using the Management Analysis and Reporting Tool (M2). Demographic characteristics, injury characteristics, and trends in preoperative and postoperative self-reported pain scale (0 to 10) and strength were extracted. The ability to return to the full preoperative level of function and rates of rerupture and reoperation were the primary outcome measures. Univariate analysis followed by multivariate analysis identified significant variables. A total of 257 patients with pectoralis major tendon repair were identified with a mean follow-up (and standard deviation) of 47.8 ± 17 months (range, 24 to 90 months). At the time of the latest follow-up, 242 patients (94%) were able to return to the full preoperative level of military function. Fifteen patients (5.8%) were unable to return to duty because of persistent upper-extremity disability. A total of 15 reruptures occurred in 14 patients (5.4%). Increasing body mass index and active psychiatric conditions were significant predictors of inability to return to function (odds ratio, 1.56 [p = 0.0001] for increasing body mass index; and odds ratio, 6.59 [p = 0.00165] for active psychiatric conditions) and total failure (odds ratio, 1.26 [p = 0.0012] for increasing body mass index; and odds ratio, 2.73 [p = 0.0486] for active psychiatric conditions). We demonstrate that 94% of patients were able to return to the full preoperative level of function within active military duty following surgical repair of pectoralis major tendon rupture and 5.4% of patients experienced rerupture after primary repair. Increasing body mass index and active psychiatric diagnoses are significant risk factors for an inability to return to function and postoperative failures. Therapeutic Level IV. See Instructions for Authors for a complete description of levels of evidence.

Poverty, population density, and the epidemiology of burns in young children from Mexico treated at a U.S. pediatric burn facility.

PubMed

Patel, Dipen D; Rosenberg, Marta; Rosenberg, Laura; Foncerrada, Guillermo; Andersen, Clark R; Capek, Karel D; Leal, Jesus; Lee, Jong O; Jimenez, Carlos; Branski, Ludwik; Meyer, Walter J; Herndon, David N

2018-08-01

Children 5 and younger are at risk for sustaining serious burn injuries. The causes of burns vary depending on demographic, cultural and socioeconomic variables. At this pediatric burn center we provided medical care to children from Mexico with severe injuries. The purpose of this study was to understand the impact of demographic distribution and modifiable risk factors of burns in young children to help guide prevention. A retrospective chart review was performed with children 5 and younger from Mexico who were injured from 2000-2013. The medical records of 447 acute patients were reviewed. Frequency counts and percentages were used to identify geographic distribution and calculate incidence of burns. Microsoft Powermap software was used to create a geographical map of Mexico based on types of burns. A binomial logistic regression was used to model the incidence of flame burns as opposed to scald burns in each state with relation to population density and poverty percentage. In all statistical tests, alpha=0.05 for a 95% level of confidence. Burns were primarily caused by flame and scald injuries. Admissions from flame injuries were mainly from explosions of propane tanks and gas lines and house fires. Flame injuries were predominantly from the states of Jalisco, Chihuahua, and Distrito Federal. Scalds were attributed to falling in large containers of hot water or food on the ground, and spills of hot liquids. Scald injuries were largely from the states of Oaxaca, Distrito Federal, and Hidalgo. The odds of a patient having flame burns were significantly associated with poverty percentage (p<0.0001) and population density (p=0.0085). Increasing levels of poverty led to decrease in odds of a flame burn, but an increase in the odds of scald burns. Similarly, we found that increasing population density led to a decrease in the odds of a flame burn, but an increase in the odds of a scald burn. Burns in young children from Mexico who received medical care at this pediatric burn center were attributed to flame and scalds. Potential demographic associations have been identified. Different states in Mexico have diverse cultural and socioeconomic variables that may influence the etiology of burns in young children and this information may help efficiently tailor burn prevention campaigns for burn prevention efforts in each region. This information will be used to develop and help modify existing prevention campaigns. Copyright © 2018 Elsevier Ltd and ISBI. All rights reserved.

Multiphoton ionization of many-electron atoms and highly-charged ions in intense laser fields: a relativistic time-dependent density functional theory approach

NASA Astrophysics Data System (ADS)

Tumakov, Dmitry A.; Telnov, Dmitry A.; Maltsev, Ilia A.; Plunien, Günter; Shabaev, Vladimir M.

2017-10-01

We develop an efficient numerical implementation of the relativistic time-dependent density functional theory (RTDDFT) to study multielectron highly-charged ions subject to intense linearly-polarized laser fields. The interaction with the electromagnetic field is described within the electric dipole approximation. The resulting time-dependent relativistic Kohn-Sham (RKS) equations possess an axial symmetry and are solved accurately and efficiently with the help of the time-dependent generalized pseudospectral method. As a case study, we calculate multiphoton ionization probabilities of the neutral argon atom and argon-like xenon ion. Relativistic effects are assessed by comparison of our present results with existing non-relativistic data.

Nonopioid substance use disorders and opioid dose predict therapeutic opioid addiction.

PubMed

Huffman, Kelly L; Shella, Elizabeth R; Sweis, Giries; Griffith, Sandra D; Scheman, Judith; Covington, Edward C

2015-02-01

Limited research examines the risk of therapeutic opioid addiction (TOA) in patients with chronic noncancer pain. This study examined TOA among 199 patients undergoing long-term opioid therapy at the time of admission to a pain rehabilitation program. It was hypothesized that nonopioid substance use disorders and opioid dosage would predict TOA. Daily mean opioid dose was 132.85 mg ± 175.39. Patients with nonopioid substance use disorders had 28 times the odds (odds ratio [OR] = 28.58; 95% confidence interval [CI] = 10.86, 75.27) of having TOA. Each 50-mg increase in opioid dose nearly doubled the odds of TOA (OR = 1.73; 95% CI = 1.29, 2.32). A 100-mg increase was associated with a 3-fold increase in odds (OR = 3.00; 95% CI = 1.67, 5.41). Receiver operating characteristic analysis revealed that opioid dose was a moderately accurate predictor (area under the curve = .75; 95% CI = .68, .82) of TOA. The sensitivity (.70) and specificity (.68) of opioid dose in predicting TOA was maximized at 76.10 mg; in addition, 46.00 mg yielded 80% sensitivity in identifying TOA. These results underscore the importance of obtaining a substance use history prior to prescribing and suggest a low screening threshold for TOA in patients who use opioids in the absence of improvement in pain or functional impairment. This article examines TOA in patients with chronic noncancer pain undergoing long-term opioid therapy. Results suggest that patients should be screened for nonopioid substance use disorders prior to prescribing. In the absence of improvement in pain or function, there is a low threshold (∼50 mg daily opioid dose) for addiction screening. Copyright © 2015 American Pain Society. Published by Elsevier Inc. All rights reserved.

Reports of chronic pain in childhood and adolescence among patients at a tertiary care pain clinic.

PubMed

Hassett, Afton L; Hilliard, Paul E; Goesling, Jenna; Clauw, Daniel J; Harte, Steven E; Brummett, Chad M

2013-11-01

Although chronic pain in childhood can last into adulthood, few studies have evaluated the characteristics of adults with chronic pain who report childhood chronic pain. Thus, 1,045 new patients (mean age, 49.5 ± 15.4) at an academic tertiary care pain clinic were prospectively evaluated using validated self-report questionnaires. Patients also responded to questions about childhood pain. We found that almost 17% (n = 176) of adult chronic pain patients reported a history of chronic pain in childhood or adolescence, with close to 80% indicating that the pain in childhood continues today. Adults reporting childhood chronic pain were predominantly female (68%), commonly reported widespread pain (85%), and had almost 3 times the odds of meeting survey criteria for fibromyalgia (odds ratio [OR] = 2.94, 95% confidence interval [CI] = 2.04-4.23) than those denying childhood chronic pain. Similarly, those with childhood pain had twice the odds of having biological relatives with chronic pain (OR = 2.03, 95% CI = 1.39-2.96) and almost 3 times the odds of having relatives with psychiatric illness (OR = 2.85, 95% CI = 1.97-4.11). Lastly, compared to patients who did not report childhood chronic pain, those who did were more likely to use neuropathic descriptors for their pain (OR = 1.82, 95% CI = 1.26-2.64), have slightly worse functional status (B = -2.12, t = -3.10, P = .002), and have increased anxiety (OR = 1.77, 95% CI = 1.24-2.52). Our study revealed that 1 in 6 adult pain patients reported pain that dated back to childhood or adolescence. In such patients, evidence suggested that their pain was more likely to be widespread, neuropathic in nature, and accompanied by psychological comorbidities and decreased functional status. Copyright © 2013 American Pain Society. Published by Elsevier Inc. All rights reserved.

Irreducible Green's functions method for a quantum dot coupled to metallic and superconducting leads

NASA Astrophysics Data System (ADS)

Górski, Grzegorz; Kucab, Krzysztof

2017-05-01

Using irreducible Green's functions (IGF) method we analyse the Coulomb interaction dependence of the spectral functions and the transport properties of a quantum dot coupled to isotropic superconductor and metallic leads (SC-QD-N). The irreducible Green's functions method is the modification of classical equation of motion technique. The IGF scheme is based on differentiation of double-time Green's functions, both over the primary and secondary times. The IGF method allows to obtain the spectral functions for equilibrium and non-equilibrium impurity Anderson model used for SC-QD-N system. By the numerical computations, we show the change of spectral and the anomalous densities under the influence of the Coulomb interactions. The observed sign change of the anomalous spectral density can be used as the criterion of the SC singlet-Kondo singlet transition.

A H-infinity Fault Detection and Diagnosis Scheme for Discrete Nonlinear System Using Output Probability Density Estimation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang Yumin; Lum, Kai-Yew; Wang Qingguo

In this paper, a H-infinity fault detection and diagnosis (FDD) scheme for a class of discrete nonlinear system fault using output probability density estimation is presented. Unlike classical FDD problems, the measured output of the system is viewed as a stochastic process and its square root probability density function (PDF) is modeled with B-spline functions, which leads to a deterministic space-time dynamic model including nonlinearities, uncertainties. A weighting mean value is given as an integral function of the square root PDF along space direction, which leads a function only about time and can be used to construct residual signal. Thus,more » the classical nonlinear filter approach can be used to detect and diagnose the fault in system. A feasible detection criterion is obtained at first, and a new H-infinity adaptive fault diagnosis algorithm is further investigated to estimate the fault. Simulation example is given to demonstrate the effectiveness of the proposed approaches.« less

A H-infinity Fault Detection and Diagnosis Scheme for Discrete Nonlinear System Using Output Probability Density Estimation

NASA Astrophysics Data System (ADS)

Zhang, Yumin; Wang, Qing-Guo; Lum, Kai-Yew

2009-03-01

In this paper, a H-infinity fault detection and diagnosis (FDD) scheme for a class of discrete nonlinear system fault using output probability density estimation is presented. Unlike classical FDD problems, the measured output of the system is viewed as a stochastic process and its square root probability density function (PDF) is modeled with B-spline functions, which leads to a deterministic space-time dynamic model including nonlinearities, uncertainties. A weighting mean value is given as an integral function of the square root PDF along space direction, which leads a function only about time and can be used to construct residual signal. Thus, the classical nonlinear filter approach can be used to detect and diagnose the fault in system. A feasible detection criterion is obtained at first, and a new H-infinity adaptive fault diagnosis algorithm is further investigated to estimate the fault. Simulation example is given to demonstrate the effectiveness of the proposed approaches.

Molecular properties via a subsystem density functional theory formulation: a common framework for electronic embedding.

PubMed

Höfener, Sebastian; Gomes, André Severo Pereira; Visscher, Lucas

2012-01-28

In this article, we present a consistent derivation of a density functional theory (DFT) based embedding method which encompasses wave-function theory-in-DFT (WFT-in-DFT) and the DFT-based subsystem formulation of response theory (DFT-in-DFT) by Neugebauer [J. Neugebauer, J. Chem. Phys. 131, 084104 (2009)] as special cases. This formulation, which is based on the time-averaged quasi-energy formalism, makes use of the variation Lagrangian techniques to allow the use of non-variational (in particular: coupled cluster) wave-function-based methods. We show how, in the time-independent limit, we naturally obtain expressions for the ground-state DFT-in-DFT and WFT-in-DFT embedding via a local potential. We furthermore provide working equations for the special case in which coupled cluster theory is used to obtain the density and excitation energies of the active subsystem. A sample application is given to demonstrate the method. © 2012 American Institute of Physics

Care coordination, the family-centered medical home, and functional disability among children with special health care needs.

PubMed

Litt, Jonathan S; McCormick, Marie C

2015-01-01

Children with special health care needs (CSHCN) are at increased risk for functional disabilities. Care coordination has been shown to decrease unmet health service use but has yet been shown to improve functional status. We hypothesize that care coordination services lower the odds of functional disability for CSHCN and that this effect is greater within the context of a family-centered medical home. A secondary objective was to test the mediating effect of unmet care needs on functional disability. Our sample included children ages 0 to 17 years participating the 2009-2010 National Survey of Children with Special Health Care Needs. Care coordination, unmet needs, and disability were measured by parent report. We used logistic regression models with covariate adjustment for confounding and a mediation analysis approach for binary outcomes to assess the effect of unmet needs. There were 34,459 children in our sample. Care coordination was associated with lower odds of having a functional disability (adjusted odds ratio 0.82, 95% confidence interval 0.77, 0.88). This effect was greater for care coordination in the context of a medical home (adjusted odds ratio 0.71, 95% confidence interval 0.66, 0.76). The relationship between care coordination and functional disability was mediated by reducing unmet services. Care coordination is associated with lower odds of functional disability among CSHCN, especially when delivered in the setting of a family-centered medical home. Reducing unmet service needs mediates this effect. Our findings support a central role for coordination services in improving outcomes for vulnerable children. Copyright © 2015 Academic Pediatric Association. Published by Elsevier Inc. All rights reserved.

Mechanisms behind the failure of residents' longitudinal primary care to promote disclosure and discussion of psychosocial issues.

PubMed

Wissow, Lawrence S; Roter, Debra; Larson, Susan M; Wang, Mei-Cheng; Hwang, Wei-Ting; Johnson, Rachel; Luo, Xianghua

2002-07-01

Longitudinality (care by a single physician over time) and continuity (receipt of most care from a single physician) are believed to enhance patient-physician relationships and facilitate disclosure of emotional distress, but some studies suggest this potential goes unrealized. To determine whether care in a pediatric residents' continuity clinic promotes, over time, increased discussion, disclosure, and detection of parents' social and emotional distress and to understand physicians' communication behaviors underlying changes with time. Longitudinal, observational study of parent-physician interaction over the course of 1 year. One hundred ninety parents (90% African American) and their infants' primary care physicians (31 [4 Asians and 27 whites] first- and second-year pediatric residents). Frequency with which parents and physicians raised topics related to parental mood and family or social functioning; proportion of distressed parents discussing mood or functioning; and physicians' detection of parent distress. Physician initiation of psychosocial topics fell in the course of longitudinal relationships (odds of initiation in visits > or =6 vs odds of initiation in visits 1-5 = 0.46 [95% confidence limits, 0.31%, 0.67%]); parent initiation did not change over time nor was it increased by greater levels of continuity. Length of relationship was not associated with increased physician detection of parental distress or with increased rates of disclosure by distressed parents. Physicians' positively framed leading questions, and their avoidant responses to prior parental disclosures were significantly associated with decreased odds of problem disclosure. In contrast, visits in which parents or physicians raised psychosocial topics were characterized, on average, by 40% higher levels of physicians' "patient-centeredness" (increases of about 100 utterances per visit [95% confidence limits, 65.7%, 133.9%]). Longitudinal relationships between residents and patients may not be sufficient to promote the discussion, disclosure, and detection of psychosocial issues. Training in communication skills may help residents achieve the potential and goals of longitudinal care.

Individual and Joint Associations of Methylenetetrahydrofolate Reductase C677T Genotype and Plasma Homocysteine With Dyslipidemia in a Chinese Population With Hypertension.

PubMed

Liu, Yanhong; Li, Kang; Venners, Scott A; Hsu, Yi-Hsiang; Jiang, Shanqun; Weinstock, Justin; Wang, Binyan; Tang, Genfu; Xu, Xiping

2017-04-01

We aimed to examine the cross-sectional associations of plasma total homocysteine (tHcy) concentrations and methylenetetrahydrofolate reductase ( MTHFR) C677T genotype with dyslipidemia. A total of 231 patients with mild-to-moderate essential hypertension were enrolled from the Huoqiu and Yuexi communities in Anhui Province, China. Plasma tHcy levels were measured by high-performance liquid chromatography. Genotyping was performed by TaqMan allelic discrimination technique. Compared with MTHFR 677 CC + CT genotype carriers, TT genotype carriers had higher odds of hypercholesterolemia (adjusted odds ratio [OR] [95% confidence interval (CI)]: 2.7 [1.4-5.2]; P = .004) and higher odds of abnormal low-density lipoprotein cholesterol (adjusted OR [95% CI]: 2.3 [1.1-4.8]; P = .030). The individuals with the TT genotype had higher concentrations of log(tHcy) than those with the 677 CC + CT genotype (adjusted β [standard error]: .2 [0.03]; P < .001). Patients with tHcy ≥ 10 μmol/L had significantly higher odds of hypercholesterolemia (adjusted OR [95% CI]: 2.4 [1.2-4.7]; P = .010). Furthermore, patients with both the TT genotype and the tHcy ≥ 10 μmol/L had the highest odds of hypercholesterolemia (adjusted OR [95% CI]: 4.1 [1.8-9.4]; P = .001) and low-density lipoprotein cholesterol (adjusted OR [95% CI]: 2.4 [1.0-6.0]; P = .064). This study suggests that both tHcy and the MTHFR C677T gene polymorphism may be important determinants of the incidence of dyslipidemia in Chinese patients with essential hypertension. Further studies are needed to confirm the role of tHcy and the MTHFR C677T mutation in the development of dyslipidemia in a larger sample.

A new time dependent density functional algorithm for large systems and plasmons in metal clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baseggio, Oscar; Fronzoni, Giovanna; Stener, Mauro, E-mail: stener@univ.trieste.it

2015-07-14

A new algorithm to solve the Time Dependent Density Functional Theory (TDDFT) equations in the space of the density fitting auxiliary basis set has been developed and implemented. The method extracts the spectrum from the imaginary part of the polarizability at any given photon energy, avoiding the bottleneck of Davidson diagonalization. The original idea which made the present scheme very efficient consists in the simplification of the double sum over occupied-virtual pairs in the definition of the dielectric susceptibility, allowing an easy calculation of such matrix as a linear combination of constant matrices with photon energy dependent coefficients. The methodmore » has been applied to very different systems in nature and size (from H{sub 2} to [Au{sub 147}]{sup −}). In all cases, the maximum deviations found for the excitation energies with respect to the Amsterdam density functional code are below 0.2 eV. The new algorithm has the merit not only to calculate the spectrum at whichever photon energy but also to allow a deep analysis of the results, in terms of transition contribution maps, Jacob plasmon scaling factor, and induced density analysis, which have been all implemented.« less

A Wigner Monte Carlo approach to density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sellier, J.M., E-mail: jeanmichel.sellier@gmail.com; Dimov, I.

2014-08-01

In order to simulate quantum N-body systems, stationary and time-dependent density functional theories rely on the capacity of calculating the single-electron wave-functions of a system from which one obtains the total electron density (Kohn–Sham systems). In this paper, we introduce the use of the Wigner Monte Carlo method in ab-initio calculations. This approach allows time-dependent simulations of chemical systems in the presence of reflective and absorbing boundary conditions. It also enables an intuitive comprehension of chemical systems in terms of the Wigner formalism based on the concept of phase-space. Finally, being based on a Monte Carlo method, it scales verymore » well on parallel machines paving the way towards the time-dependent simulation of very complex molecules. A validation is performed by studying the electron distribution of three different systems, a Lithium atom, a Boron atom and a hydrogenic molecule. For the sake of simplicity, we start from initial conditions not too far from equilibrium and show that the systems reach a stationary regime, as expected (despite no restriction is imposed in the choice of the initial conditions). We also show a good agreement with the standard density functional theory for the hydrogenic molecule. These results demonstrate that the combination of the Wigner Monte Carlo method and Kohn–Sham systems provides a reliable computational tool which could, eventually, be applied to more sophisticated problems.« less

Hypoxia-inducible vascular endothelial growth factor gene therapy using the oxygen-dependent degradation domain in myocardial ischemia.

PubMed

Kim, Hyun Ah; Lim, Soyeon; Moon, Hyung-Ho; Kim, Sung Wan; Hwang, Ki-Chul; Lee, Minhyung; Kim, Sun Hwa; Choi, Donghoon

2010-10-01

A hypoxia-inducible VEGF expression system with the oxygen-dependent degradation (ODD) domain was constructed and tested to be used in gene therapy for ischemic myocardial disease. Luciferase and VEGF expression vector systems were constructed with or without the ODD domain: pEpo-SV-Luc (or pEpo-SV-VEGF) and pEpo-SV-Luc-ODD (or pEpo-SV-VEGF-ODD). In vitro gene expression efficiency of each vector type was evaluated in HEK 293 cells under both hypoxic and normoxic conditions. The amount of VEGF protein was estimated by ELISA. The VEGF expression vectors with or without the ODD domain were injected into ischemic rat myocardium. Fibrosis, neovascularization, and cardiomyocyte apoptosis were assessed using Masson's trichrome staining, α-smooth muscle actin (α-SMA) immunostaining, and the TUNEL assay, respectively. The plasmid vectors containing ODD significantly improved the expression level of VEGF protein in hypoxic conditions. The enhancement of VEGF protein production was attributed to increased protein stability due to oxygen deficiency. In a rat model of myocardial ischemia, the pEpo-SV-VEGF-ODD group exhibited less myocardial fibrosis, higher microvessel density, and less cardiomyocyte apoptosis compared to the control groups (saline and pEpo-SV-VEGF treatments). An ODD-mediated VEGF expression system that facilitates VEGF-production under hypoxia may be useful in the treatment of ischemic heart disease.

Numerical simulations of strongly correlated electron and spin systems

NASA Astrophysics Data System (ADS)

Changlani, Hitesh Jaiprakash

Developing analytical and numerical tools for strongly correlated systems is a central challenge for the condensed matter physics community. In the absence of exact solutions and controlled analytical approximations, numerical techniques have often contributed to our understanding of these systems. Exact Diagonalization (ED) requires the storage of at least two vectors the size of the Hilbert space under consideration (which grows exponentially with system size) which makes it affordable only for small systems. The Density Matrix Renormalization Group (DMRG) uses an intelligent Hilbert space truncation procedure to significantly reduce this cost, but in its present formulation is limited to quasi-1D systems. Quantum Monte Carlo (QMC) maps the Schrodinger equation to the diffusion equation (in imaginary time) and only samples the eigenvector over time, thereby avoiding the memory limitation. However, the stochasticity involved in the method gives rise to the "sign problem" characteristic of fermion and frustrated spin systems. The first part of this thesis is an effort to make progress in the development of a numerical technique which overcomes the above mentioned problems. We consider novel variational wavefunctions, christened "Correlator Product States" (CPS), that have a general functional form which hopes to capture essential correlations in the ground states of spin and fermion systems in any dimension. We also consider a recent proposal to modify projector (Green's Function) Quantum Monte Carlo to ameliorate the sign problem for realistic and model Hamiltonians (such as the Hubbard model). This exploration led to our own set of improvements, primarily a semistochastic formulation of projector Quantum Monte Carlo. Despite their limitations, existing numerical techniques can yield physical insights into a wide variety of problems. The second part of this thesis considers one such numerical technique - DMRG - and adapts it to study the Heisenberg antiferromagnet on a generic tree graph. Our attention turns to a systematic numerical and semi-analytical study of the effect of local even/odd sublattice imbalance on the low energy spectrum of antiferromagnets on regular Cayley trees. Finally, motivated by previous experiments and theories of randomly diluted antiferromagnets (where an even/odd sublattice imbalance naturally occurs), we present our study of the Heisenberg antiferromagnet on the Cayley tree at the percolation threshold. Our work shows how to detect "emergent" low energy degrees of freedom and compute the effective interactions between them by using data from DMRG calculations.

Time-dependent quantum transport: An efficient method based on Liouville-von-Neumann equation for single-electron density matrix

NASA Astrophysics Data System (ADS)

Xie, Hang; Jiang, Feng; Tian, Heng; Zheng, Xiao; Kwok, Yanho; Chen, Shuguang; Yam, ChiYung; Yan, YiJing; Chen, Guanhua

2012-07-01

Basing on our hierarchical equations of motion for time-dependent quantum transport [X. Zheng, G. H. Chen, Y. Mo, S. K. Koo, H. Tian, C. Y. Yam, and Y. J. Yan, J. Chem. Phys. 133, 114101 (2010), 10.1063/1.3475566], we develop an efficient and accurate numerical algorithm to solve the Liouville-von-Neumann equation. We solve the real-time evolution of the reduced single-electron density matrix at the tight-binding level. Calculations are carried out to simulate the transient current through a linear chain of atoms, with each represented by a single orbital. The self-energy matrix is expanded in terms of multiple Lorentzian functions, and the Fermi distribution function is evaluated via the Padè spectrum decomposition. This Lorentzian-Padè decomposition scheme is employed to simulate the transient current. With sufficient Lorentzian functions used to fit the self-energy matrices, we show that the lead spectral function and the dynamics response can be treated accurately. Compared to the conventional master equation approaches, our method is much more efficient as the computational time scales cubically with the system size and linearly with the simulation time. As a result, the simulations of the transient currents through systems containing up to one hundred of atoms have been carried out. As density functional theory is also an effective one-particle theory, the Lorentzian-Padè decomposition scheme developed here can be generalized for first-principles simulation of realistic systems.

Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sato, Shunsuke A.; Taniguchi, Yasutaka; Department of Medical and General Sciences, Nihon Institute of Medical Science, 1276 Shimogawara, Moroyama-Machi, Iruma-Gun, Saitama 350-0435

2015-12-14

We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functionalmore » which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.« less

Regulation of Plasmodium yoelii oocyst development by strain- and stage-specific small-subunit rRNA.

PubMed

Qi, Yanwei; Zhu, Feng; Eastman, Richard T; Fu, Young; Zilversmit, Martine; Pattaradilokrat, Sittiporn; Hong, Lingxian; Liu, Shengfa; McCutchan, Thomas F; Pan, Weiqing; Xu, Wenyue; Li, Jian; Huang, Fusheng; Su, Xin-zhuan

2015-03-10

One unique feature of malaria parasites is the differential transcription of structurally distinct rRNA (rRNA) genes at different developmental stages: the A-type genes are transcribed mainly in asexual stages, whereas the S-type genes are expressed mostly in sexual or mosquito stages. Conclusive functional evidence of different rRNAs in regulating stage-specific parasite development, however, is still absent. Here we performed genetic crosses of Plasmodium yoelii parasites with one parent having an oocyst development defect (ODD) phenotype and another producing normal oocysts to identify the gene(s) contributing to the ODD. The parent with ODD--characterized as having small oocysts and lacking infective sporozoites--was obtained after introduction of a plasmid with a green fluorescent protein gene into the parasite genome and subsequent passages in mice. Quantitative trait locus analysis of genome-wide microsatellite genotypes of 48 progeny from the crosses linked an ~200-kb segment on chromosome 6 containing one of the S-type genes (D-type small subunit rRNA gene [D-ssu]) to the ODD. Fine mapping of the plasmid integration site, gene expression pattern, and gene knockout experiments demonstrated that disruption of the D-ssu gene caused the ODD phenotype. Interestingly, introduction of the D-ssu gene into the same parasite strain (self), but not into a different subspecies, significantly affected or completely ablated oocyst development, suggesting a stage- and subspecies (strain)-specific regulation of oocyst development by D-ssu. This study demonstrates that P. yoelii D-ssu is essential for normal oocyst and sporozoite development and that variation in the D-ssu sequence can have dramatic effects on parasite development. Malaria parasites are the only known organisms that express structurally distinct rRNA genes at different developmental stages. The differential expression of these genes suggests that they play unique roles during the complex life cycle of the parasites. Conclusive functional proof of different rRNAs in regulating parasite development, however, is still absent or controversial. Here we functionally demonstrate for the first time that a stage-specifically expressed D-type small-subunit rRNA gene (D-ssu) is essential for oocyst development of the malaria parasite Plasmodium yoelii in the mosquito. This study also shows that variations in D-ssu sequence and/or the timing of transcription may have profound effects on parasite oocyst development. The results show that in addition to protein translation, rRNAs of malaria parasites also regulate parasite development and differentiation in a strain-specific manner, which can be explored for controlling parasite transmission. Copyright © 2015 Qi et al.

Cognitive-motivational deficits in ADHD: development of a classification system.

PubMed

Gupta, Rashmi; Kar, Bhoomika R; Srinivasan, Narayanan

2011-01-01

The classification systems developed so far to detect attention deficit/hyperactivity disorder (ADHD) do not have high sensitivity and specificity. We have developed a classification system based on several neuropsychological tests that measure cognitive-motivational functions that are specifically impaired in ADHD children. A total of 240 (120 ADHD children and 120 healthy controls) children in the age range of 6-9 years and 32 Oppositional Defiant Disorder (ODD) children (aged 9 years) participated in the study. Stop-Signal, Task-Switching, Attentional Network, and Choice Delay tests were administered to all the participants. Receiver operating characteristic (ROC) analysis indicated that percentage choice of long-delay reward best classified the ADHD children from healthy controls. Single parameters were not helpful in making a differential classification of ADHD with ODD. Multinominal logistic regression (MLR) was performed with multiple parameters (data fusion) that produced improved overall classification accuracy. A combination of stop-signal reaction time, posterror-slowing, mean delay, switch cost, and percentage choice of long-delay reward produced an overall classification accuracy of 97.8%; with internal validation, the overall accuracy was 92.2%. Combining parameters from different tests of control functions not only enabled us to accurately classify ADHD children from healthy controls but also in making a differential classification with ODD. These results have implications for the theories of ADHD.

Emergency department visits of young children and long-term exposure to neighbourhood smoke from household heating - The Growing Up in New Zealand child cohort study.

PubMed

Lai, Hak Kan; Berry, Sarah D; Verbiest, Marjolein E A; Tricker, Peter J; Atatoa Carr, Polly E; Morton, Susan M B; Grant, Cameron C

2017-12-01

In developed countries, exposure to wood or coal smoke occurs predominantly from neighbourhood emissions arising from household heating. The effect of this exposure on child health is not well characterized. Within a birth cohort study in New Zealand we assessed healthcare events associated with exposure to neighbourhood smoke from household heating. Our outcome measure was non-accidental presentations to hospital emergency departments (ED) before age three years. We matched small area-level census information with the geocoded home locations to measure the density of household heating with wood or coal in the neighbourhood and applied a time-weighted average exposure method to account for residential mobility. We then used hierarchical multiple logistic regression to assess the independence of associations of this exposure with ED presentations adjusted for gender, ethnicity, birth weight, breastfeeding, immunizations, number of co-habiting smokers, wood or coal heating at home, bedroom mold, household- and area-level deprivation and rurality. The adjusted odds ratio of having a non-accidental ED visit was 1.07 [95%CI: 1.03-1.12] per wood or coal heating household per hectare. We found a linear dose-response relationship (p-value for trend = 0.024) between the quartiles of exposure (1st as reference) and the same outcome (odds ratio in 2nd to 4th quartiles: 1.14 [0.95-1.37], 1.28 [1.06-1.54], 1.32 [1.09-1.60]). Exposure to neighbourhoods with higher density of wood or coal smoke-producing households is associated with an increased odds of ED visits during early childhood. Policies that reduce smoke pollution from domestic heating by as little as one household per hectare using solid fuel burners could improve child health. Copyright © 2017 Elsevier Ltd. All rights reserved.

Optical spectrum of proflavine and its ions

NASA Astrophysics Data System (ADS)

Bonaca, A.; Bilalbegović, G.

2010-06-01

Motivated by possible astrophysical and biological applications we calculate visible and near UV spectral lines of proflavine (C13H11N3, 3,6-diaminoacridine) in vacuum, as well as its anion, cation, and dication. The pseudopotential density functional and time-dependent density functional methods are used. We find a good agreement in spectral line positions calculated by two real-time propagation methods and the Lanczos chain method. Spectra of proflavine and its ions show characteristic UV lines which are good candidates for a detection of these molecules in interstellar space and various biological processes.

Computational study of AuSi{sub n} (n=1-9) nanoalloy clusters invoking DFT based descriptors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ranjan, Prabhat; Kumar, Ajay; Chakraborty, Tanmoy, E-mail: tanmoy.chakraborty@jaipur.manipal.edu, E-mail: tanmoychem@gmail.com

2016-04-13

Nanoalloy clusters formed between Au and Si are topics of great interest today from both scientific and technological point of view. Due to its remarkable catalytic, electronic, mechanical and magnetic properties Au-Si nanoalloy clusters have extensive applications in the field of microelectronics, catalysis, biomedicine, and jewelry industry. Density Functional Theory (DFT) is a new paradigm of quantum mechanics, which is very much popular to study the electronic properties of materials. Conceptual DFT based descriptors have been invoked to correlate the experimental properties of nanoalloy clusters. In this venture, we have systematically investigated AuSi{sub n} (n=1-9) nanoalloy clusters in the theoreticalmore » frame of the B3LYP exchange correlation. The experimental properties of AuSi{sub n} (n=1-9) nanoalloy clusters are correlated in terms of DFT based descriptors viz. HOMO-LUMO gap, Electronegativity (χ), Global Hardness (η), Global Softness (S) and Electrophilicity Index (ω). The calculated HOMO-LUMO gap exhibits interesting odd-even alteration behaviour, indicating that even numbered clusters possess higher stability as compare to their neighbour odd numbered clusters. This study also reflects a very well agreement between experimental bond length and computed data.« less

Peierls instability as the insulating origin of the Na/Si(111)-(3 × 1) surface with a Na coverage of 2/3 monolayers

NASA Astrophysics Data System (ADS)

Kang, Myung Ho; Kwon, Se Gab; Jung, Sung Chul

2018-03-01

Density functional theory (DFT) calculations are used to investigate the insulating origin of the Na/Si(111)-(3 × 1) surface with a Na coverage of 2/3 monolayers. In the coverage definition, one monolayer refers to one Na atom per surface Si atom, so this surface contains an odd number of electrons (i.e., three Si dangling-bond electrons plus two Na electrons) per 3 × 1 unit cell. Interestingly, this odd-electron surface has been ascribed to a Mott-Hubbard insulator to account for the measured insulating band structure with a gap of about 0.8 eV. Here, we instead propose a Peierls instability as the origin of the experimental band gap. The concept of Peierls instability is fundamental in one-dimensional metal systems but has not been taken into account in previous studies of this surface. Our DFT calculations demonstrate that the linear chain structure of Si dangling bonds in this surface is energetically unstable with respect to a × 2 buckling modulation, and the buckling-induced band gap of 0.79 eV explains well the measured insulating nature.

Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tu, Guangde; Rinkevicius, Zilvinas; Vahtras, Olav

We outline an approach within time-dependent density functional theory that predicts x-ray spectra on an absolute scale. The approach rests on a recent formulation of the resonant-convergent first-order polarization propagator [P. Norman et al., J. Chem. Phys. 123, 194103 (2005)] and corrects for the self-interaction energy of the core orbital. This polarization propagator approach makes it possible to directly calculate the x-ray absorption cross section at a particular frequency without explicitly addressing the excited-state spectrum. The self-interaction correction for the employed density functional accounts for an energy shift of the spectrum, and fully correlated absolute-scale x-ray spectra are thereby obtainedmore » based solely on optimization of the electronic ground state. The procedure is benchmarked against experimental spectra of a set of small organic molecules at the carbon, nitrogen, and oxygen K edges.« less

Association Between Neighborhood-Level Smoking and Individual Smoking Risk: Maternal Smoking Among Latina Women in Pennsylvania.

PubMed

Chesnokova, Arina; French, Benjamin; Weibe, Douglas; Camenga, Deepa R; Yun, Katherine

2015-01-01

We examined whether or not high maternal smoking rates at the neighborhood level increase the likelihood of individual smoking by Latina women in the three months prior to and during pregnancy, independent of other individual and neighborhood factors. This study was observational in nature, using linked vital statistics records for 24,443 Latina women in Pennsylvania (2009-2010) and U.S. Census data for 2,398 census tracts. We used multilevel logistic regression models to determine the individual odds of self-reported maternal smoking given different census tract-level rates of maternal smoking in the previous three years (2006-2008), adjusting for maternal and census-tract characteristics, including ethnic density, population density, and poverty. Higher levels of maternal smoking at the census-tract level were associated with increased individual odds of smoking among Latina mothers. In the fully adjusted model, a 10% increase in the neighborhood smoking rate was associated with a 1.28 (95% confidence interval 1.22, 1.34) increase in the individual odds of smoking. Latina women living in census tracts where more women have smoked during or immediately prior to pregnancy are themselves at higher risk of smoking during this period.

Ensemble Averaged Probability Density Function (APDF) for Compressible Turbulent Reacting Flows

NASA Technical Reports Server (NTRS)

Shih, Tsan-Hsing; Liu, Nan-Suey

2012-01-01

In this paper, we present a concept of the averaged probability density function (APDF) for studying compressible turbulent reacting flows. The APDF is defined as an ensemble average of the fine grained probability density function (FG-PDF) with a mass density weighting. It can be used to exactly deduce the mass density weighted, ensemble averaged turbulent mean variables. The transport equation for APDF can be derived in two ways. One is the traditional way that starts from the transport equation of FG-PDF, in which the compressible Navier- Stokes equations are embedded. The resulting transport equation of APDF is then in a traditional form that contains conditional means of all terms from the right hand side of the Navier-Stokes equations except for the chemical reaction term. These conditional means are new unknown quantities that need to be modeled. Another way of deriving the transport equation of APDF is to start directly from the ensemble averaged Navier-Stokes equations. The resulting transport equation of APDF derived from this approach appears in a closed form without any need for additional modeling. The methodology of ensemble averaging presented in this paper can be extended to other averaging procedures: for example, the Reynolds time averaging for statistically steady flow and the Reynolds spatial averaging for statistically homogeneous flow. It can also be extended to a time or spatial filtering procedure to construct the filtered density function (FDF) for the large eddy simulation (LES) of compressible turbulent reacting flows.

Strong-field ionization of Li and Be: a time-dependent density functional theory with self-interaction correction

NASA Astrophysics Data System (ADS)

Telnov, Dmitry A.; Heslar, John T.; Chu, Shih-I.

2011-11-01

In the framework of the time-dependent density functional theory, we have performed 3D calculations of multiphoton ionization of Li and Be atoms by strong near-infrared laser fields. The results for the intensity-dependent probabilities of single and double ionization are presented. We make use of the time-dependent Krieger-Li-Iafrate exchange-correlation potential with self-interaction correction (TD-KLI-SIC). Such a potential possesses an integer discontinuity which improves description of the ionization process. However, we have found that the discontinuity of the TD-KLI-SIC potential is not sufficient to reproduce characteristic feature of double ionization.

High density diffusion-free nanowell arrays.

PubMed

Takulapalli, Bharath R; Qiu, Ji; Magee, D Mitchell; Kahn, Peter; Brunner, Al; Barker, Kristi; Means, Steven; Miersch, Shane; Bian, Xiaofang; Mendoza, Alex; Festa, Fernanda; Syal, Karan; Park, Jin G; LaBaer, Joshua; Wiktor, Peter

2012-08-03

Proteomics aspires to elucidate the functions of all proteins. Protein microarrays provide an important step by enabling high-throughput studies of displayed proteins. However, many functional assays of proteins include untethered intermediates or products, which could frustrate the use of planar arrays at very high densities because of diffusion to neighboring features. The nucleic acid programmable protein array (NAPPA) is a robust in situ synthesis method for producing functional proteins just-in-time, which includes steps with diffusible intermediates. We determined that diffusion of expressed proteins led to cross-binding at neighboring spots at very high densities with reduced interspot spacing. To address this limitation, we have developed an innovative platform using photolithographically etched discrete silicon nanowells and used NAPPA as a test case. This arrested protein diffusion and cross-binding. We present confined high density protein expression and display, as well as functional protein-protein interactions, in 8000 nanowell arrays. This is the highest density of individual proteins in nanovessels demonstrated on a single slide. We further present proof of principle results on ultrahigh density protein arrays capable of up to 24000 nanowells on a single slide.

Predictors of Workplace Disability in a Premanifest Huntington's Disease Cohort.

PubMed

Goh, Anita M Y; You, Emily; Perin, Stephanie; Clay, Fiona J; Loi, Samantha; Ellis, Kathryn; Chong, Terence; Ames, David; Lautenschlager, Nicola

2018-01-01

Huntington's disease (HD) is an inherited neurodegenerative disease involving motor, cognitive, and psychiatric/behavioral impairments that will eventually affect work role functioning. Few objective data exist regarding predictors of workplace disability in HD. The authors explored the predictors of work impairment and disability in a cross-sectional cohort of 656 employed, premanifest HD (preHD) individuals. In this cohort-the majority of whom were female, urban-dwelling, married/partnered, and working full-time, with minimal cognitive impairment, good function, minimal motor abnormality, and no indication of significant mental health issues-the number of participants who reported that they had missed work due to HD was low (2.4%). However, 12% of the study sample reported experiencing impairment while working due to preHD, 12.2% reported work-related activity impairment due to preHD, and 12.7% reported impairment in their overall work ability. Higher numbers of CAG repeats on the mutant allele and having more motor symptoms were associated with significantly higher odds of experiencing workplace impairment. Importantly, several modifiable factors were also found to predict workplace disability. Specifically, higher levels of anxiety symptoms were associated with significantly higher odds of experiencing workplace impairment. Good mental and physical health served as protective factors, where good physical health was associated with 6% lower odds of experiencing impairment or missing work time and good mental health was associated with of 10%-12% lower. The results provide important new knowledge for the development of future targeted intervention trials to support preHD individuals in maintaining their work roles as long as possible.

Proportionality between Doppler noise and integrated signal path electron density validated by differenced S-X range

NASA Technical Reports Server (NTRS)

Berman, A. L.

1977-01-01

Observations of Viking differenced S-band/X-band (S-X) range are shown to correlate strongly with Viking Doppler noise. A ratio of proportionality between downlink S-band plasma-induced range error and two-way Doppler noise is calculated. A new parameter (similar to the parameter epsilon which defines the ratio of local electron density fluctuations to mean electron density) is defined as a function of observed data sample interval (Tau) where the time-scale of the observations is 15 Tau. This parameter is interpreted to yield the ratio of net observed phase (or electron density) fluctuations to integrated electron density (in RMS meters/meter). Using this parameter and the thin phase-changing screen approximation, a value for the scale size L is calculated. To be consistent with Doppler noise observations, it is seen necessary for L to be proportional to closest approach distance a, and a strong function of the observed data sample interval, and hence the time-scale of the observations.

Does breast density measured through population-based screening independently increase breast cancer risk in Asian females?

PubMed Central

Park, Boyoung; Cho, Hye Mi; Lee, Eun Hye; Song, Seunghoon; Suh, Mina; Choi, Kui Son; Kang, Bong Joo; Ko, Kyungran; Yi, Ann; Jung, Hae Kyoung; Cha, Joo Hee; Jun, Jae Kwan

2018-01-01

Purpose The purpose of this study was to investigate the effects of breast density on breast cancer risk among women screened via a nationwide mammographic screening program. Patients and methods We conducted a nested case–control study for a randomly selected population of 1,561 breast cancer patients and 6,002 matched controls from the National Cancer Screening Program. Breast density was measured and recorded by two independent radiologists using the Breast Imaging Reporting and Data System (BI-RADS). Associations between BI-RADS density and breast cancer risk were evaluated according to screening results, time elapsed since receiving non-recall results, age, and menopausal status after adjusting for possible covariates. Results Breast cancer risk for women with extremely dense breasts was five times higher (adjusted odds ratio [aOR] =5.0; 95% confidence interval [CI]) =3.7–6.7) than that for women with an almost entirely fatty breast, although the risk differed between recalled women (aOR =3.3, 95% CI =2.3–3.6) and women with non-recalled results (aOR =12.1, 95% CI =6.3–23.3, P-heterogeneity =0.001). aORs for BI-RADS categories of breast density were similar when subjects who developed cancer after showing non-recall findings during initial screening were grouped according to time until cancer diagnosis thereafter (<1 and ≥1 year). The prevalence of dense breasts was higher in younger women, and the association between a denser breast and breast cancer was stronger in younger women (heterogeneously dense breast: aOR =7.0, 95% CI =2.4–20.3, women in their 40s) than older women (aOR =2.5, 95% CI =1.1–6.0, women in their 70s or more). In addition, while the positive association remained, irrespective of menopausal status, the effect of a dense breast on breast cancer risk was stronger in premenopausal women. Conclusion This study confirmed an increased risk of breast cancer with greater breast density in Korean women which was consistent regardless of BI-RADS assessment category, time interval after initially non-recall results, and menopausal status. PMID:29343988

Probabilistic Density Function Method for Stochastic ODEs of Power Systems with Uncertain Power Input

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Peng; Barajas-Solano, David A.; Constantinescu, Emil

Wind and solar power generators are commonly described by a system of stochastic ordinary differential equations (SODEs) where random input parameters represent uncertainty in wind and solar energy. The existing methods for SODEs are mostly limited to delta-correlated random parameters (white noise). Here we use the Probability Density Function (PDF) method for deriving a closed-form deterministic partial differential equation (PDE) for the joint probability density function of the SODEs describing a power generator with time-correlated power input. The resulting PDE is solved numerically. A good agreement with Monte Carlo Simulations shows accuracy of the PDF method.

Physical function improvements and relief from fatigue and pain are associated with increased productivity at work and at home in rheumatoid arthritis patients treated with certolizumab pegol

PubMed Central

Taylor, Peter; Strand, Vibeke; Purcaru, Oana; Coteur, Geoffroy; Mease, Philip

2010-01-01

Objectives. To evaluate the association between improvements in physical function, fatigue and pain and improvements in productivity at work and at home in patients treated with certolizumab pegol (CZP) in combination with MTX. Methods. Physical function, fatigue and pain were assessed in two CZP clinical trials (Rheumatoid Arthritis PreventIon of structural Damage 1 and 2) using the HAQ-Disability Index (HAQ-DI), Fatigue Assessment Scale (FAS) and Patient Assessment of Pain, with minimal clinically important differences (MCIDs) defined as ≥0.22, ≥1 and ≥10 points, respectively. Work and home productivity were evaluated using the RA-specific Work Productivity Survey (WPS-RA). The odds of achieving an HAQ-DI, FAS or pain ‘response’ at Week 12, defined as improvements ≥MCID, were compared between CZP and control groups. Improvements in productivity at Week 12 were compared between CZP-treated HAQ-DI, FAS or pain responders and non-responders. Results. The odds of achieving improvements ≥MCID were five times higher for pain, and two to three times higher for physical function and fatigue, in patients receiving CZP vs control. Per month, responders reported significantly greater improvements in productivity at work and reduced interference of RA with their work productivity than non-responders. Responders also reported significantly greater improvements in productivity at home and participation in family, social and leisure activities. Conclusions. This study demonstrated a clear association between patient-reported improvements in physical function, fatigue and pain, and improvements in productivity both at work and home. PMID:20547658

Odd-frequency pairing in superconducting heterostructures .

NASA Astrophysics Data System (ADS)

Golubov, A. A.; Tanaka, Y.; Yokoyama, T.; Asano, Y.

2007-03-01

We present a general theory of the proximity effect in junctions between unconventional superconductors and diffusive normal metals (DN) or ferromagnets (DF). We consider all possible symmetry classes in a superconductor allowed by the Pauli principle: even-frequency spin-singlet even-parity state, even-frequency spin-triplet odd-parity state, odd-frequency spin-triplet even-parity state and odd-frequency spin-singlet odd-parity state. For each of the above states, symmetry and spectral properties of the induced pair amplitude in the DN (DF) are determined. The cases of junctions with spin-singlet s- and d-wave superconductors and spin-triplet p-wave superconductors are adressed in detail. We discuss the interplay between the proximity effect and midgap Andreev bound states arising at interfaces in unconventional (d- or p-wave) junctions. The most striking property is the odd-frequency symmetry of the pairing amplitude induced in DN (DF) in contacts with p-wave superconductors. This leads to zero-energy singularity in the density of states and to anomalous screening of an external magnetic field. Peculiarities of Josephson effect in d- or p-wave junctions are discussed. Experiments are suggested to detect an order parameter symmetry using heterostructures with unconventional superconductors.

Controlling plasma properties under differing degrees of electronegativity using odd harmonic dual frequency excitation

NASA Astrophysics Data System (ADS)

Gibson, Andrew R.; Gans, Timo

2017-11-01

The charged particle dynamics in low-pressure oxygen plasmas excited by odd harmonic dual frequency waveforms (low frequency of 13.56 MHz and high frequency of 40.68 MHz) are investigated using a one-dimensional numerical simulation in regimes of both low and high electronegativity. In the low electronegativity regime, the time and space averaged electron and negative ion densities are approximately equal and plasma sustainment is dominated by ionisation at the sheath expansion for all combinations of low and high frequency and the phase shift between them. In the high electronegativity regime, the negative ion density is a factor of 15-20 greater than the low electronegativity cases. In these cases, plasma sustainment is dominated by ionisation inside the bulk plasma and at the collapsing sheath edge when the contribution of the high frequency to the overall voltage waveform is low. As the high frequency component contribution to the waveform increases, sheath expansion ionisation begins to dominate. It is found that the control of the average voltage drop across the plasma sheath and the average ion flux to the powered electrode are similar in both regimes of electronegativity, despite the differing electron dynamics using the considered dual frequency approach. This offers potential for similar control of ion dynamics under a range of process conditions, independent of the electronegativity. This is in contrast to ion control offered by electrically asymmetric waveforms where the relationship between the ion flux and ion bombardment energy is dependent upon the electronegativity.

Accelerated Return to Sport After Anterior Cruciate Ligament Reconstruction and Early Knee Osteoarthritis Features at 1 Year: An Exploratory Study.

PubMed

Culvenor, Adam G; Patterson, Brooke E; Guermazi, Ali; Morris, Hayden G; Whitehead, Timothy S; Crossley, Kay M

2018-04-01

A timely return to competitive sport is a primary goal of anterior cruciate ligament reconstruction (ACLR). It is not known whether an accelerated return to sport increases the risk of early-onset knee osteoarthritis (KOA). To determine whether an accelerated return to sport post-ACLR (ie, <10 months) is associated with increased odds of early KOA features on magnetic resonance imaging (MRI) 1 year after surgery and to evaluate the relationship between an accelerated return to sport and early KOA features stratified by type of ACL injury (isolated or concurrent chondral/meniscal injury) and lower limb function (good or poor). Cross-sectional study. Private radiology clinic and university laboratory. A total of 111 participants (71 male; mean age 30 ± 8 years) 1-year post-ACLR. Participants completed a self-report questionnaire regarding postoperative return-to-sport data (specific sport, postoperative month first returned), and isotropic 3-T MRI scans were obtained. Early KOA features (bone marrow, cartilage and meniscal lesions, and osteophytes) assessed with the MRI OA Knee Score. Logistic regression analyses evaluated the odds of early KOA features with an accelerated return to sport (<10 months post-ACLR versus ≥10 months or no return to sport) in the total cohort and stratified by type of ACL injury and lower limb function. Forty-six (41%) participants returned to competitive sport <10 months post-ACLR. An early return to sport was associated with significantly increased odds of bone marrow lesions (odds ratio [OR] 2.7, 95% confidence interval [CI] 1.3-6.0) but not cartilage (OR 1.2, 95% CI 0.5-2.6) or meniscal lesions (OR 0.8, 95% CI 0.4-1.8) or osteophytes (OR 0.6, 95% CI 0.3-1.4). In those with poor lower limb function, early return to sport exacerbated the odds of bone marrow lesions (OR 4.6, 95% CI 1.6-13.5), whereas stratified analyses for type of ACL injury did not reach statistical significance. An accelerated return to sport, particularly in the presence of poor lower limb function, may be implicated in posttraumatic KOA development. IV. Copyright © 2018 American Academy of Physical Medicine and Rehabilitation. Published by Elsevier Inc. All rights reserved.

Parenting-Related Stressors and Self-Reported Mental Health of Mothers With Young Children

PubMed Central

Mistry, Ritesh; Stevens, Gregory D.; Sareen, Harvinder; De Vogli, Roberto; Halfon, Neal

2007-01-01

Objectives. We assessed whether there were associations between maternal mental health and individual and co-occurring parenting stressors related to social and financial factors and child health care access. Methods. We used cross-sectional data from the 2000 National Survey of Early Childhood Health. The 5-item Mental Health Inventory was used to measure self-reported mental health. Results. After we controlled for demographic covariates, we found that the following stressors increased the risk of poor maternal mental health: lack of emotional (odds ratio [OR] = 3.4; 95% confidence interval [CI] = 2.0, 5.9) or functional (OR=2.2; 95% CI=1.3, 3.7) social support for parenting, too much time spent with child (OR=3.5; 95% CI=2.0, 6.1), and difficulty paying for child care (OR=2.3; 95% CI=1.4, 3.9). In comparison with mothers without any parenting stressors, mothers reporting 1 stressor had 3 times the odds of poor mental health (OR = 3.1; 95% CI = 2.1, 4.8), and mothers reporting 2 or more stressors had nearly 12 times the odds (OR = 11.7; 95% CI = 7.1, 19.3). Conclusions. If parenting stressors such as those examined here are to be addressed, changes may be required in community support systems, and improvements in relevant social policies may be needed. PMID:17538058

[Does chewing gum improve postoperative results in patients undergoing radical cystectomy? A systematic review of literature and meta-analysis].

PubMed

Ziouziou, I; Ammani, A; Karmouni, T; El Khader, K; Koutani, A; Iben Attya Andaloussi, A

2017-09-01

Postoperative ileus occurs in different degrees, in the majority of patients undergoing radical cystectomy, which may increase the length of hospital stay. The use of chewing gum has demonstrated its effectiveness in reducing time-to-bowel function and the length of hospital stay in several surgical procedures. To evaluate the benefit of post-operative chewing gum use in patients undergoing radical cystectomy through a systematic review of the literature and meta-analysis. We performed a literature search of MedLine, Scopus, CochraneLibrary and ClinicalTrials.Gov in March 2017 according to the Cochrane Handbook and the Preferred Reporting Items for Systematic Reviews and Meta-Analyzes. The studies were evaluated according to the "Oxford Center for Evidence-Based Medicine" criteria. The outcome measures evaluated were time-to-flatus, time-to-defecation, length of the hospital stay, and the rates of general and gastrointestinal postoperative complications. Continuous and dichotomous variables were compared respectively using weighted means differences and odds ratios with 95 % confidence intervals. The presence of publication bias was examined by funnel plots. Three studies (including 274 patients in total) met the inclusion criteria. The pooled results demonstrated a 11.82hour reduction in time-to-flatus (95 % CI : -15.43, -8.22h, P <0.00001), and 19.57hours in time-to-defecation (95 % CI : -29.33, -9.81h, P <0.0001), and a decreasing trend of 2.85 days in the length of the hospital stay (95 % CI : -6.13, -0.43, P=0.09), by the use of chewing gum. There was no significant difference between the "chewing gum" and "control" groups in terms of general and gastrointestinal complications (Peto Odds ratio 1.04 [0.60, 1.79], 95 % CI, P=0.89 and Peto Odds ratio 0.65 [0.26, 1.61], 95 % CI, P=0.35 respectively). Chewing gum may be recommended postoperatively in patients undergoing radical cystectomy to improve time-to-bowel function. Copyright © 2017 Elsevier Masson SAS. All rights reserved.

Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene

NASA Astrophysics Data System (ADS)

Sand, Andrew M.; Truhlar, Donald G.; Gagliardi, Laura

2017-01-01

The recently developed multiconfiguration pair-density functional theory (MC-PDFT) combines multiconfiguration wave function theory with a density functional that depends on the on-top pair density of an electronic system. In an MC-PDFT calculation, there are two steps: a conventional multiconfiguration self-consistent-field (MCSCF) calculation and a post-MCSCF evaluation of the energy with an on-top density functional. In this work, we present the details of the MC-PDFT algorithm that avoids steeply scaling steps that are present in other post-self-consistent-field multireference calculations of dynamic correlation energy. We demonstrate the favorable scaling by considering systems of H2 molecules with active spaces of several different sizes. We then apply the MC-PDFT method to calculate the heterolytic dissociation enthalpy of ferrocene. We find that MC-PDFT yields results that are at least as accurate as complete active space second-order perturbation theory and are more stable with respect to basis set, but at a fraction of the cost in both time and memory.

Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene.

PubMed

Sand, Andrew M; Truhlar, Donald G; Gagliardi, Laura

2017-01-21

The recently developed multiconfiguration pair-density functional theory (MC-PDFT) combines multiconfiguration wave function theory with a density functional that depends on the on-top pair density of an electronic system. In an MC-PDFT calculation, there are two steps: a conventional multiconfiguration self-consistent-field (MCSCF) calculation and a post-MCSCF evaluation of the energy with an on-top density functional. In this work, we present the details of the MC-PDFT algorithm that avoids steeply scaling steps that are present in other post-self-consistent-field multireference calculations of dynamic correlation energy. We demonstrate the favorable scaling by considering systems of H 2 molecules with active spaces of several different sizes. We then apply the MC-PDFT method to calculate the heterolytic dissociation enthalpy of ferrocene. We find that MC-PDFT yields results that are at least as accurate as complete active space second-order perturbation theory and are more stable with respect to basis set, but at a fraction of the cost in both time and memory.

Dose-dependent effect of mammographic breast density on the risk of contralateral breast cancer.

PubMed

Chowdhury, Marzana; Euhus, David; O'Donnell, Maureen; Onega, Tracy; Choudhary, Pankaj K; Biswas, Swati

2018-07-01

Increased mammographic breast density is a significant risk factor for breast cancer. It is not clear if it is also a risk factor for the development of contralateral breast cancer. The data were obtained from Breast Cancer Surveillance Consortium and included women diagnosed with invasive breast cancer or ductal carcinoma in situ between ages 18 and 88 and years 1995 and 2009. Each case of contralateral breast cancer was matched with three controls based on year of first breast cancer diagnosis, race, and length of follow-up. A total of 847 cases and 2541 controls were included. The risk factors included in the study were mammographic breast density, age of first breast cancer diagnosis, family history of breast cancer, anti-estrogen treatment, hormone replacement therapy, menopausal status, and estrogen receptor status, all from the time of first breast cancer diagnosis. Both univariate analysis and multivariate conditional logistic regression analysis were performed. In the final multivariate model, breast density, family history of breast cancer, and anti-estrogen treatment remained significant with p values less than 0.01. Increasing breast density had a dose-dependent effect on the risk of contralateral breast cancer. Relative to 'almost entirely fat' category of breast density, the adjusted odds ratios (and p values) in the multivariate analysis for 'scattered density,' 'heterogeneously dense,' and 'extremely dense' categories were 1.65 (0.036), 2.10 (0.002), and 2.32 (0.001), respectively. Breast density is an independent and significant risk factor for development of contralateral breast cancer. This risk factor should contribute to clinical decision making.

Simple model dielectric functions for insulators

NASA Astrophysics Data System (ADS)

Vos, Maarten; Grande, Pedro L.

2017-05-01

The Drude dielectric function is a simple way of describing the dielectric function of free electron materials, which have an uniform electron density, in a classical way. The Mermin dielectric function describes a free electron gas, but is based on quantum physics. More complex metals have varying electron densities and are often described by a sum of Drude dielectric functions, the weight of each function being taken proportional to the volume with the corresponding density. Here we describe a slight variation on the Drude dielectric functions that describes insulators in a semi-classical way and a form of the Levine-Louie dielectric function including a relaxation time that does the same within the framework of quantum physics. In the optical limit the semi-classical description of an insulator and the quantum physics description coincide, in the same way as the Drude and Mermin dielectric function coincide in the optical limit for metals. There is a simple relation between the coefficients used in the classical and quantum approaches, a relation that ensures that the obtained dielectric function corresponds to the right static refractive index. For water we give a comparison of the model dielectric function at non-zero momentum with inelastic X-ray measurements, both at relative small momenta and in the Compton limit. The Levine-Louie dielectric function including a relaxation time describes the spectra at small momentum quite well, but in the Compton limit there are significant deviations.

Analytical excited state forces for the time-dependent density-functional tight-binding method.

PubMed

Heringer, D; Niehaus, T A; Wanko, M; Frauenheim, Th

2007-12-01

An analytical formulation for the geometrical derivatives of excitation energies within the time-dependent density-functional tight-binding (TD-DFTB) method is presented. The derivation is based on the auxiliary functional approach proposed in [Furche and Ahlrichs, J Chem Phys 2002, 117, 7433]. To validate the quality of the potential energy surfaces provided by the method, adiabatic excitation energies, excited state geometries, and harmonic vibrational frequencies were calculated for a test set of molecules in excited states of different symmetry and multiplicity. According to the results, the TD-DFTB scheme surpasses the performance of configuration interaction singles and the random phase approximation but has a lower quality than ab initio time-dependent density-functional theory. As a consequence of the special form of the approximations made in TD-DFTB, the scaling exponent of the method can be reduced to three, similar to the ground state. The low scaling prefactor and the satisfactory accuracy of the method makes TD-DFTB especially suitable for molecular dynamics simulations of dozens of atoms as well as for the computation of luminescence spectra of systems containing hundreds of atoms. (c) 2007 Wiley Periodicals, Inc.

Electronic structure calculations of PbS quantum rods and tubes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pimachev, Artem; Dahnovsky, Yuri, E-mail: yurid@uwyo.edu

2014-01-28

We study absorption spectra, optical and HOMO-LUMO gaps, and the density of states for PbS quantum rods (QRs) and tubes (QTs). We find some similarities and also differences in QR and QT properties. For both QRs and QTs, the optical and HOMO-LUMO gaps reach the plateaus for small lengths. We find that tubes are as stable as rods. The optical spectra exhibit a peak that can be due to the electron-hole interaction or be a prototype of an S{sub e}–S{sub h} transition in the effective mass approximation. We also calculate the density of states by the density functional theory (DFT)more » and time-dependent density functional theory (TDDFT) methods. The TDDFT density of states function is shifted towards the red side by 0.5 eV indicating the strong e-h interaction.« less

Influence of landscape characteristics on migration strategies of white-tailed deer

USGS Publications Warehouse

Grovenburg, T.W.; Jacques, C.N.; Klaver, R.W.; Deperno, C.S.; Brinkman, T.J.; Swanson, C.C.; Jenks, J.A.

2011-01-01

A trade-off exists for migrating animals as to whether to migrate or remain residents. Few studies have documented relationships between landscape variables and deer migration strategies. From 2000 to 2007 we captured 267 adult female white-tailed deer (Odocoileus virginianus) at 7 study sites in Minnesota and South Dakota and monitored 149 individuals through ≥3 seasonal migration periods (585 deer-migration seasons). All deer classified as obligate migrators with ≥3 migrations (range 3–9 migration seasons) maintained their obligate status for the duration of the study. Multinomial logistic odds ratios from generalized estimating equations indicated that the odds of being a resident increased by 1.4 and 1.3 per 1-unit increase in forest patch density and mean area, respectively, compared to migrating deer. Odds of being an obligate migrator increased by 0.7 and 0.8 per 1-unit decrease in forest patch density and mean area, respectively, compared to resident or conditional migrating deer. Areas inhabited by resident deer were characterized by greater number of forest patches per 100 ha and larger mean forest patch area than conditional and obligate migrant areas. Odds of migrating increased by 1.1 per 1-unit increase in deer winter severity index. Migration behavior of white-tailed deer varied among regions, and land-cover and landscape characteristics provided predictive indicators of migration strategies for deer that could have important implications for conservation, metapopulation dynamics, and species management.

Effect of chronic right ventricular apical pacing on left ventricular function.

PubMed

O'Keefe, James H; Abuissa, Hussam; Jones, Philip G; Thompson, Randall C; Bateman, Timothy M; McGhie, A Iain; Ramza, Brian M; Steinhaus, David M

2005-03-15

The determinants of change in left ventricular (LV) ejection fraction (EF) over time in patients with impaired LV function at baseline have not been clearly established. Using a nuclear database to assess changes in LV function over time, we included patients with a baseline LVEF of 25% to 40% on a gated single-photon emission computed tomographic study at rest and only if second-gated photon emission computed tomography performed approximately 18 months after the initial study showed an improvement in LVEF at rest of > or =10 points or a decrease in LVEF at rest of > or =7 points. In all, 148 patients qualified for the EF increase group and 59 patients for the EF decrease group. LVEF on average increased from 33 +/- 4% to 51 +/- 8% in the EF increase group and decreased from 35 +/- 4% to 25 +/- 5% in the EF decrease group. The strongest multivariable predictor of improvement of LVEF was beta-blocker therapy (odds ratio 3.9, p = 0.002). The strongest independent predictor of LVEF decrease was the presence of a permanent right ventricular apical pacemaker (odds ratio 6.6, p = 0.002). Thus, this study identified beta-blocker therapy as the major independent predictor for improvement in LVEF of > or =10 points, whereas a permanent pacemaker (right ventricular apical pacing) was the strongest predictor of a LVEF decrease of > or =7 points.

The Superstatistical Nature and Interoccurrence Time of Atmospheric Mercury Concentration Fluctuations

EPA Science Inventory

The probability density function (PDF) of the time intervals between subsequent extreme events in atmospheric Hg0 concentration data series from different latitudes has been investigated. The Hg0 dynamic possesses a long-term memory autocorrelation function. Above a fixed thresh...

The Density Functional Theory of Flies: Predicting distributions of interacting active organisms

NASA Astrophysics Data System (ADS)

Kinkhabwala, Yunus; Valderrama, Juan; Cohen, Itai; Arias, Tomas

On October 2nd, 2016, 52 people were crushed in a stampede when a crowd panicked at a religious gathering in Ethiopia. The ability to predict the state of a crowd and whether it is susceptible to such transitions could help prevent such catastrophes. While current techniques such as agent based models can predict transitions in emergent behaviors of crowds, the assumptions used to describe the agents are often ad hoc and the simulations are computationally expensive making their application to real-time crowd prediction challenging. Here, we pursue an orthogonal approach and ask whether a reduced set of variables, such as the local densities, are sufficient to describe the state of a crowd. Inspired by the theoretical framework of Density Functional Theory, we have developed a system that uses only measurements of local densities to extract two independent crowd behavior functions: (1) preferences for locations and (2) interactions between individuals. With these two functions, we have accurately predicted how a model system of walking Drosophila melanogaster distributes itself in an arbitrary 2D environment. In addition, this density-based approach measures properties of the crowd from only observations of the crowd itself without any knowledge of the detailed interactions and thus it can make predictions about the resulting distributions of these flies in arbitrary environments, in real-time. This research was supported in part by ARO W911NF-16-1-0433.

Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study.

PubMed

Kang, Guo-Jun; Song, Chao; Ren, Xue-Feng

2016-11-25

The electronic geometries and optical properties of two D-π-A type zinc porphyrin dyes (NCH₃-YD2 and TPhe-YD) were systematically investigated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to reveal the origin of significantly altered charge transfer enhancement by changing the electron donor of the famous porphyrin-based sensitizer YD2-o-C8. The molecular geometries and photophysical properties of dyes before and after binding to the TiO₂ cluster were fully investigated. From the analyses of natural bond orbital (NBO), extended charge decomposition analysis (ECDA), and electron density variations (Δρ) between the excited state and ground state, it was found that the introduction of N(CH₃)₂ and 1,1,2-triphenylethene groups enhanced the intramolecular charge-transfer (ICT) character compared to YD2-o-C8. The absorption wavelength and transition possess character were significantly influenced by N(CH₃)₂ and 1,1,2-triphenylethene groups. NCH₃-YD2 with N(CH₃)₂ groups in the donor part is an effective way to improve the interactions between the dyes and TiO₂ surface, light having efficiency (LHE), and free energy change (ΔG inject ), which is expected to be an efficient dye for use in dye-sensitized solar cells (DSSCs).

11- and 22-year variations of the cosmic ray density and of the solar wind speed

NASA Technical Reports Server (NTRS)

Chirkov, N. P.

1985-01-01

Cosmic ray density variations for 17-21 solar activity cycles and the solar wind speed for 20-21 events are investigated. The 22-year solar wind speed recurrence was found in even and odd cycles. The 22-year variations of cosmic ray density were found to be opposite that of solar wind speed and solar activity. The account of solar wind speed in 11-year variations significantly decreases the modulation region of cosmic rays when E = 10-20 GeV.

Self-reported vaccination in the elderly

PubMed Central

Reyes-Ortiz, Carlos; Borda, Miguel German; Arciniegas, Antonio

2016-01-01

Objectives: To determine the frequency of vaccination in older adults within the city of Bogotá and to estimate the association with sociodemographic and health factors. Methods: This is a secondary data analysis from the SABE-Bogotá Study, a cross-sectional population-based study that included a total of 2,000 persons aged 60 years. Weighted percentages for self-reported vaccination [influenza, pneumococcal, tetanus] were determined. The association between vaccination and covariates was evaluate by logistic regression models. Results: A total of 73.0% of respondents received influenza, 57.8% pneumococcal and 47.6% tetanus vaccine. Factors independently associated with vaccination included: 1- age (65-74 years had higher odds of receiving vaccinations, compared to 60-64 years); 2- socioeconomic status (SES) (higher SES had lower odds of having influenza and pneumococcal vaccines, compared to those with lower SES); 3- health insurance (those with contributive or subsidized health insurance had higher odds (between 3 and 5 times higher) of having vaccinations, compared to those with no insurance); 4- older adults with better functional status (greater Lawton scores) had increased odds for all vaccinations; 5- older adults with higher comorbidity had increased odds for influenza and pneumococcal vaccinations. Conclusion: Vaccination campaigns should be strengthened to increase vaccination coverage, especially in the group more reticent to vaccination or vulnerable to reach it such as the disabled elder. PMID:27226661

Glide-plane symmetry and superconducting gap structure of iron-based superconductors

DOE PAGES

Wang, Yan; Berlijn, Tom; Hirschfeld, Peter J.; ...

2015-03-10

We consider the effect of glide-plane symmetry of the Fe-pnictogen/chalcogen layer in Fe-based superconductors on pairing in spin fluctuation models. Recent theories propose that so-called η-pairing states with nonzero total momentum can be realized and possess such exotic properties as odd parity spin singlet symmetry and time-reversal symmetry breaking. Here we show that when there is orbital weight at the Fermi level from orbitals with even and odd mirror reflection symmetry in z, η pairing is inevitable; however, we conclude from explicit calculation that the gap function appearing in observable quantities is identical to that found in earlier pseudocrystal momentummore » calculations with 1 Fe per unit cell.« less

What are the Main Physical Functioning Factors Associated With Falls Among Older People With Different Perceived Fall Risk?

PubMed

Moreira, Mirian N; Bilton, Tereza L; Dias, Rosangela C; Ferriolli, Eduardo; Perracini, Monica R

2017-07-01

Fall risk perceptions may influence the judgement over physical and functional competencies to avoid falls. However, few studies have explored the physical functioning characteristics associated with falls among older people with low perceived fall risk. This study aimed to identify the prevalence of falls and physical functioning factors associated with falling among community-dwelling older adults with low and high perceived fall risk. We conducted a cross-sectional population based study with 773 community-dwelling elders. Perceived fall risk was investigated using Falls Efficacy Scale International. We considered fallers those who reported at least one fall in the previous 12 months. Physical functioning measures used were grip strength, usual gait speed, sit-to-stand test, five step test, timed up and go test, one-legged stance test, anterior and lateral functional reach test. At least one fall was reported by 103 (30%) participants with low perceived fall risk and by 196 (46%) participants with high perceived fall risk. The odds of falling were lower among those with greater grip strength and with a greater stance time in one-legged test, and the odds of falling among elders with high perceived fall risk were higher among those who took more time in performing the five step test. We believe that our results highlight the need of not neglecting the risk of falls among active older adults with low perceived fall risk, particularly in those elders that show reduced stability in a small base of support and a lower leg strength. In addition, we suggest that elders with high perceived fall risk should be assessed using anticipatory postural adjustment tests. Particularly, our results may help physiotherapists to identify eligible elders with different perceptions of fall risk for tailored interventions aimed at reducing falls. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

Functional Outcomes of Child and Adolescent Oppositional Defiant Disorder Symptoms in Young Adult Men

ERIC Educational Resources Information Center

Burke, Jeffrey D.; Rowe, Richard; Boylan, Khrista

2014-01-01

Background: Oppositional defiant disorder (ODD) is considered to be a disorder of childhood, yet evidence suggests that prevalence rates of the disorder are stable into late adolescence and trajectories of symptoms persist into young adulthood. Functional outcomes associated with ODD through childhood and adolescence include conflict within…

Impaired functional but preserved structural connectivity in limbic white matter tracts in youth with conduct disorder or oppositional defiant disorder plus psychopathic traits.

PubMed

Finger, Elizabeth Carrie; Marsh, Abigail; Blair, Karina Simone; Majestic, Catherine; Evangelou, Iordanis; Gupta, Karan; Schneider, Marguerite Reid; Sims, Courtney; Pope, Kayla; Fowler, Katherine; Sinclair, Stephen; Tovar-Moll, Fernanda; Pine, Daniel; Blair, Robert James

2012-06-30

Youths with conduct disorder or oppositional defiant disorder and psychopathic traits (CD/ODD+PT) are at high risk of adult antisocial behavior and psychopathy. Neuroimaging studies demonstrate functional abnormalities in orbitofrontal cortex and the amygdala in both youths and adults with psychopathic traits. Diffusion tensor imaging in psychopathic adults demonstrates disrupted structural connectivity between these regions (uncinate fasiculus). The current study examined whether functional neural abnormalities present in youths with CD/ODD+PT are associated with similar white matter abnormalities. Youths with CD/ODD+PT and comparison participants completed 3.0 T diffusion tensor scans and functional magnetic resonance imaging scans. Diffusion tensor imaging did not reveal disruption in structural connections within the uncinate fasiculus or other white matter tracts in youths with CD/ODD+PT, despite the demonstration of disrupted amygdala-prefrontal functional connectivity in these youths. These results suggest that disrupted amygdala-frontal white matter connectivity as measured by fractional anisotropy is less sensitive than imaging measurements of functional perturbations in youths with psychopathic traits. If white matter tracts are intact in youths with this disorder, childhood may provide a critical window for intervention and treatment, before significant structural brain abnormalities solidify. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

Path Integrals for Electronic Densities, Reactivity Indices, and Localization Functions in Quantum Systems

PubMed Central

Putz, Mihai V.

2009-01-01

The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI) development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum mechanical description of the system by parameterized paths; averages the quantum fluctuations; behaves as the propagator for time-space evolution of quantum information; resembles Schrödinger equation; allows quantum statistical description of the system through partition function computing. In this framework, four levels of path integral formalism were presented: the Feynman quantum mechanical, the semiclassical, the Feynman-Kleinert effective classical, and the Fokker-Planck non-equilibrium ones. In each case the density matrix or/and the canonical density were rigorously defined and presented. The practical specializations for quantum free and harmonic motions, for statistical high and low temperature limits, the smearing justification for the Bohr’s quantum stability postulate with the paradigmatic Hydrogen atomic excursion, along the quantum chemical calculation of semiclassical electronegativity and hardness, of chemical action and Mulliken electronegativity, as well as by the Markovian generalizations of Becke-Edgecombe electronic focalization functions – all advocate for the reliability of assuming PI formalism of quantum mechanics as a versatile one, suited for analytically and/or computationally modeling of a variety of fundamental physical and chemical reactivity concepts characterizing the (density driving) many-electronic systems. PMID:20087467

Path integrals for electronic densities, reactivity indices, and localization functions in quantum systems.

PubMed

Putz, Mihai V

2009-11-10

The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI) development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum mechanical description of the system by parameterized paths; averages the quantum fluctuations; behaves as the propagator for time-space evolution of quantum information; resembles Schrödinger equation; allows quantum statistical description of the system through partition function computing. In this framework, four levels of path integral formalism were presented: the Feynman quantum mechanical, the semiclassical, the Feynman-Kleinert effective classical, and the Fokker-Planck non-equilibrium ones. In each case the density matrix or/and the canonical density were rigorously defined and presented. The practical specializations for quantum free and harmonic motions, for statistical high and low temperature limits, the smearing justification for the Bohr's quantum stability postulate with the paradigmatic Hydrogen atomic excursion, along the quantum chemical calculation of semiclassical electronegativity and hardness, of chemical action and Mulliken electronegativity, as well as by the Markovian generalizations of Becke-Edgecombe electronic focalization functions - all advocate for the reliability of assuming PI formalism of quantum mechanics as a versatile one, suited for analytically and/or computationally modeling of a variety of fundamental physical and chemical reactivity concepts characterizing the (density driving) many-electronic systems.

Single-spin observables and orbital structures in hadronic distributions

NASA Astrophysics Data System (ADS)

Sivers, Dennis

2006-11-01

Single-spin observables in scattering processes (either analyzing powers or polarizations) are highly constrained by rotational invariance and finite symmetries. For example, it is possible to demonstrate that all single-spin observables are odd under the finite transformation O=PAτ where P is parity and Aτ is a finite symmetry that can be designated “artificial time reversal”. The operators P, O and Aτ all have eigenvalues ±1 so that all single-spin observables can be classified into two distinct categories: (1) P-odd and Aτ-even, (2) P-even and Aτ-odd. Within the light-quark sector of the standard model, P-odd observables are generated from pointlike electroweak processes while Aτ-odd observables (neglecting quark mass parameters) come from dynamic spin-orbit correlations within hadrons or within larger composite systems, such as nuclei. The effects of Aτ-odd dynamics can be inserted into transverse-momentum dependent constituent distribution functions and, in this paper, we construct the contribution from an orbital quark to the Aτ-odd quark parton distribution ΔNGq/p↑front(x,kTN;μ2). Using this distribution, we examine the crucial role of initial- and final-state interactions in the observation of the scattering asymmetries in different hard-scattering processes. This construction provides a geometrical and dynamical interpretation of the Collins conjugation relation between single-spin asymmetries in semi-inclusive deep inelastic scattering and the asymmetries in Drell-Yan production. Finally, our construction allows us to display a significant difference between the calculation of a spin asymmetry generated by a hard-scattering mechanism involving color-singlet exchange (such as a photon) and a calculation of an asymmetry with a hard-scattering exchange involving gluons. This leads to an appreciation of the process-dependence inherent in measurements of single-spin observables.

Associations between Depressive State and Impaired Higher-Level Functional Capacity in the Elderly with Long-Term Care Requirements.

PubMed

Ogata, Soshiro; Hayashi, Chisato; Sugiura, Keiko; Hayakawa, Kazuo

2015-01-01

Depressive state has been reported to be significantly associated with higher-level functional capacity among community-dwelling elderly. However, few studies have investigated the associations among people with long-term care requirements. We aimed to investigate the associations between depressive state and higher-level functional capacity and obtain marginal odds ratios using propensity score analyses in people with long-term care requirements. We conducted a cross-sectional study based on participants aged ≥ 65 years (n = 545) who were community dwelling and used outpatient care services for long-term preventive care. We measured higher-level functional capacity, depressive state, and possible confounders. Then, we estimated the marginal odds ratios (i.e., the change in odds of impaired higher-level functional capacity if all versus no participants were exposed to depressive state) by logistic models using generalized linear models with the inverse probability of treatment weighting (IPTW) for propensity score and design-based standard errors. Depressive state was used as the exposure variable and higher-level functional capacity as the outcome variable. The all absolute standardized differences after the IPTW using the propensity scores were < 10% which indicated negligible differences in the mean or prevalence of the covariates between non-depressive state and depressive state. The marginal odds ratios were estimated by the logistic models with IPTW using the propensity scores. The marginal odds ratios were 2.17 (95%CI: 1.13-4.19) for men and 2.57 (95%CI: 1.26-5.26) for women. Prevention of depressive state may contribute to not only depressive state but also higher-level functional capacity.

New Cathode Material for High Energy-Density Batteries

DTIC Science & Technology

1974-07-31

Lithium Anodes LINK A ROLK LINK B LINK C INSTRUCTIONS I. ORIGINATING ACTIVITY: Enter the name and oddM-ss of the contractor...theoretical energy density of 399 whr/lb when paired with a lithium anode. Results of related, but less extensive, work on zinc fluoride and...a) The semiconductor was cathodically passi- vated in the presence of lithium ions, which would normally exist in lithium battery electrolytes

An efficient method for quantum transport simulations in the time domain

NASA Astrophysics Data System (ADS)

Wang, Y.; Yam, C.-Y.; Frauenheim, Th.; Chen, G. H.; Niehaus, T. A.

2011-11-01

An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. The density matrix of the device region is propagated according to the Liouville-von Neumann equation. The semi-infinite leads give rise to dissipative terms in the equation of motion which are calculated from first principles in the wide band limit. In contrast to earlier ab initio implementations of this formalism, the Hamiltonian is here approximated in the spirit of the density functional based tight-binding (DFTB) method. Results are presented for two prototypical molecular devices and compared to full TDDFT calculations. The temporal profile of the current traces is qualitatively well captured by the DFTB scheme. Steady state currents show considerable variations, both in comparison of approximate and full TDDFT, but also among TDDFT calculations with different basis sets.

Relativistic Coulomb Excitation within the Time Dependent Superfluid Local Density Approximation

NASA Astrophysics Data System (ADS)

Stetcu, I.; Bertulani, C. A.; Bulgac, A.; Magierski, P.; Roche, K. J.

2015-01-01

Within the framework of the unrestricted time-dependent density functional theory, we present for the first time an analysis of the relativistic Coulomb excitation of the heavy deformed open shell nucleus 238U. The approach is based on the superfluid local density approximation formulated on a spatial lattice that can take into account coupling to the continuum, enabling self-consistent studies of superfluid dynamics of any nuclear shape. We compute the energy deposited in the target nucleus as a function of the impact parameter, finding it to be significantly larger than the estimate using the Goldhaber-Teller model. The isovector giant dipole resonance, the dipole pygmy resonance, and giant quadrupole modes are excited during the process. The one-body dissipation of collective dipole modes is shown to lead a damping width Γ↓≈0.4 MeV and the number of preequilibrium neutrons emitted has been quantified.

Relativistic Coulomb excitation within the time dependent superfluid local density approximation

DOE PAGES

Stetcu, I.; Bertulani, C. A.; Bulgac, A.; ...

2015-01-06

Within the framework of the unrestricted time-dependent density functional theory, we present for the first time an analysis of the relativistic Coulomb excitation of the heavy deformed open shell nucleus 238U. The approach is based on the superfluid local density approximation formulated on a spatial lattice that can take into account coupling to the continuum, enabling self-consistent studies of superfluid dynamics of any nuclear shape. We compute the energy deposited in the target nucleus as a function of the impact parameter, finding it to be significantly larger than the estimate using the Goldhaber-Teller model. The isovector giant dipole resonance, themore » dipole pygmy resonance, and giant quadrupole modes are excited during the process. As a result, the one-body dissipation of collective dipole modes is shown to lead a damping width Γ↓≈0.4 MeV and the number of preequilibrium neutrons emitted has been quantified.« less

On the logistic equation subject to uncertainties in the environmental carrying capacity and initial population density

NASA Astrophysics Data System (ADS)

Dorini, F. A.; Cecconello, M. S.; Dorini, L. B.

2016-04-01

It is recognized that handling uncertainty is essential to obtain more reliable results in modeling and computer simulation. This paper aims to discuss the logistic equation subject to uncertainties in two parameters: the environmental carrying capacity, K, and the initial population density, N0. We first provide the closed-form results for the first probability density function of time-population density, N(t), and its inflection point, t*. We then use the Maximum Entropy Principle to determine both K and N0 density functions, treating such parameters as independent random variables and considering fluctuations of their values for a situation that commonly occurs in practice. Finally, closed-form results for the density functions and statistical moments of N(t), for a fixed t > 0, and of t* are provided, considering the uniform distribution case. We carried out numerical experiments to validate the theoretical results and compared them against that obtained using Monte Carlo simulation.

Long-range corrected density functional theory with accelerated Hartree-Fock exchange integration using a two-Gaussian operator [LC-ωPBE(2Gau)].

PubMed

Song, Jong-Won; Hirao, Kimihiko

2015-10-14

Since the advent of hybrid functional in 1993, it has become a main quantum chemical tool for the calculation of energies and properties of molecular systems. Following the introduction of long-range corrected hybrid scheme for density functional theory a decade later, the applicability of the hybrid functional has been further amplified due to the resulting increased performance on orbital energy, excitation energy, non-linear optical property, barrier height, and so on. Nevertheless, the high cost associated with the evaluation of Hartree-Fock (HF) exchange integrals remains a bottleneck for the broader and more active applications of hybrid functionals to large molecular and periodic systems. Here, we propose a very simple yet efficient method for the computation of long-range corrected hybrid scheme. It uses a modified two-Gaussian attenuating operator instead of the error function for the long-range HF exchange integral. As a result, the two-Gaussian HF operator, which mimics the shape of the error function operator, reduces computational time dramatically (e.g., about 14 times acceleration in C diamond calculation using periodic boundary condition) and enables lower scaling with system size, while maintaining the improved features of the long-range corrected density functional theory.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Weitao

This Special Topic Issue on the Advances in Density Functional Theory, published as a celebration of the fifty years of density functional theory, contains a retrospective article, a perspective article, and a collection of original research articles that showcase recent theoretical advances in the field. It provides a timely discussion reflecting a cross section of our understanding, and the theoretical and computational developments, which have significant implications in broad areas of sciences and engineering.

Time-dependent density functional theory for open systems with a positivity-preserving decomposition scheme for environment spectral functions

NASA Astrophysics Data System (ADS)

Wang, RuLin; Zheng, Xiao; Kwok, YanHo; Xie, Hang; Chen, GuanHua; Yam, ChiYung

2015-04-01

Understanding electronic dynamics on material surfaces is fundamentally important for applications including nanoelectronics, inhomogeneous catalysis, and photovoltaics. Practical approaches based on time-dependent density functional theory for open systems have been developed to characterize the dissipative dynamics of electrons in bulk materials. The accuracy and reliability of such approaches depend critically on how the electronic structure and memory effects of surrounding material environment are accounted for. In this work, we develop a novel squared-Lorentzian decomposition scheme, which preserves the positive semi-definiteness of the environment spectral matrix. The resulting electronic dynamics is guaranteed to be both accurate and convergent even in the long-time limit. The long-time stability of electronic dynamics simulation is thus greatly improved within the current decomposition scheme. The validity and usefulness of our new approach are exemplified via two prototypical model systems: quasi-one-dimensional atomic chains and two-dimensional bilayer graphene.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, A.; Avakian, H.; Burkert, V.

The target and double spin asymmetries of the exclusive pseudoscalar channel e→p→→epπ0 were measured for the first time in the deep-inelastic regime using a longitudinally polarized 5.9 GeV electron beam and a longitudinally polarized proton target at Jefferson Lab with the CEBAF Large Acceptance Spectrometer (CLAS). The data were collected over a large kinematic phase space and divided into 110 four-dimensional bins of Q2, xB, -t and Φ. Large values of asymmetry moments clearly indicate a substantial contribution to the polarized structure functions from transverse virtual photon amplitudes. The interpretation of experimental data in terms of generalized parton distributions (GPDs)more » provides the first insight on the chiral-odd GPDs H˜T and ET, and complement previous measurements of unpolarized structure functions sensitive to the GPDs HT and E¯T. These data provide a crucial input for parametrizations of essentially unknown chiral-odd GPDs and will strongly influence existing theoretical calculations based on the handbag formalism.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, A.; Avakian, H.; Burkert, V.

The target and double spin asymmetries of the exclusive pseudoscalar channelmore » $$\\vec e\\vec p\\to ep\\pi^0$$ were measured for the first time in the deep-inelastic regime using a longitudinally polarized 5.9 GeV electron beam and a longitudinally polarized proton target at Jefferson Lab with the CEBAF Large Acceptance Spectrometer (CLAS). The data were collected over a large kinematic phase space and divided into 110 four-dimensional bins of $Q^2$, $$x_B$$, $-t$ and $$\\phi$$. Large values of asymmetry moments clearly indicate a substantial contribution to the polarized structure functions from transverse virtual photon amplitudes. The interpretation of experimental data in terms of generalized parton distributions (GPDs) provides the first insight on the chiral-odd GPDs $$\\tilde{H}_T$$ and $$E_T$$, and complement previous measurements of unpolarized structure functions sensitive to the GPDs $$H_T$$ and $$\\bar E_T$$. Finally, these data provide necessary constraints for chiral-odd GPD parametrizations and will strongly influence existing theoretical handbag models.« less

OPE of Green functions in the odd sector of QCD

NASA Astrophysics Data System (ADS)

Kadavý, T.; Kampf, K.; Novotný, J.

2017-03-01

A review of familiar results of the three-point Green functions of currents in the odd-intrinsic parity sector of QCD is presented. Such Green functions include very well-known examples of VVP, VAS or AAP correlators. We also present new results for VVA and AAA Green functions that have not yet been studied extensively in the literature before, more importantly with a phenomenological study and a discussion of the highenergy behaviour and its relation to the QCD condensates.

Assigning uncertainties in the inversion of NMR relaxation data.

PubMed

Parker, Robert L; Song, Yi-Qaio

2005-06-01

Recovering the relaxation-time density function (or distribution) from NMR decay records requires inverting a Laplace transform based on noisy data, an ill-posed inverse problem. An important objective in the face of the consequent ambiguity in the solutions is to establish what reliable information is contained in the measurements. To this end we describe how upper and lower bounds on linear functionals of the density function, and ratios of linear functionals, can be calculated using optimization theory. Those bounded quantities cover most of those commonly used in the geophysical NMR, such as porosity, T(2) log-mean, and bound fluid volume fraction, and include averages over any finite interval of the density function itself. In the theory presented statistical considerations enter to account for the presence of significant noise in the signal, but not in a prior characterization of density models. Our characterization of the uncertainties is conservative and informative; it will have wide application in geophysical NMR and elsewhere.

An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Goings, Joshua J.; Li, Xiaosong, E-mail: xsli@uw.edu

2016-06-21

One of the challenges of interpreting electronic circular dichroism (ECD) band spectra is that different states may have different rotatory strength signs, determined by their absolute configuration. If the states are closely spaced and opposite in sign, observed transitions may be washed out by nearby states, unlike absorption spectra where transitions are always positive additive. To accurately compute ECD bands, it is necessary to compute a large number of excited states, which may be prohibitively costly if one uses the linear-response time-dependent density functional theory (TDDFT) framework. Here we implement a real-time, atomic-orbital based TDDFT method for computing the entiremore » ECD spectrum simultaneously. The method is advantageous for large systems with a high density of states. In contrast to previous implementations based on real-space grids, the method is variational, independent of nuclear orientation, and does not rely on pseudopotential approximations, making it suitable for computation of chiroptical properties well into the X-ray regime.« less

Temporal variation of floc size and settling velocity in the Dollard estuary

NASA Astrophysics Data System (ADS)

Van der Lee, Willem T. B.

2000-09-01

Temporal changes in floc size and settling velocity were measured in the Dollard estuary with an under water video camera. The results show that the flocs in the Dollard are very heterogeneous and that larger flocs have much lower effective densities than smaller flocs. Due to this density decrease, floc settling velocities show only a minor increase with increasing floc size. Floc sizes and settling velocities correlate with the suspended sediment concentration (SSC) on a tidal time scale, but not on a seasonal time scale. On a seasonal time scale floc sizes depend on the binding properties of the sediment, while floc settling velocities show hardly any variation, as an increase in floc size is mainly counterbalanced by a decrease in floc density. Tidal variations in settling velocity occur but cannot be modeled solely as a function of SSC, as the relation between floc size/settling velocity and SSC constantly changes in time and space. Settling velocity variations throughout the tide can however be expressed as a function of tidal phase.

Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions.

PubMed

Hoyer, Chad E; Gagliardi, Laura; Truhlar, Donald G

2015-11-05

Time-dependent Kohn-Sham density functional theory (TD-KS-DFT) is useful for calculating electronic excitation spectra of large systems, but the low-energy spectra are often complicated by artificially lowered higher-energy states. This affects even the lowest energy excited states. Here, by calculating the lowest energy spin-conserving excited state for atoms from H to K and for formaldehyde, we show that this problem does not occur in multiconfiguration pair-density functional theory (MC-PDFT). We use the tPBE on-top density functional, which is a translation of the PBE exchange-correlation functional. We compare to a robust multireference method, namely, complete active space second-order perturbation theory (CASPT2), and to TD-KS-DFT with two popular exchange-correlation functionals, PBE and PBE0. We find for atoms that the mean unsigned error (MUE) of MC-PDFT with the tPBE functional improves from 0.42 to 0.40 eV with a double set of diffuse functions, whereas the MUEs for PBE and PBE0 drastically increase from 0.74 to 2.49 eV and from 0.45 to 1.47 eV, respectively.

Time-dependent density-functional theory with optimized effective potential and self-interaction correction and derivative discontinuity for the treatment of double ionization of He and Be atoms in intense laser fields

NASA Astrophysics Data System (ADS)

Heslar, John; Telnov, Dmitry A.; Chu, Shih-I.

2013-05-01

We present a self-interaction-free time-dependent density-functional theory (TDDFT) for the treatment of double-ionization processes of many-electron systems. The method is based on the extension of the Krieger-Li-Iafrate (KLI) treatment of the optimized effective potential (OEP) theory and the incorporation of an explicit self-interaction correction (SIC) term. In the framework of the time-dependent density functional theory, we have performed three-dimensional (3D) calculations of double ionization of He and Be atoms by intense near-infrared laser fields. We make use of the exchange-correlation potential with the integer discontinuity which improves the description of the double-ionization process. We found that a proper description of the double ionization requires the TDDFT exchange-correlation potential with the discontinuity with respect to the variation of the total particle number (TPN). The results for the intensity-dependent rates of double ionization of He and Be atoms are presented.

Multielectron effects in the photoelectron momentum distribution of noble-gas atoms driven by visible-to-infrared-frequency laser pulses: A time-dependent density-functional-theory approach

NASA Astrophysics Data System (ADS)

Murakami, Mitsuko; Zhang, G. P.; Chu, Shih-I.

2017-05-01

We present the photoelectron momentum distributions (PMDs) of helium, neon, and argon atoms driven by a linearly polarized, visible (527-nm) or near-infrared (800-nm) laser pulse (20 optical cycles in duration) based on the time-dependent density-functional theory (TDDFT) under the local-density approximation with a self-interaction correction. A set of time-dependent Kohn-Sham equations for all electrons in an atom is numerically solved using the generalized pseudospectral method. An effect of the electron-electron interaction driven by a visible laser field is not recognizable in the helium and neon PMDs except for a reduction of the overall photoelectron yield, but there is a clear difference between the PMDs of an argon atom calculated with the frozen-core approximation and TDDFT, indicating an interference of its M -shell wave functions during the ionization. Furthermore, we find that the PMDs of degenerate p states are well separated in intensity when driven by a near-infrared laser field, so that the single-active-electron approximation can be adopted safely.

The CXCL16 A181V mutation selectively inhibits monocyte adhesion to CXCR6 but is not associated with human coronary heart disease.

PubMed

Petit, Sarah J; Wise, Emma L; Chambers, John C; Sehmi, Jobanpreet; Chayen, Naomi E; Kooner, Jaspal S; Pease, James E

2011-04-01

The chemokine CXCL16 serves as a scavenger receptor for oxidized low-density lipoprotein and as an adhesion molecule and chemoattractant for cells expressing the receptor CXCR6. A commonly occurring CXCL16 allele has been described containing 2 nonsynonymous single-nucleotide polymorphisms in complete linkage disequilibrium, although the effects on CXCL16 function are unknown. Here, we examined the effect of the single-nucleotide polymorphisms on CXCL16 function and assessed the association of the mutant allele with coronary heart disease (CHD). Both wild-type and mutant T123V181-CXCL16 were readily expressed in vitro and were similarly functional in assays of oxidized low-density lipoprotein scavenging and chemotaxis. However, unlike wild-type CXCL16, T123V181-CXCL16 was unable to promote adhesion of CXCR6(+) cells. Findings were confirmed ex vivo, with monocytes from donors homozygous for the T123V181 allele unable to facilitate adhesion of CXCR6 transfectants. In the London Life Sciences Prospective Population cohort (n = 2797), we found that the T123V181 allele was not associated with protection or susceptibility to CHD (adjusted odds ratio, 1.01; 95% CI, 0.95 to 1.10; P = 0.74). CXCL16-mediated cell adhesion plays at best a modest role in CHD, and the scavenging and chemotactic properties of the chemokine are more likely to be more important in disease pathogenesis.

Orbital Magnetism in Band Structure Calculations

NASA Astrophysics Data System (ADS)

Solovyev, I. V.; Liechtenstein, A. I.; Terakura, K.

1997-03-01

We discuss abilities of the exact Fock exchange EX to deal with the phenomenon of the orbital magnetism in the density functional theories. The essence of our approach is to decompose the density matrix in terms of invariant (Rwidehatρ_i=widehatρ_i) and noninvariant (Rwidehatρ_n=-widehatρ_n) parts under the time reversal operation R. Stressing the short-range electron-electron interactions, we analyze the exchange enhancement of the orbital magnetization given by E_X[widehatρ_n]. For p-electrons it leads to the Stoner-like orbital exchange E_X[widehatρ_n]=-(1/4)Usum_α < widehatL_α >^2 driven by on-site Coulomb interaction U. More generally, E_X[widehatρ_n] can be expressed in terms of expectation values of the irreducible set of operators being odd order products of widehatL_x, widehatLy and widehatL_z. Local enhancement of the crystal field effects in E_X[widehatρ_i] as well as Hartree term E_H[widehatρ_i] relevant to the quenching of the orbital moments is driven by the same parameter (U) and should be considered on an equal footing with E_X[widehatρ_n]. We have implemented this formalism in the spirit of rotationally invariant LDA+U approach^1 in the fully relativistic LMTO method. Applications for Fe, Co and Ni as well as FeO and CoO will be given. - The work is partly supported by NEDO. ^1 I.V.Solovyev et al., Phys. Rev. B 50, 16861 (1994), A.I.Liechtenstein et al., Phys. Rev. B 52, R5467 (1995).

Risk factors for development of multiple-class resistance to Streptococcus pneumoniae Strains in Belgium over a 10-year period: antimicrobial consumption, population density, and geographic location.

PubMed

Van Eldere, Johan; Mera, Robertino M; Miller, Linda A; Poupard, James A; Amrine-Madsen, Heather

2007-10-01

We investigated the impact of the usage of antibiotics in ambulatory patients in Belgium in 147 defined geographical circumscriptions and at the individual isolate level. The study included 14,448 Streptococcus pneumoniae strains collected by the Belgium national reference lab from 1994 to 2004. Additional risk factors for resistance, such as population density/structure and day care attendance, were investigated for the same time-space window. A statistical model that included resistance to two or more antimicrobial classes offered the best fit for measuring the changes in nonsusceptibility to penicillin, macrolides, and tetracycline over time and place in Belgium. Analysis at the geographic level identified antimicrobial consumption with a 1-year lag (0.5% increase per additional defined daily dose) and population density as independent predictors of multiple resistance. Independent risk factors at the isolate level were age (odds ratio [OR], 1.55 for children aged <5 years), population density (7% increase in multiple resistance per 100 inhabitants/km(2)), conjugate 7-valent vaccine serotype (OR, 14.3), location (OR, 1.55 for regions bordering high-resistance France), and isolate source (OR, 1.54 for ear isolates). The expansion of multiple-resistant strains explains most of the overall twofold increase and subsequent decrease in single antimicrobial resistance between 1994 and 2004. We conclude that factors in addition to antibiotic use, such as high population density and proximity to high-resistance regions, favor multiple resistance. Regional resistance rates are not linearly related to actual antibiotic use but are linked to past antibiotic use plus a combination of demographic and geographic factors.

Association between serum uric acid, metabolic syndrome and microalbuminuria in previously untreated essential hypertensive patients.

PubMed

Rodilla, Enrique; Pérez-Lahiguera, Francisco; Costa, José A; González, Carmen; Miralles, Amparo; Moral, Desamparados; Pascual, José María

2009-01-17

The aim of the study was to assess the association of serum uric acid levels with microalbuminuria -urinary albumin excretion (UAE)> or = 30mg/24h-. Cross-sectional study in 429 (220 women) hypertensive, non diabetic, never treated patients (mean age: 47 years) with glomerular filtration rate > or =60ml/min/1.73m(2). The prevalence of microalbuminuria was 20.5%; 18% had hyperuricemia and 47% fulfilled the criteria for metabolic syndrome (MS). Baseline UAE correlated in the unvaried analysis to diastolic blood pressure, waist circumference, high-density lipoprotein cholesterol and uric acid. In multiple linear regression models, only MS (beta=0.113; p=0.03), and serum uric acid values (beta=0.04; p=0.05) were independently associated with logUAE, after adjustment for age and sex. Hyperuricemia (serum uric acid level > or =7.0mg/dl for men and > or =6.5mg/dl for women; odds ratio=2.18; 95% confidence interval, 1.21-3.92; p=0.010), and MS (odds ratio=2.16; 95% confidence interval, 1.32-3.53; p=0.002) were independently associated with a higher risk of microalbuminuria in multiple logistic regression analyses. The prevalence of microalbuminuria was 45.8% in patients with coexistent MS and hyperuricemia, as compared to 13.6% in hypertensive patients without it (p<0.001). In patients with concomitant MS and hyperuricemia the probability of being microalbuminuric was 3.7 times higher than in patients without those factors. Serum uric acid level is associated with microalbuminuria. Coexistence of MS and hyperuricemia in hypertensive patients increases almost 4 times the odds of being microalbuminuric.

A Gaussian theory for fluctuations in simple liquids.

PubMed

Krüger, Matthias; Dean, David S

2017-04-07

Assuming an effective quadratic Hamiltonian, we derive an approximate, linear stochastic equation of motion for the density-fluctuations in liquids, composed of overdamped Brownian particles. From this approach, time dependent two point correlation functions (such as the intermediate scattering function) are derived. We show that this correlation function is exact at short times, for any interaction and, in particular, for arbitrary external potentials so that it applies to confined systems. Furthermore, we discuss the relation of this approach to previous ones, such as dynamical density functional theory as well as the formally exact treatment. This approach, inspired by the well known Landau-Ginzburg Hamiltonians, and the corresponding "Model B" equation of motion, may be seen as its microscopic version, containing information about the details on the particle level.

A Gaussian theory for fluctuations in simple liquids

NASA Astrophysics Data System (ADS)

Krüger, Matthias; Dean, David S.

2017-04-01

Assuming an effective quadratic Hamiltonian, we derive an approximate, linear stochastic equation of motion for the density-fluctuations in liquids, composed of overdamped Brownian particles. From this approach, time dependent two point correlation functions (such as the intermediate scattering function) are derived. We show that this correlation function is exact at short times, for any interaction and, in particular, for arbitrary external potentials so that it applies to confined systems. Furthermore, we discuss the relation of this approach to previous ones, such as dynamical density functional theory as well as the formally exact treatment. This approach, inspired by the well known Landau-Ginzburg Hamiltonians, and the corresponding "Model B" equation of motion, may be seen as its microscopic version, containing information about the details on the particle level.

Predictors for assessing electronic messaging between nurses and general practitioners as a useful tool for communication in home health care services: a cross-sectional study.

PubMed

Lyngstad, Merete; Hofoss, Dag; Grimsmo, Anders; Hellesø, Ragnhild

2015-02-17

Nurses providing home health care services are dependent on access to patient information and communicating with general practitioners (GPs) to deliver safe and effective health care to patients. Information and communication technology (ICT) systems are viewed as powerful tools for this purpose. In Norway, a standardized electronic messaging (e-messaging) system is currently being established in health care. The aim of this study was to explore home health care nurses' assessments of the utility of the e-messaging system for communicating with GPs and identify elements that influence the assessment of e-messaging as a useful communication tool. The data were collected using a self-developed questionnaire based on variables identified by focus group interviews with home health care nurses (n=425) who used e-messaging and existing research. Data were analyzed using logistic regression analyses. Over two-thirds (425/632, 67.2%) of the home health care nurses returned the questionnaire. A high proportion (388/399, 97.2%) of the home health care nurses who returned the questionnaire found the e-messaging system to be a useful tool for communication with GPs. The odds of reporting that e-messaging was a useful tool were over five times higher (OR 5.1, CI 2.489-10.631, P<.001) if the nurses agreed or strongly agreed that e-messaging was easy to use. The odds of finding e-messaging easy to use were nearly seven times higher (OR 6.9, CI 1.713-27.899, P=.007) if the nurses did not consider the system functionality poor. If the nurses had received training in the use of e-messaging, the odds were over six times higher (OR 6.6, CI 2.515-17.437, P<.001) that they would consider e-messaging easy to use. The odds that a home health care nurse would experience e-messaging as easy to use increased as the full-time equivalent percentage of the nurses increased (OR 1.032, CI 1.001-1.064, P=.045). This study has shown that technical (ease of use and system functionality), organizational (training), and individual (full-time equivalent percentage) elements had an impact on home health care nurses' assessments of using e-messaging to communicate with GPs. By identifying these elements, it is easier to determine which interventions are the most important for the development and implementation of ICT systems in home health care services.

Predictors for Assessing Electronic Messaging Between Nurses and General Practitioners as a Useful Tool for Communication in Home Health Care Services: A Cross-Sectional Study

PubMed Central

Hofoss, Dag; Grimsmo, Anders; Hellesø, Ragnhild

2015-01-01

Background Nurses providing home health care services are dependent on access to patient information and communicating with general practitioners (GPs) to deliver safe and effective health care to patients. Information and communication technology (ICT) systems are viewed as powerful tools for this purpose. In Norway, a standardized electronic messaging (e-messaging) system is currently being established in health care. Objective The aim of this study was to explore home health care nurses’ assessments of the utility of the e-messaging system for communicating with GPs and identify elements that influence the assessment of e-messaging as a useful communication tool. Methods The data were collected using a self-developed questionnaire based on variables identified by focus group interviews with home health care nurses (n=425) who used e-messaging and existing research. Data were analyzed using logistic regression analyses. Results Over two-thirds (425/632, 67.2%) of the home health care nurses returned the questionnaire. A high proportion (388/399, 97.2%) of the home health care nurses who returned the questionnaire found the e-messaging system to be a useful tool for communication with GPs. The odds of reporting that e-messaging was a useful tool were over five times higher (OR 5.1, CI 2.489-10.631, P<.001) if the nurses agreed or strongly agreed that e-messaging was easy to use. The odds of finding e-messaging easy to use were nearly seven times higher (OR 6.9, CI 1.713-27.899, P=.007) if the nurses did not consider the system functionality poor. If the nurses had received training in the use of e-messaging, the odds were over six times higher (OR 6.6, CI 2.515-17.437, P<.001) that they would consider e-messaging easy to use. The odds that a home health care nurse would experience e-messaging as easy to use increased as the full-time equivalent percentage of the nurses increased (OR 1.032, CI 1.001-1.064, P=.045). Conclusions This study has shown that technical (ease of use and system functionality), organizational (training), and individual (full-time equivalent percentage) elements had an impact on home health care nurses’ assessments of using e-messaging to communicate with GPs. By identifying these elements, it is easier to determine which interventions are the most important for the development and implementation of ICT systems in home health care services. PMID:25691234

Empirical models for fitting of oral concentration time curves with and without an intravenous reference.

PubMed

Weiss, Michael

2017-06-01

Appropriate model selection is important in fitting oral concentration-time data due to the complex character of the absorption process. When IV reference data are available, the problem is the selection of an empirical input function (absorption model). In the present examples a weighted sum of inverse Gaussian density functions (IG) was found most useful. It is shown that alternative models (gamma and Weibull density) are only valid if the input function is log-concave. Furthermore, it is demonstrated for the first time that the sum of IGs model can be also applied to fit oral data directly (without IV data). In the present examples, a weighted sum of two or three IGs was sufficient. From the parameters of this function, the model-independent measures AUC and mean residence time can be calculated. It turned out that a good fit of the data in the terminal phase is essential to avoid parameter biased estimates. The time course of fractional elimination rate and the concept of log-concavity have proved as useful tools in model selection.

Exact mean-energy expansion of Ginibre's gas for coupling constants Γ =2 ×(oddinteger)

NASA Astrophysics Data System (ADS)

Salazar, R.; Téllez, G.

2017-12-01

Using the approach of a Vandermonde determinant to the power Γ =Q2/kBT expansion on monomial functions, a way to find the excess energy Uexc of the two-dimensional one-component plasma (2DOCP) on hard and soft disks (or a Dyson gas) for odd values of Γ /2 is provided. At Γ =2 , the present study not only corroborates the result for the particle-particle energy contribution of the Dyson gas found by Shakirov [Shakirov, Phys. Lett. A 375, 984 (2011), 10.1016/j.physleta.2011.01.004] by using an alternative approach, but also provides the exact N -finite expansion of the excess energy of the 2DOCP on the hard disk. The excess energy is fitted to the ansatz of the form Uexc=K1N +K2√{N }+K3+K4/N +O (1 /N2) to study the finite-size correction, with Ki coefficients and N the number of particles. In particular, the bulk term of the excess energy is in agreement with the well known result of Jancovici for the hard disk in the thermodynamic limit [Jancovici, Phys. Rev. Lett. 46, 386 (1981), 10.1103/PhysRevLett.46.386]. Finally, an expression is found for the pair correlation function which still keeps a link with the random matrix theory via the kernel in the Ginibre ensemble [Ginibre, J. Math. Phys. 6, 440 (1965), 10.1063/1.1704292] for odd values of Γ /2 . A comparison between the analytical two-body density function and histograms obtained with Monte Carlo simulations for small systems and Γ =2 ,6 ,10 ,... shows that the approach described in this paper may be used to study analytically the crossover behavior from systems in the fluid phase to small crystals.

Orientifolding of the ABJ Fermi gas

NASA Astrophysics Data System (ADS)

Okuyama, Kazumi

2016-03-01

The grand partition functions of ABJ theory can be factorized into even and odd parts under the reflection of fermion coordinate in the Fermi gas approach. In some cases, the even/odd part of ABJ grand partition function is equal to that of {N}=5O(n)× USp({n}^') theory, hence it is natural to think of the even/odd projection of grand partition function as an orientifolding of ABJ Fermi gas system. By a systematic WKB analysis, we determine the coefficients in the perturbative part of grand potential of such orientifold ABJ theory. We also find the exact form of the first few "half-instanton" corrections coming from the twisted sector of the reflection of fermion coordinate. For the Chern-Simons level k = 2 ,4 ,8 we find closed form expressions of the grand partition functions of orientifold ABJ theory, and for k = 2 , 4 we prove the functional relations among the grand partition functions conjectured in arXiv:1410.7658.

Phase space explorations in time dependent density functional theory

NASA Astrophysics Data System (ADS)

Rajam, Aruna K.

Time dependent density functional theory (TDDFT) is one of the useful tools for the study of the dynamic behavior of correlated electronic systems under the influence of external potentials. The success of this formally exact theory practically relies on approximations for the exchange-correlation potential which is a complicated functional of the co-ordinate density, non-local in space and time. Adiabatic approximations (such as ALDA), which are local in time, are most commonly used in the increasing applications of the field. Going beyond ALDA, has been proved difficult leading to mathematical inconsistencies. We explore the regions where the theory faces challenges, and try to answer some of them via the insights from two electron model systems. In this thesis work we propose a phase-space extension of the TDDFT. We want to answer the challenges the theory is facing currently by exploring the one-body phase-space. We give a general introduction to this theory and its mathematical background in the first chapter. In second chapter, we carryout a detailed study of instantaneous phase-space densities and argue that the functionals of distributions can be a better alternative to the nonlocality issue of the exchange-correlation potentials. For this we study in detail the interacting and the non-interacting phase-space distributions for Hookes atom model. The applicability of ALDA-based TDDFT for the dynamics in strongfields can become severely problematic due to the failure of single-Slater determinant picture.. In the third chapter, we analyze how the phase-space distributions can shine some light into this problem. We do a comparative study of Kohn-Sham and interacting phase-space and momentum distributions for single ionization and double ionization systems. Using a simple model of two-electron systems, we have showed that the momentum distribution computed directly from the exact KS system contains spurious oscillations: a non-classical description of the essentially classical two-electron dynamics. In Time dependent density matrix functional theory (TDDMFT), the evolution scheme of the 1RDM (first order reduced density matrix) contains second-order reduced density matrix (2RDM), which has to be expressed in terms of 1RDMs. Any non-correlated approximations (Hartree-Fock) for 2RDM would fail to capture the natural occupations of the system. In our fourth chapter, we show that by applying the quasi-classical and semi-classical approximations one can capture the natural occupations of the excited systems. We study a time-dependent Moshinsky atom model for this. The fifth chapter contains a comparative work on the existing non-local exchange-correlation kernels that are based on current density response frame work and the co-moving frame work. We show that the two approaches though coinciding with each other in linear response regime, actually turn out to be different in non-linear regime.

Reference models for thermospheric NO

NASA Technical Reports Server (NTRS)

Barth, C. A.

1989-01-01

Nitric oxide has been measured with an ultraviolet spectrometer on the polar-orbiting satellite Solar Mesosphere Explorer (SME) for the period January 1982 to August 1986. The nitric oxide database contains densities at all latitudes sorted into 5 degree bins and at altitudes between 100 and 140 km sorted into 3.3 km-bins. The largest densities occur at latitudes in the auroral zones where the density varies as a function of geomagnetic activity. Variations of a factor of 10 occur between times of intense activity and quiet times. At low latitudes, the nitric oxide density at 110 km varies from a mean value of 3 times 10(exp 7) molecules per cubic cm in January 1982 to a mean value of 4 times 10(exp 6) molecules per cubic cm during solar minimum conditions in 1986. In addition, the low-latitude nitric oxide density varies plus or minus 50 percent with a period of 27 days during times of high solar activity.

Ecological structure and function differs between habitats dominated by seagrasses and green seaweeds.

PubMed

Tuya, Fernando; Png-Gonzalez, Lydia; Riera, Rodrigo; Haroun, Ricardo; Espino, Fernando

2014-07-01

Marine vegetated habitats, e.g. seagrass meadows, deliver essential functions and services to coastal ecosystems and human welfare. Impacts induced by humans, however, have facilitated the replacement of seagrasses by alternative vegetation, e.g. green rhizophytic seaweeds. The implications of habitat shifts for ecosystem attributes and processes and the services they deliver remain poorly known. In this study, we compared ecosystem structure and function between Cymodocea nodosa seagrass meadows and bottoms dominated by Caulerpa prolifera, a green, native, rhizophytic seaweed, through 5 ecological proxies: (i) primary production (via community metabolism), (ii) composition and abundance of epifauna (a proxy for provision of habitat for epifauna), composition and abundance of (iii) small-sized (juvenile) and (iv) large-sized (adult) fishes (proxies for provision of habitat for fishes), and (v) sediment retention (a proxy for sediment stabilization). Four of these proxies were greater in C. nodosa seagrass meadows than in C. prolifera beds: gross primary productivity (∼1.4 times), the total abundance, species density and biomass of small-sized fishes (∼2.1, 1.3 and 1.3 times, respectively), the total abundance and species density of large-sized fishes (∼3.6 and 1.5 times, respectively), and sediment stabilization (∼1.4 times). In contrast, the total abundance and species density of epifauna was larger (∼3.1 and 1.7 times, respectively) in C. prolifera than in C. nodosa seagrass beds. These results suggest that ecosystem structure and function may differ if seagrasses are replaced by green rhizophytic seaweeds. Importantly, ecosystem functions may not be appropriate surrogates for one another. As a result, assessments of ecosystem services associated with ecosystem functions cannot be based on exclusively one service that is expected to benefit other services. Copyright © 2014 Elsevier Ltd. All rights reserved.

Documented family violence and risk of suicide attempt among U.S. Army soldiers.

PubMed

Ursano, Robert J; Stein, Murray B; Herberman Mash, Holly B; Naifeh, James A; Fullerton, Carol S; Zaslavsky, Alan M; Ng, Tsz Hin Hinz; Aliaga, Pablo A; Wynn, Gary H; Dinh, Hieu M; McCarroll, James E; Sampson, Nancy A; Kao, Tzu-Cheg; Schoenbaum, Michael; Heeringa, Steven G; Kessler, Ronald C

2018-04-01

Suicide attempt (SA) rates in the U.S. Army increased substantially during the wars in Afghanistan and Iraq. This study examined associations of family violence (FV) history with SA risk among soldiers. Using administrative data from the Army Study to Assess Risk and Resilience in Servicemembers (Army STARRS), we identified person-month records of active duty, Regular Army, enlisted soldiers with medically documented SAs from 2004 to 2009 (n = 9650) and a sample of control person-months (n = 153,528). Logistic regression analyses examined associations of FV with SA, adjusting for socio-demographics, service-related characteristics, and prior mental health diagnosis. Odds of SA were higher in soldiers with a FV history and increased as the number of FV events increased. Soldiers experiencing past-month FV were almost five times as likely to attempt suicide as those with no FV history. Odds of SA were elevated for both perpetrators and those who were exclusively victims. Male perpetrators had higher odds of SA than male victims, whereas female perpetrators and female victims did not differ in SA risk. A discrete-time hazard function indicated that SA risk was highest in the initial months following the first FV event. FV is an important consideration in understanding risk of SA among soldiers. Published by Elsevier B.V.

Hybrid asymptotic-numerical approach for estimating first-passage-time densities of the two-dimensional narrow capture problem.

PubMed

Lindsay, A E; Spoonmore, R T; Tzou, J C

2016-10-01

A hybrid asymptotic-numerical method is presented for obtaining an asymptotic estimate for the full probability distribution of capture times of a random walker by multiple small traps located inside a bounded two-dimensional domain with a reflecting boundary. As motivation for this study, we calculate the variance in the capture time of a random walker by a single interior trap and determine this quantity to be comparable in magnitude to the mean. This implies that the mean is not necessarily reflective of typical capture times and that the full density must be determined. To solve the underlying diffusion equation, the method of Laplace transforms is used to obtain an elliptic problem of modified Helmholtz type. In the limit of vanishing trap sizes, each trap is represented as a Dirac point source that permits the solution of the transform equation to be represented as a superposition of Helmholtz Green's functions. Using this solution, we construct asymptotic short-time solutions of the first-passage-time density, which captures peaks associated with rapid capture by the absorbing traps. When numerical evaluation of the Helmholtz Green's function is employed followed by numerical inversion of the Laplace transform, the method reproduces the density for larger times. We demonstrate the accuracy of our solution technique with a comparison to statistics obtained from a time-dependent solution of the diffusion equation and discrete particle simulations. In particular, we demonstrate that the method is capable of capturing the multimodal behavior in the capture time density that arises when the traps are strategically arranged. The hybrid method presented can be applied to scenarios involving both arbitrary domains and trap shapes.

Dielectric properties of organic solvents from non-polarizable molecular dynamics simulation with electronic continuum model and density functional theory.

PubMed

Lee, Sanghun; Park, Sung Soo

2011-11-03

Dielectric constants of electrolytic organic solvents are calculated employing nonpolarizable Molecular Dynamics simulation with Electronic Continuum (MDEC) model and Density Functional Theory. The molecular polarizabilities are obtained by the B3LYP/6-311++G(d,p) level of theory to estimate high-frequency refractive indices while the densities and dipole moment fluctuations are computed using nonpolarizable MD simulations. The dielectric constants reproduced from these procedures are evaluated to provide a reliable approach for estimating the experimental data. An additional feature, two representative solvents which have similar molecular weights but are different dielectric properties, i.e., ethyl methyl carbonate and propylene carbonate, are compared using MD simulations and the distinctly different dielectric behaviors are observed at short times as well as at long times.

Time-dependent density functional theory description of total photoabsorption cross sections

NASA Astrophysics Data System (ADS)

Tenorio, Bruno Nunes Cabral; Nascimento, Marco Antonio Chaer; Rocha, Alexandre Braga

2018-02-01

The time-dependent version of the density functional theory (TDDFT) has been used to calculate the total photoabsorption cross section of a number of molecules, namely, benzene, pyridine, furan, pyrrole, thiophene, phenol, naphthalene, and anthracene. The discrete electronic pseudo-spectra, obtained in a L2 basis set calculation were used in an analytic continuation procedure to obtain the photoabsorption cross sections. The ammonia molecule was chosen as a model system to compare the results obtained with TDDFT to those obtained with the linear response coupled cluster approach in order to make a link with our previous work and establish benchmarks.

Phosphorene quantum dot-fullerene nanocomposites for solar energy conversion: An unexplored inorganic-organic nanohybrid with novel photovoltaic properties

NASA Astrophysics Data System (ADS)

Rajbanshi, Biplab; Kar, Moumita; Sarkar, Pallavi; Sarkar, Pranab

2017-10-01

Using the self-consistent charge density-functional based tight-binding (SCC-DFTB) method, coupled with time-dependent density functional theory (TDDFT) calculations, for the first time we explore the possibility of use of phosphorene quantum dots in solar energy harvesting devices. The phosphorene quantum dots-fullerene (PQDs-PCBA) nanocomposites show type-II band alignment indicating spatial separation of charge carriers. The TDDFT calculations also show that the PQD-fullerene nanocomposites seem to be exciting material for future generation solar energy harvester, with extremely fast charge transfer and very poor recombination rate.

Low Control and High Demands at Work as Risk Factors for Suicide: An Australian National Population-Level Case-Control Study.

PubMed

Milner, Allison; Spittal, Matthew J; Pirkis, Jane; Chastang, Jean-François; Niedhammer, Isabelle; LaMontagne, Anthony D

2017-04-01

Previous research suggests that psychosocial job stressors may be plausible risk factors for suicide. This study assessed the relationship between psychosocial job stressors and suicide mortality across the Australian population. We developed a job exposure matrix to objectively measure job stressors across the working population. Suicide data came from a nationwide coronial register. Living controls were selected from a nationally representative cohort study. Incidence density sampling was used to ensure that controls were sampled at the time of death of each case. The period of observation for both cases and controls was 2001 to 2012. We used multilevel logistic regression to assess the odds of suicide in relation to 2 psychosocial job stressors (job control and job demands), after matching for age, sex, and year of death/survey and adjusting for socioeconomic status. Across 9,010 cases and 14,007 matched controls, our results suggest that low job control (odds ratio [OR], 1.35; 95% confidence interval [CI], 1.26-1.44; p < .001) and high job demands (OR, 1.36; 95% CI, 1.26-1.46; p < .001) were associated with increased odds of male suicide after adjusting for socioeconomic status. High demands were associated with lower odds of female suicide (OR, 0.81; 95% CI, 0.72-0.92; p = .002). It seems that adverse experiences at work are a risk factor for male suicide while not being associated with an elevated risk among females. Future studies on job stressors and suicide are needed, both to further understand the biobehavioral mechanisms explaining the link between job stress and suicide, and to inform targeted prevention initiatives.

Free-energy-based lattice Boltzmann model for the simulation of multiphase flows with density contrast.

PubMed

Shao, J Y; Shu, C; Huang, H B; Chew, Y T

2014-03-01

A free-energy-based phase-field lattice Boltzmann method is proposed in this work to simulate multiphase flows with density contrast. The present method is to improve the Zheng-Shu-Chew (ZSC) model [Zheng, Shu, and Chew, J. Comput. Phys. 218, 353 (2006)] for correct consideration of density contrast in the momentum equation. The original ZSC model uses the particle distribution function in the lattice Boltzmann equation (LBE) for the mean density and momentum, which cannot properly consider the effect of local density variation in the momentum equation. To correctly consider it, the particle distribution function in the LBE must be for the local density and momentum. However, when the LBE of such distribution function is solved, it will encounter a severe numerical instability. To overcome this difficulty, a transformation, which is similar to the one used in the Lee-Lin (LL) model [Lee and Lin, J. Comput. Phys. 206, 16 (2005)] is introduced in this work to change the particle distribution function for the local density and momentum into that for the mean density and momentum. As a result, the present model still uses the particle distribution function for the mean density and momentum, and in the meantime, considers the effect of local density variation in the LBE as a forcing term. Numerical examples demonstrate that both the present model and the LL model can correctly simulate multiphase flows with density contrast, and the present model has an obvious improvement over the ZSC model in terms of solution accuracy. In terms of computational time, the present model is less efficient than the ZSC model, but is much more efficient than the LL model.

Lipid-Lowering Agents and High HDL (High-Density Lipoprotein) Are Inversely Associated With Intracranial Aneurysm Rupture.

PubMed

Can, Anil; Castro, Victor M; Dligach, Dmitriy; Finan, Sean; Yu, Sheng; Gainer, Vivian; Shadick, Nancy A; Savova, Guergana; Murphy, Shawn; Cai, Tianxi; Weiss, Scott T; Du, Rose

2018-05-01

Growing evidence from experimental animal models and clinical studies suggests the protective effect of statin use against rupture of intracranial aneurysms; however, results from large studies detailing the relationship between intracranial aneurysm rupture and total cholesterol, HDL (high-density lipoprotein), LDL (low-density lipoprotein), and lipid-lowering agent use are lacking. The medical records of 4701 patients with 6411 intracranial aneurysms diagnosed at the Massachusetts General Hospital and the Brigham and Women's Hospital between 1990 and 2016 were reviewed and analyzed. Patients were separated into ruptured and nonruptured groups. Univariable and multivariable logistic regression analyses were performed to determine the effects of lipids (total cholesterol, LDL, and HDL) and lipid-lowering medications on intracranial aneurysm rupture risk. Propensity score weighting was used to account for differences in baseline characteristics of the cohorts. Lipid-lowering agent use was significantly inversely associated with rupture status (odds ratio, 0.58; 95% confidence interval, 0.47-0.71). In a subgroup analysis of complete cases that includes both lipid-lowering agent use and lipid values, higher HDL levels (odds ratio, 0.95; 95% confidence interval, 0.93-0.98) and lipid-lowering agent use (odds ratio, 0.41; 95% confidence interval, 0.23-0.73) were both significantly and inversely associated with rupture status, whereas total cholesterol and LDL levels were not significant. A monotonic exposure-response curve between HDL levels and risk of aneurysmal rupture was obtained. Higher HDL values and the use of lipid-lowering agents are significantly inversely associated with ruptured intracranial aneurysms. © 2018 American Heart Association, Inc.

A wave function for stock market returns

NASA Astrophysics Data System (ADS)

Ataullah, Ali; Davidson, Ian; Tippett, Mark

2009-02-01

The instantaneous return on the Financial Times-Stock Exchange (FTSE) All Share Index is viewed as a frictionless particle moving in a one-dimensional square well but where there is a non-trivial probability of the particle tunneling into the well’s retaining walls. Our analysis demonstrates how the complementarity principle from quantum mechanics applies to stock market prices and of how the wave function presented by it leads to a probability density which exhibits strong compatibility with returns earned on the FTSE All Share Index. In particular, our analysis shows that the probability density for stock market returns is highly leptokurtic with slight (though not significant) negative skewness. Moreover, the moments of the probability density determined under the complementarity principle employed here are all convergent - in contrast to many of the probability density functions on which the received theory of finance is based.

On the subsystem formulation of linear-response time-dependent DFT.

PubMed

Pavanello, Michele

2013-05-28

A new and thorough derivation of linear-response subsystem time-dependent density functional theory (TD-DFT) is presented and analyzed in detail. Two equivalent derivations are presented and naturally yield self-consistent subsystem TD-DFT equations. One reduces to the subsystem TD-DFT formalism of Neugebauer [J. Chem. Phys. 126, 134116 (2007)]. The other yields Dyson type equations involving three types of subsystem response functions: coupled, uncoupled, and Kohn-Sham. The Dyson type equations for subsystem TD-DFT are derived here for the first time. The response function formalism reveals previously hidden qualities and complications of subsystem TD-DFT compared with the regular TD-DFT of the supersystem. For example, analysis of the pole structure of the subsystem response functions shows that each function contains information about the electronic spectrum of the entire supersystem. In addition, comparison of the subsystem and supersystem response functions shows that, while the correlated response is subsystem additive, the Kohn-Sham response is not. Comparison with the non-subjective partition DFT theory shows that this non-additivity is largely an artifact introduced by the subjective nature of the density partitioning in subsystem DFT.

Predict the Medicare Functional Classification Level (K-level) using the Amputee Mobility Predictor in people with unilateral transfemoral and transtibial amputation: A pilot study.

PubMed

Dillon, Michael P; Major, Matthew J; Kaluf, Brian; Balasanov, Yuri; Fatone, Stefania

2018-04-01

While Amputee Mobility Predictor scores differ between Medicare Functional Classification Levels (K-level), this does not demonstrate that the Amputee Mobility Predictor can accurately predict K-level. To determine how accurately K-level could be predicted using the Amputee Mobility Predictor in combination with patient characteristics for persons with transtibial and transfemoral amputation. Prediction. A cumulative odds ordinal logistic regression was built to determine the effect that the Amputee Mobility Predictor, in combination with patient characteristics, had on the odds of being assigned to a particular K-level in 198 people with transtibial or transfemoral amputation. For people assigned to the K2 or K3 level by their clinician, the Amputee Mobility Predictor predicted the clinician-assigned K-level more than 80% of the time. For people assigned to the K1 or K4 level by their clinician, the prediction of clinician-assigned K-level was less accurate. The odds of being in a higher K-level improved with younger age and transfemoral amputation. Ordinal logistic regression can be used to predict the odds of being assigned to a particular K-level using the Amputee Mobility Predictor and patient characteristics. This pilot study highlighted critical method design issues, such as potential predictor variables and sample size requirements for future prospective research. Clinical relevance This pilot study demonstrated that the odds of being assigned a particular K-level could be predicted using the Amputee Mobility Predictor score and patient characteristics. While the model seemed sufficiently accurate to predict clinician assignment to the K2 or K3 level, further work is needed in larger and more representative samples, particularly for people with low (K1) and high (K4) levels of mobility, to be confident in the model's predictive value prior to use in clinical practice.

Effect of phase and orbital wave parameter choices on CS and IOS degeneracy averaged differential cross sections

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khare, V.; Fitz, D.E.; Kouri, D.J.

1980-09-15

The effect of phase choice and partial wave parameter choice on CS and IOS inelastic degeneracy averaged differential cross sections is studied. An approximate simplified CS scattering amplitude for l-bar=1/2(l'+l) is derived and is shown to have a form which closely resembles the McGuire--Kouri scattering amplitude for odd ..delta..j transitions and reduces to it for even ..delta..j transitions. The choice of phase in the CS wave function is shown to result in different approximations which yield significantly different shapes for the degeneracy averaged differential cross section. Time reversal symmetry arguments are employed to select the proper phase choice. IOS calculationsmore » of the degeneracy averaged differential cross sections of He--CO, He--Cl and Ne--HD using l-bar=1/2(l+l') and the phase choice which ensures proper time reversal symmetry are found to correct the phase disagreement which was previously noted for odd ..delta..j transitions using l-bar=l or l' and either the time reversal phase or other phase choices.« less

On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory.

PubMed

Ziegler, Tom; Krykunov, Mykhaylo

2010-08-21

It is well known that time-dependent density functional theory (TD-DFT) based on standard gradient corrected functionals affords both a quantitative and qualitative incorrect picture of charge transfer transitions between two spatially separated regions. It is shown here that the well known failure can be traced back to the use of linear response theory. Further, it is demonstrated that the inclusion of higher order terms readily affords a qualitatively correct picture even for simple functionals based on the local density approximation. The inclusion of these terms is done within the framework of a newly developed variational approach to excitation energies called constrained variational density functional theory (CV-DFT). To second order [CV(2)-DFT] this theory is identical to adiabatic TD-DFT within the Tamm-Dancoff approximation. With inclusion of fourth order corrections [CV(4)-DFT] it affords a qualitative correct description of charge transfer transitions. It is finally demonstrated that the relaxation of the ground state Kohn-Sham orbitals to first order in response to the change in density on excitation together with CV(4)-DFT affords charge transfer excitations in good agreement with experiment. The new relaxed theory is termed R-CV(4)-DFT. The relaxed scheme represents an effective way in which to introduce double replacements into the description of single electron excitations, something that would otherwise require a frequency dependent kernel.

Serum N(1)-Methylnicotinamide Is Associated With Obesity and Diabetes in Chinese.

PubMed

Liu, Ming; Li, Lihua; Chu, Jihong; Zhu, Boyu; Zhang, Qingtao; Yin, Xueyan; Jiang, Weimin; Dai, Guoliang; Ju, Wenzheng; Wang, Zhenxing; Yang, Qin; Fang, Zhuyuan

2015-08-01

Nicotinamide N-methyltransferase (NNMT) is a novel histone methylation modulator that regulates energy metabolism, and NNMT knockdown prevents diet-induced obesity in mice. However, whether NNMT plays a role in human obesity and type 2 diabetes (T2DM) remains to be elucidated. NNMT catalyzes methylation of nicotinamide to generate N(1)-methylnicotinamide (me-NAM). We aimed to investigate the associations of serum me-NAM with obesity and T2DM in Chinese. The study subjects (n = 1160) were recruited from Dali, a city of Yunnan Province, in southwest China. Anthropometric phenotypes, fasting glucose, and serum lipids were measured. Serum me-NAM was measured by liquid chromatography-mass spectrometry. Serum me-NAM was positively correlated with body mass index and waist circumference and negatively with high-density lipoprotein (P ≤ .03). The correlations remained highly significant in the multivariate adjusted correlation analyses. In men (n = 691), positive correlations between me-NAM and fasting glucose, low-density lipoprotein, liver function, and serum creatinine levels were also observed in both simple and multivariate adjusted correlation analyses. In multiple logistic regression analyses, elevated serum me-NAM was associated with higher risks for overweight/obesity (odds ratios, 2.36 and 5.78; 95% confidence intervals, 1.10-5.08 and 1.78-18.76 for men and women, respectively; P ≤ .03) and diabetes (odds ratios, 1.56 and 1.86; 95% confidence intervals, 1.10-2.22 and 1.05-3.31 for men and women, respectively; P ≤ .03). This first large-scale population study shows that me-NAM, as an indicator of NNMT activity, is strongly associated with obesity and diabetes, supporting NNMT as a potential target for treating obesity and diabetes in humans.

High Density Diffusion-Free Nanowell Arrays

PubMed Central

Takulapalli, Bharath R; Qiu, Ji; Magee, D. Mitchell; Kahn, Peter; Brunner, Al; Barker, Kristi; Means, Steven; Miersch, Shane; Bian, Xiaofang; Mendoza, Alex; Festa, Fernanda; Syal, Karan; Park, Jin; LaBaer, Joshua; Wiktor, Peter

2012-01-01

Proteomics aspires to elucidate the functions of all proteins. Protein microarrays provide an important step by enabling high-throughput studies of displayed proteins. However, many functional assays of proteins include untethered intermediates or products, which could frustrate the use of planar arrays at very high densities because of diffusion to neighboring features. The nucleic acid programmable protein array (NAPPA), is a robust, in situ synthesis method for producing functional proteins just-in-time, which includes steps with diffusible intermediates. We determined that diffusion of expressed proteins led to cross-binding at neighboring spots at very high densities with reduced inter-spot spacing. To address this limitation, we have developed an innovative platform using photolithographically-etched discrete silicon nanowells and used NAPPA as a test case. This arrested protein diffusion and cross-binding. We present confined high density protein expression and display, as well as functional protein-protein interactions, in 8,000 nanowell arrays. This is the highest density of individual proteins in nano-vessels demonstrated on a single slide. We further present proof of principle results on ultra-high density protein arrays capable of up to 24,000 nanowells on a single slide. PMID:22742968

Discontinuous functional for linear-response time-dependent density-functional theory: The exact-exchange kernel and approximate forms

NASA Astrophysics Data System (ADS)

Hellgren, Maria; Gross, E. K. U.

2013-11-01

We present a detailed study of the exact-exchange (EXX) kernel of time-dependent density-functional theory with an emphasis on its discontinuity at integer particle numbers. It was recently found that this exact property leads to sharp peaks and step features in the kernel that diverge in the dissociation limit of diatomic systems [Hellgren and Gross, Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.85.022514 85, 022514 (2012)]. To further analyze the discontinuity of the kernel, we here make use of two different approximations to the EXX kernel: the Petersilka Gossmann Gross (PGG) approximation and a common energy denominator approximation (CEDA). It is demonstrated that whereas the PGG approximation neglects the discontinuity, the CEDA includes it explicitly. By studying model molecular systems it is shown that the so-called field-counteracting effect in the density-functional description of molecular chains can be viewed in terms of the discontinuity of the static kernel. The role of the frequency dependence is also investigated, highlighting its importance for long-range charge-transfer excitations as well as inner-shell excitations.

Spectroscopic properties of nuclear skyrme energy density functionals.

PubMed

Tarpanov, D; Dobaczewski, J; Toivanen, J; Carlsson, B G

2014-12-19

We address the question of how to improve the agreement between theoretical nuclear single-particle energies (SPEs) and observations. Empirically, in doubly magic nuclei, the SPEs can be deduced from spectroscopic properties of odd nuclei that have one more or one less neutron or proton. Theoretically, bare SPEs, before being confronted with observations, must be corrected for the effects of the particle vibration coupling (PVC). In the present work, we determine the PVC corrections in a fully self-consistent way. Then, we adjust the SPEs, with PVC corrections included, to empirical data. In this way, the agreement with observations, on average, improves; nevertheless, large discrepancies still remain. We conclude that the main source of disagreement is still in the underlying mean fields, and not in including or neglecting the PVC corrections.

Foot Function, Foot Pain, and Falls in Older Adults: the Framingham Foot Study

PubMed Central

Awale, Arunima; Hagedorn, Thomas J.; Dufour, Alyssa B.; Menz, Hylton B.; Casey, Virginia A.; Hannan, Marian T.

2017-01-01

Background Although foot pain has been linked to fall risk, contributions of pain severity, foot posture or foot function are unclear. These factors were examined in a cohort of older adults. Objective The purpose of this study was to examine the associations of foot pain, severity of foot pain and measures of foot posture and dynamic foot function with reported falls in a large, well-described cohort of older adults from the Framingham Foot Study. Methods Foot pain, posture and function were collected from Framingham Foot Study participants who were queried about falls over the past year (0, 1, 2+ falls). Logistic regression was used to calculate odds ratios (OR) and 95% confidence intervals (CI) for the relation of falls with foot pain, pain severity, foot posture, and foot function adjusting for covariates. Results Of 1375 participants, mean age was 69y; 57% were female; 21% reported foot pain (40% mild pain, 47% moderate, 13% severe pain). One-third reported falls in past year (1 fall: n=263, 2+ falls: n=152). Foot pain was associated with a 62% increased odds of recurrent falls. Those with moderate and severe foot pain showed increased odds of 2+ falls (OR=1.78, CI 1.06–2.99, and OR = 3.25, CI 1.65–7.48, respectively) compared to no foot pain. Foot function was not associated with falls. Compared to normal foot posture, those with planus foot posture had 78% higher odds of 2+ falls. Conclusion Higher odds of recurrent falls were observed in individuals with foot pain, especially severe foot pain, as well as individuals with planus foot posture, indicating that both foot pain and foot posture may play a role in increasing the risk of falls among older adults. PMID:28482340

The Interplay among Preschool Child and Family Factors and the Development of ODD Symptoms

ERIC Educational Resources Information Center

Harvey, Elizabeth A.; Metcalfe, Lindsay A.

2012-01-01

The present study examined (a) the interactions between early behavior, early parenting, and early family adversity in predicting later oppositional defiant disorder (ODD) symptoms, and (b) the reciprocal relations between parent functioning and ODD symptoms across the preschool years. Participants were 258 three-year-old children (138 boys, 120…

Finite-time stabilisation of a class of switched nonlinear systems with state constraints

NASA Astrophysics Data System (ADS)

Huang, Shipei; Xiang, Zhengrong

2018-06-01

This paper investigates the finite-time stabilisation for a class of switched nonlinear systems with state constraints. Some power orders of the system are allowed to be ratios of positive even integers over odd integers. A Barrier Lyapunov function is introduced to guarantee that the state constraint is not violated at any time. Using the convex combination method and a recursive design approach, a state-dependent switching law and state feedback controllers of individual subsystems are constructed such that the closed-loop system is finite-time stable without violation of the state constraint. Two examples are provided to show the effectiveness of the proposed method.

Closed-Shell Polycyclic Aromatic Hydrocarbon Cations: A New Category of Interstellar Polycyclic Aromatic Hydrocarbons

NASA Technical Reports Server (NTRS)

Hudgins, Douglas M.; Bauschlicher, Charles W., Jr.; Allamandola, Louis J.; DeVincenzi, Donald (Technical Monitor)

2001-01-01

Density functional theory has been employed to calculate the harmonic frequencies and intensities of a range of polycyclic aromatic hydrocarbon (PAH) cations that explore both size and electronic structure effects of the infrared spectroscopic properties of these species. The sample extends the size range of PAH species considered to more than 50 carbon atoms and includes several representatives from each of two heretofore unexplored categories of PAH cations: (1) fully benzenoid PAH cations whose carbon skeleton is composed of an odd number of carbon atoms (C(sub odd) PAHs); and (2) protonated PAH cations (HPAH+). Unlike the radical electronic structures of the PAH cations that have been the subject of previous theoretical and experimental work, the species in these two classes have a closed-shell electronic configuration. The calculated spectra of circumcoronene, C54H18 in both neutral and (radical) cationic form are also reported and compared with those of the other species. Overall, the C(sub odd) PAHs spectra are dominated by strong CC stretching modes near 1600 cm(exp -1) and display spectra that are remarkably insensitive to molecular size. The HPAH+ species evince a more complex spectrum consistent with the added contributions of aliphatic modes and their generally lower symmetry. Finally, for both classes of closed-shell cations, the intensity of the aromatic CH stretching modes is found to increase with molecular size far out of proportion with the number of CH groups, approaching a value more typical of neutral PAHs for the largest species studied.

Surface Magnetism on pristine silicon thin film for spin and valley transport

NASA Astrophysics Data System (ADS)

Sun, Jia-Tao

The spin and valley degree of freedom for an electron have received tremendous attention in condensed matters physics because of the potential application for spintronics and valleytronics. It has been widely accepted that d0 light elemental materials of single component are not taken as ferromagnetic candidates because of the absence of odd paired electrons. The ferromagnetism has to be introduced by ferromagnetic impurity, edge functionalization, or proximity with ferromagnetic neighbors etc. These special surface or interface structures require atomically precise control which significantly increases experimental uncertainty and theoretical understanding. By means of density functional theory (DFT) computations, we found that the spin- and valley- polarized state can be introduced in pristine silicon thin films without any alien components. The key point to this aim is the formation of graphene-like hexagonal structures making a spin-polarized Dirac fermion with half-filling. The resulting fundamental physics such as quantum valley Hall effect (QVHE), quantum anomalous Hall effect (QAHE) and magnetoelectric effect will be discussed.

A VLA (Very Large Array) Search for 5 GHz Radio Transients and Variables at Low Galactic Latitudes

NASA Technical Reports Server (NTRS)

Ofek, E. O.; Frail, D. A.; Breslauer, B.; Kulkarni, S. R.; Chandra, P.; Gal-Yam, A.; Kasliwal, M. M.; Gehrels, N.

2012-01-01

We present the results of a 5GHz survey with the Very Large Array (VLA) and the expanded VLA, designed to search for short-lived (approx < 1 day) transients and to characterize the variability of radio sources at milli-Jansky levels. A total sky area of 2.66 sq. deg, spread over 141 fields at low Galactic latitudes (b approx equals 6 - 8 deg) was observed 16 times with a cadence that was chosen to sample timescales of days, months and years. Most of the data were reduced, analyzed and searched for transients in near real time. Interesting candidates were followed up using visible light telescopes (typical delays of 1 - 2 hr) and the X-Ray Telescope on board the Swift satellite. The final processing of the data revealed a single possible transient with a flux density of f(sub v) approx equals 2.4mJy. This implies a transients sky surface density of kappa(f(sub v) > 1.8mJy) = 0.039(exp +0.13,+0.18) (sub .0.032,.0.038) / sq. deg (1, 2 sigma confidence errors). This areal density is consistent with the sky surface density of transients from the Bower et al. survey extrapolated to 1.8mJy. Our observed transient areal density is consistent with a Neutron Stars (NSs) origin for these events. Furthermore, we use the data to measure the sources variability on days to years time scales, and we present the variability structure function of 5GHz sources. The mean structure function shows a fast increase on approximately 1 day time scale, followed by a slower increase on time scales of up to 10 days. On time scales between 10 - 60 days the structure function is roughly constant. We find that approx > 30% of the unresolved sources brighter than 1.8mJy are variable at the > 4-sigma confidence level, presumably due mainly to refractive scintillation.

Optimal estimation for discrete time jump processes

NASA Technical Reports Server (NTRS)

Vaca, M. V.; Tretter, S. A.

1977-01-01

Optimum estimates of nonobservable random variables or random processes which influence the rate functions of a discrete time jump process (DTJP) are obtained. The approach is based on the a posteriori probability of a nonobservable event expressed in terms of the a priori probability of that event and of the sample function probability of the DTJP. A general representation for optimum estimates and recursive equations for minimum mean squared error (MMSE) estimates are obtained. MMSE estimates are nonlinear functions of the observations. The problem of estimating the rate of a DTJP when the rate is a random variable with a probability density function of the form cx super K (l-x) super m and show that the MMSE estimates are linear in this case. This class of density functions explains why there are insignificant differences between optimum unconstrained and linear MMSE estimates in a variety of problems.

Optimal estimation for discrete time jump processes

NASA Technical Reports Server (NTRS)

Vaca, M. V.; Tretter, S. A.

1978-01-01

Optimum estimates of nonobservable random variables or random processes which influence the rate functions of a discrete time jump process (DTJP) are derived. The approach used is based on the a posteriori probability of a nonobservable event expressed in terms of the a priori probability of that event and of the sample function probability of the DTJP. Thus a general representation is obtained for optimum estimates, and recursive equations are derived for minimum mean-squared error (MMSE) estimates. In general, MMSE estimates are nonlinear functions of the observations. The problem is considered of estimating the rate of a DTJP when the rate is a random variable with a beta probability density function and the jump amplitudes are binomially distributed. It is shown that the MMSE estimates are linear. The class of beta density functions is rather rich and explains why there are insignificant differences between optimum unconstrained and linear MMSE estimates in a variety of problems.

Molecular Excitation Energies from Time-Dependent Density Functional Theory Employing Random-Phase Approximation Hessians with Exact Exchange.

PubMed

Heßelmann, Andreas

2015-04-14

Molecular excitation energies have been calculated with time-dependent density-functional theory (TDDFT) using random-phase approximation Hessians augmented with exact exchange contributions in various orders. It has been observed that this approach yields fairly accurate local valence excitations if combined with accurate asymptotically corrected exchange-correlation potentials used in the ground-state Kohn-Sham calculations. The inclusion of long-range particle-particle with hole-hole interactions in the kernel leads to errors of 0.14 eV only for the lowest excitations of a selection of three alkene, three carbonyl, and five azabenzene molecules, thus surpassing the accuracy of a number of common TDDFT and even some wave function correlation methods. In the case of long-range charge-transfer excitations, the method typically underestimates accurate reference excitation energies by 8% on average, which is better than with standard hybrid-GGA functionals but worse compared to range-separated functional approximations.

Very High-Frequency (VHF) ionospheric scintillation fading measurements at Lima, Peru

NASA Technical Reports Server (NTRS)

Blank, H. A.; Golden, T. S.

1972-01-01

During the spring equinox of 1970, scintillating signals at VHF (136.4 MHz) were observed at Lima, Peru. The transmission originated from ATS 3 and was observed through a pair of antennas spaced 1200 feet apart on an east-west baseline. The empirical data were digitized, reduced, and analyzed. The results include amplitude probability density and distribution functions, time autocorrelation functions, cross correlation functions for the spaced antennas, and appropriate spectral density functions. Results show estimates of the statistics of the ground diffraction pattern to gain insight into gross ionospheric irregularity size, and irregularity velocity in the antenna planes.

Physical and Sensory Functioning over Time and Satisfaction with Care: The Implications of Getting Better or Getting Worse

PubMed Central

Iezzoni, Lisa I; Davis, Roger B; Soukup, Jane; O'Day, Bonnie

2004-01-01

Objective To determine whether those persons whose sensory or physical functioning improved or worsened over one year are more or less satisfied with their health care. Data Sources 1996 and 1997 Medicare Current Beneficiary Survey (MCBS). Study Design The MCBS surveys a nationally representative, longitudinal panel of Medicare beneficiaries about their sociodemographic attributes; vision, hearing, and various mobility functions; and 10 items representing satisfaction with and access to health care. Using multivariable logistic regression and controlling for sociodemographic factors, we computed adjusted odds ratios of dissatisfaction with care, examining the effects of changes in sensory or physical functioning. Analyses accounted for MCBS sampling weights. Data Extraction Methods We identified 9,974 community-dwelling respondents, 18 years old and over who answered the 1996 and 1997 MCBS. We assessed five categories of sensory or physical functioning (vision; hearing; walking; reaching overhead; and grasping and writing) and compared 1996 and 1997 responses to identify those whose functioning improved or worsened. Principal Findings Worsened functioning was strongly associated with older age, low income, and low educational attainment. Improved functioning was rarely significantly associated with satisfaction; an exception involved substantially lower rates of dissatisfaction with “ease and convenience” of getting to physicians. Worsened functioning was often statistically significantly associated with dissatisfaction, always with adjusted odds ratios >1.0. Across all five functional categories, persons whose functioning worsened displayed significantly greater dissatisfaction with overall quality, ease, and costs or care. Conclusions Persons whose functioning improved rarely reported better satisfaction than did those whose functioning did not improve, while those whose functioning worsened expressed more systematic reservations about their care. PMID:15533179

Optical properties from time-dependent current-density-functional theory: the case of the alkali metals Na, K, Rb, and Cs

NASA Astrophysics Data System (ADS)

Ferradás, R.; Berger, J. A.; Romaniello, Pina

2018-06-01

We present the optical conductivity as well as the electron-energy loss spectra of the alkali metals Na, K, Rb, and Cs calculated within time-dependent current-density functional theory. Our ab initio formulation describes from first principles both the Drude-tail and the interband absorption of these metals as well as the most dominant relativistic effects. We show that by using a recently derived current functional [Berger, Phys. Rev. Lett. 115, 137402 (2015)] we obtain an overall good agreement with experiment at a computational cost that is equivalent to the random-phase approximation. We also highlight the importance of the choice of the exchange-correlation potential of the ground state.

Potential barrier classification by short-time measurement

NASA Astrophysics Data System (ADS)

Granot, Er'El; Marchewka, Avi

2006-03-01

We investigate the short-time dynamics of a delta-function potential barrier on an initially confined wave packet. There are mainly two conclusions: (A) At short times the probability density of the first particles that passed through the barrier is unaffected by it. (B) When the barrier is absorptive (i.e., its potential is imaginary) it affects the transmitted wave function at shorter times than a real potential barrier. Therefore, it is possible to distinguish between an imaginary and a real potential barrier by measuring its effect at short times only on the transmitting wave function.

Nonstationary Dynamics Data Analysis with Wavelet-SVD Filtering

NASA Technical Reports Server (NTRS)

Brenner, Marty; Groutage, Dale; Bessette, Denis (Technical Monitor)

2001-01-01

Nonstationary time-frequency analysis is used for identification and classification of aeroelastic and aeroservoelastic dynamics. Time-frequency multiscale wavelet processing generates discrete energy density distributions. The distributions are processed using the singular value decomposition (SVD). Discrete density functions derived from the SVD generate moments that detect the principal features in the data. The SVD standard basis vectors are applied and then compared with a transformed-SVD, or TSVD, which reduces the number of features into more compact energy density concentrations. Finally, from the feature extraction, wavelet-based modal parameter estimation is applied.

A density functional theory (DFT) and time-dependent density functional theory (TDDFT) study on optical transitions in oligo(p-phenylenevinylene)-fullerene dyads and the applicability to resonant energy transfer.

PubMed

Toivonen, Teemu L J; Hukka, Terttu I

2007-06-07

The optical transitions of three different size oligo(p-phenylenevinylene)-fullerene dyads (OPV(n)-MPC(60); n = 2-4) and of the corresponding separate molecules are studied using density functional theory (DFT) and time-dependent density functional theory. The DFT is used to determine the geometries and the electronic structures of the ground states. Transition energies and excited-state structures are obtained from the TDDFT calculations. Resonant energy transfer from OPV(n) to MPC(60) is also studied and the Fermi golden rule is used, along with two simple models to describe the electronic coupling to calculate the energy transfer rates. The hybrid-type PBE0 functional is used with a split-valence basis set augmented with a polarization function (SV(P)) in calculations and the calculated results are compared to the corresponding experimental results. The calculated PBE0 spectra of the OPV(n)-MPC(60) dyads correspond to the experimental spectra very well and are approximately sums of the absorption spectra of the separate OPV(n) and MPC(60) molecules. Also, the absorption energies of OPV(n) and MPC(60) and the emission energies of OPV(n) are predicted well with the PBE0 functional. The PBE0 calculated resonant energy transfer rates are in a good agreement with the experimental rates and show the existence of many possible pathways for energy transfer from the first excited singlet states of the OPV(n) molecules to the MPC(60) molecule.

Association Between Neighborhood-Level Smoking and Individual Smoking Risk: Maternal Smoking Among Latina Women in Pennsylvania

PubMed Central

French, Benjamin; Weibe, Douglas; Camenga, Deepa R.; Yun, Katherine

2015-01-01

Objective We examined whether or not high maternal smoking rates at the neighborhood level increase the likelihood of individual smoking by Latina women in the three months prior to and during pregnancy, independent of other individual and neighborhood factors. Methods This study was observational in nature, using linked vital statistics records for 24,443 Latina women in Pennsylvania (2009–2010) and U.S. Census data for 2,398 census tracts. We used multilevel logistic regression models to determine the individual odds of self-reported maternal smoking given different census tract-level rates of maternal smoking in the previous three years (2006–2008), adjusting for maternal and census-tract characteristics, including ethnic density, population density, and poverty. Results Higher levels of maternal smoking at the census-tract level were associated with increased individual odds of smoking among Latina mothers. In the fully adjusted model, a 10% increase in the neighborhood smoking rate was associated with a 1.28 (95% confidence interval 1.22, 1.34) increase in the individual odds of smoking. Conclusion Latina women living in census tracts where more women have smoked during or immediately prior to pregnancy are themselves at higher risk of smoking during this period. PMID:26556939

Disease management programs in type 2 diabetes: quality of care.

PubMed

Berthold, Heiner K; Bestehorn, Kurt P; Jannowitz, Christina; Krone, Wilhelm; Gouni-Berthold, Ioanna

2011-06-01

To determine whether disease management programs (DMPs) for type 2 diabetes mellitus (T2DM) can improve some processes of care and intermediate outcomes. Two cross-sectional registries of patients with T2DM were used for data extraction before (previous cohort) and after (recent cohort) introduction of DMPs in Germany (N = 78,110). In the recent cohort, 15,293 patients were treated within the DMPs and 9791 were not. Processes of care, medications, and intermediate outcomes (achievement of treatment targets for low-density lipoprotein [LDL] cholesterol, blood pressure, and glycosylated hemoglobin [A1C]) were analyzed using multi- variable, multilevel logistic regression, adjusting for patient case-mix and physician-level clustering to derive odds ratios and 95% confidence intervals (CIs). Availability of structured diabetes education and of lipid, blood pressure, and A1C measurements increased over time. In DMP patients, availability was significantly higher for blood pressure and A1C but not for lipid measurements. Prescription of angiotensin-converting enzyme inhibitors, oral antidiabetic drugs, and insulin increased over time and was more common in DMP patients. Statin prescription increased over time but was not influenced by DMP status. Intermediate outcomes improved over time, but DMPs had no influence on intermediate outcomes except for reaching LDL cholesterol targets (odds ratio 1.12 [95% CI 1.06, 1.19] in favor of DMPs). While there may be some unmeasured confounding, our data suggest that improvement in processes of care by DMPs, as implemented in Germany, only partially translates into improvement of intermediate outcomes.

Multiple hydrogen bonding in excited states of aminopyrazine in methanol solution: time-dependent density functional theory study.

PubMed

Chai, Shuo; Yu, Jie; Han, Yong-Chang; Cong, Shu-Lin

2013-11-01

Aminopyrazine (AP) and AP-methanol complexes have been theoretically studied by using density functional theory (DFT) and time-dependent density functional theory (TDDFT). The excited-state hydrogen bonds are discussed in detail. In the ground state the intermolecular multiple hydrogen bonds can be formed between AP molecule and protic solvents. The AP monomer and hydrogen-bonded complex of AP with one methanol are photoexcited initially to the S2 state, and then transferred to the S1 state via internal conversion. However the complex of AP with two methanol molecules is directly excited to the S1 state. From the calculated electronic excited energies and simulated absorption spectra, we find that the intermolecular hydrogen bonds are strengthened in the electronic excited states. The strengthening is confirmed by the optimized excited-state geometries. The photochemical processes in the electronic excited states are significantly influenced by the excited-state hydrogen bond strengthening. Copyright © 2013 Elsevier B.V. All rights reserved.

Final Technical Report [Scalable methods for electronic excitations and optical responses of nanostructures: mathematics to algorithms to observables

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saad, Yousef

2014-03-19

The master project under which this work is funded had as its main objective to develop computational methods for modeling electronic excited-state and optical properties of various nanostructures. The specific goals of the computer science group were primarily to develop effective numerical algorithms in Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TDDFT). There were essentially four distinct stated objectives. The first objective was to study and develop effective numerical algorithms for solving large eigenvalue problems such as those that arise in Density Functional Theory (DFT) methods. The second objective was to explore so-called linear scaling methods ormore » Methods that avoid diagonalization. The third was to develop effective approaches for Time-Dependent DFT (TDDFT). Our fourth and final objective was to examine effective solution strategies for other problems in electronic excitations, such as the GW/Bethe-Salpeter method, and quantum transport problems.« less

Collision cross sections of N2 by H+ impact at keV energies within time-dependent density-functional theory

NASA Astrophysics Data System (ADS)

Yu, W.; Gao, C.-Z.; Zhang, Y.; Zhang, F. S.; Hutton, R.; Zou, Y.; Wei, B.

2018-03-01

We calculate electron capture and ionization cross sections of N2 impacted by the H+ projectile at keV energies. To this end, we employ the time-dependent density-functional theory coupled nonadiabatically to molecular dynamics. To avoid the explicit treatment of the complex density matrix in the calculation of cross sections, we propose an approximate method based on the assumption of constant ionization rate over the period of the projectile passing the absorbing boundary. Our results agree reasonably well with experimental data and semi-empirical results within the measurement uncertainties in the considered energy range. The discrepancies are mainly attributed to the inadequate description of exchange-correlation functional and the crude approximation for constant ionization rate. Although the present approach does not predict the experiments quantitatively for collision energies below 10 keV, it is still helpful to calculate total cross sections of ion-molecule collisions within a certain energy range.

Relative Concentration of He+ in the Inner Magnetosphere as Observed by the DE 1 Retarding Ion Mass Spectrometer

NASA Technical Reports Server (NTRS)

Craven, P. D.; Gallagher, D. L.; Comfort, R. H.

1997-01-01

With Observations from the retarding ion mass spectrometer on the Dynamics Explorer I from 1981 through 1984, we examine the He(+) to H(+) density ratios as a function of altitude, latitude, season, local time, geomagnetic and solar activity. We find that the ratios are primarily a function of geocentric distance and the solar EUV input. The ratio of the densities, when plotted as a function of geocentric distance, decrease by an order of magnitude from 1 to 4.5 R(sub E). After the He(+) to H(+) density ratios are adjusted for the dependence on radial distance, they decrease nonlinearly by a factor of 5 as the solar EUV proxy varies from about 250 to about 70. When the mean variations with both these parameters are removed, the ratios appear to have no dependence on geomagnetic activity and weak dependence on local time or season, geomagnetic latitude, and L shell.

Density-Functional Theory with Optimized Effective Potential and Self-Interaction Correction for the Double Ionization of He and Be Atoms

NASA Astrophysics Data System (ADS)

Heslar, John; Telnov, Dmitry; Chu, Shih-I.

2012-06-01

We present a self-interaction-free (SIC) time-dependent density-functional theory (TDDFT) for the treatment of double ionization processes of many-electron systems. The method is based on the Krieger-Li-Iafrate (KLI) treatment of the optimized effective potential (OEP) theory and the incorporation of an explicit self-interaction correction (SIC) term. In the framework of the time-dependent density functional theory, we have performed 3D calculations of double ionization of He and Be atoms by strong near-infrared laser fields. We make use of the exchange-correlation potential with the integer discontinuity which improves the description of the double ionization process. We found that proper description of the double ionization requires the TDDFT exchange-correlation potential with the discontinuity with respect to the variation of the spin particle numbers (SPN) only. The results for the intensity-dependent probabilities of single and double ionization are presented and reproduce the famous ``knee'' structure.

Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies.

PubMed

Yang, Yang; Culpitt, Tanner; Hammes-Schiffer, Sharon

2018-04-05

The quantum mechanical treatment of both electrons and protons in the calculation of excited state properties is critical for describing nonadiabatic processes such as photoinduced proton-coupled electron transfer. Multicomponent density functional theory enables the consistent quantum mechanical treatment of more than one type of particle and has been implemented previously for studying ground state molecular properties within the nuclear-electronic orbital (NEO) framework, where all electrons and specified protons are treated quantum mechanically. To enable the study of excited state molecular properties, herein the linear response multicomponent time-dependent density functional theory (TDDFT) is derived and implemented within the NEO framework. Initial applications to FHF - and HCN illustrate that NEO-TDDFT provides accurate proton and electron excitation energies within a single calculation. As its computational cost is similar to that of conventional electronic TDDFT, the NEO-TDDFT approach is promising for diverse applications, particularly nonadiabatic proton transfer reactions, which may exhibit mixed electron-proton vibronic excitations.

Overt Primary Hypothyroidism in an Industrial Area in São Paulo, Brazil: The Impact of Public Disclosure.

PubMed

Zaccarelli-Marino, Maria Angela; Saldiva André, Carmen Diva; Singer, Julio M

2016-11-22

Background : Primary hypothyroidism (PH) is the most common thyroid pathology. Purpose : to evaluate the impact of public disclosure of an unexpected number of PH cases on the frequency of patients seeking medical evaluation for endocrinological diseases. Methods : data on 6306 subjects (3356 living in the surroundings of a petrochemical complex and 2950 in a control region) were collected over a 15-year time span. Thyroid function was determined by serum levels of triiodothyronine, thyroxine, free thyroxine and thyrotrophin. Antithyroglobulin and antithyroperoxidase antibodies and sonographic scans of the thyroid were performed in all patients. The data were analyzed via log-linear models to compute odds and odds ratios. Results : An increasing trend in the odds of PH was detected along the observation period with greater slope in the study region than in the control region. The odds of PH in the post-disclosure period (2002 to 2004) are greater than the corresponding ones in the pre-disclosure period (1989 to 2001). Conclusions : This study shows that living in the surroundings of a petrochemical complex may be an important risk factor for PH for both adults and children. Furthermore, public disclosure of such risk factor contributes to the awareness of the problem and to the possibility of an early diagnosis.

Association between physical activity and academic performance in Korean adolescent students

PubMed Central

2012-01-01

Background Recently, physical activity (PA) was found to improve cognitive and memory functions in the brain; however, no epidemiological studies have specifically investigated this phenomenon in the Korean adolescent student population. The purpose of this study was to investigate the effects of various types of PA undertaken at various frequencies, on the academic performance of Korean adolescent students. Methods A total of 75,066 adolescent students (39,612 males and 35,454 females) from the 7th to the 12th grades took part in the 5th Korea Youth Risk Behavior Web-based Survey (KYRBWS-V) project, conducted in 2009. Using data acquired by that survey, potential relations between PA and academic performance were explored in this current study through multivariate logistic regression analysis incorporating adjustment for covariate variables including age, body mass index, the parents’ education level, and the income status of the family. Results Compared with boys who did not regularly participate in any vigorous PA, those who did so 2, 3, or 4 times a week had greater odds of reporting an average or above-average academic performance. Compared with boys who did not participate in any moderate PA, those who did so 1, 2, 3, 4, or ≥5 times a week also had greater odds of reporting an average or above-average academic performance. Interestingly, when compared with boys who did not participate in any strengthening exercises, those undertaking strengthening exercises ≥5 times a week had lesser odds of reporting a below-average academic performance. Compared with girls who did not regularly participate in any vigorous PA, those who did so ≥5 times a week had greater odds of reporting an average or above-average academic performance. Compared with girls who did not participate in any moderate PA, those that did so 2 or 3 times a week had greater odds of reporting an average or above-average academic performance. Interestingly, when compared with girls who did not regularly participate in any strengthening exercises, those undertaking strengthening exercises ≥5 times a week had lesser odds of reporting a below-average academic performance. Conclusions Our analyses of the relevant data from the KYRBWS-V suggested that vigorous PA was positively correlated with academic performance in the case of boys, and moderate PA was positively correlated with academic performance in both boys and girls. However, strengthening exercises were not positively correlated with academic performance in boys or girls. Furthermore, when undertaken 5 or more times a week, vigorous PA in boys and strengthening exercises in both boys and girls were negatively correlated with academic performance. The results from this study are potentially relevant to the development of future education policies in Korean schools, particularly with regard to early intervention strategies designed to identify and counteract potential factors contributing to academic underachievement. PMID:22471711

Association between physical activity and academic performance in Korean adolescent students.

PubMed

So, Wi-Young

2012-04-02

Recently, physical activity (PA) was found to improve cognitive and memory functions in the brain; however, no epidemiological studies have specifically investigated this phenomenon in the Korean adolescent student population. The purpose of this study was to investigate the effects of various types of PA undertaken at various frequencies, on the academic performance of Korean adolescent students. A total of 75,066 adolescent students (39,612 males and 35,454 females) from the 7th to the 12th grades took part in the 5th Korea Youth Risk Behavior Web-based Survey (KYRBWS-V) project, conducted in 2009. Using data acquired by that survey, potential relations between PA and academic performance were explored in this current study through multivariate logistic regression analysis incorporating adjustment for covariate variables including age, body mass index, the parents' education level, and the income status of the family. Compared with boys who did not regularly participate in any vigorous PA, those who did so 2, 3, or 4 times a week had greater odds of reporting an average or above-average academic performance. Compared with boys who did not participate in any moderate PA, those who did so 1, 2, 3, 4, or ≥5 times a week also had greater odds of reporting an average or above-average academic performance. Interestingly, when compared with boys who did not participate in any strengthening exercises, those undertaking strengthening exercises ≥5 times a week had lesser odds of reporting a below-average academic performance. Compared with girls who did not regularly participate in any vigorous PA, those who did so ≥5 times a week had greater odds of reporting an average or above-average academic performance. Compared with girls who did not participate in any moderate PA, those that did so 2 or 3 times a week had greater odds of reporting an average or above-average academic performance. Interestingly, when compared with girls who did not regularly participate in any strengthening exercises, those undertaking strengthening exercises ≥5 times a week had lesser odds of reporting a below-average academic performance. Our analyses of the relevant data from the KYRBWS-V suggested that vigorous PA was positively correlated with academic performance in the case of boys, and moderate PA was positively correlated with academic performance in both boys and girls. However, strengthening exercises were not positively correlated with academic performance in boys or girls. Furthermore, when undertaken 5 or more times a week, vigorous PA in boys and strengthening exercises in both boys and girls were negatively correlated with academic performance. The results from this study are potentially relevant to the development of future education policies in Korean schools, particularly with regard to early intervention strategies designed to identify and counteract potential factors contributing to academic underachievement.

The Newell Test Should Commit to Diagnosing Dysfunctions

NASA Technical Reports Server (NTRS)

Clancey, William J.

2003-01-01

"Conceptual coordination" analysis bridges connectionism and symbolic approaches by posting a "process memory" by which categories are physically coordinated (as neural networks) in time. Focusing on dysfunctions and odd behaviors like slips reveals the function of consciousness, especially taken-for-granted constructive processes, different from conventional programming constructs. Newell strongly endorsed identifying architectural limits; the heuristic of "diagnose unusual behaviors" will provide targets of opportunity that greatly strengthens the Newell Test.

Is park visitation associated with leisure-time and transportation physical activity?

PubMed

Veitch, Jenny; Ball, Kylie; Crawford, David; Abbott, Gavin; Salmon, Jo

2013-11-01

The aim of this study was to examine whether frequency of park visitation was associated with time spent in various domains of physical activity among adults living in a disadvantaged neighbourhood of Victoria, Australia. In 2009, participants (n=319) self-reported park visitation and physical activity including: walking and cycling for transport, leisure-time walking, leisure-time moderate- to vigorous-intensity physical activity, and total physical activity. The mean number of park visits per week was 3.3 (SD=3.8). Park visitation was associated with greater odds of engaging in high (as compared to low) amounts of transportation physical activity, leisure-time walking, leisure-time moderate- to vigorous-intensity physical activity (MVPA) and total physical activity. Each additional park visit per week was associated with 23% greater odds of being in the high category for transportation physical activity, 26% greater odds of engaging in high amounts of leisure-time walking, 11% greater odds of engaging in MVPA, and 40% greater odds of high total physical activity. Acknowledging the cross-sectional study design, the findings suggest that park visitation may be an important predictor and/or destination for transportation and leisure-time walking and physical activity. Findings highlight the potentially important role of parks for physical activity. © 2013.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Megala, M.; Rajkumar, Beulah J. M., E-mail: beulah-rajkumar@yahoo.co.in

The electronic and optical transfer properties of Benzene, Benzoic Acid (BA), Nitrobenzene (NB) and Para Nitro Benzoic Acid (PNBA) at ground and first excited state has been investigated by the Density functional theory (DFT)and Time Dependent Density Functional Theory (TDDFT) using SVWN functional/3-21G basis set respectively. Possible intra-molecular charge transfer and n to π* transitions in the ground and the first excitation states have been predicted by the molecular orbitals and the Natural Bond Orbital (NBO) analysis. The simulated absorption spectra have been generated and the result compared with existing experimental results.

Towards neural correlates of auditory stimulus processing: A simultaneous auditory evoked potentials and functional magnetic resonance study using an odd-ball paradigm

PubMed Central

Milner, Rafał; Rusiniak, Mateusz; Lewandowska, Monika; Wolak, Tomasz; Ganc, Małgorzata; Piątkowska-Janko, Ewa; Bogorodzki, Piotr; Skarżyński, Henryk

2014-01-01

Background The neural underpinnings of auditory information processing have often been investigated using the odd-ball paradigm, in which infrequent sounds (deviants) are presented within a regular train of frequent stimuli (standards). Traditionally, this paradigm has been applied using either high temporal resolution (EEG) or high spatial resolution (fMRI, PET). However, used separately, these techniques cannot provide information on both the location and time course of particular neural processes. The goal of this study was to investigate the neural correlates of auditory processes with a fine spatio-temporal resolution. A simultaneous auditory evoked potentials (AEP) and functional magnetic resonance imaging (fMRI) technique (AEP-fMRI), together with an odd-ball paradigm, were used. Material/Methods Six healthy volunteers, aged 20–35 years, participated in an odd-ball simultaneous AEP-fMRI experiment. AEP in response to acoustic stimuli were used to model bioelectric intracerebral generators, and electrophysiological results were integrated with fMRI data. Results fMRI activation evoked by standard stimuli was found to occur mainly in the primary auditory cortex. Activity in these regions overlapped with intracerebral bioelectric sources (dipoles) of the N1 component. Dipoles of the N1/P2 complex in response to standard stimuli were also found in the auditory pathway between the thalamus and the auditory cortex. Deviant stimuli induced fMRI activity in the anterior cingulate gyrus, insula, and parietal lobes. Conclusions The present study showed that neural processes evoked by standard stimuli occur predominantly in subcortical and cortical structures of the auditory pathway. Deviants activate areas non-specific for auditory information processing. PMID:24413019

Coherent nonlinear optical studies of elementary processes in biological complexes: diagrammatic techniques based on the wave function versus the density matrix

PubMed Central

Biggs, Jason D.; Voll, Judith A.; Mukamel, Shaul

2012-01-01

Two types of diagrammatic approaches for the design and simulation of nonlinear optical experiments (closed-time path loops based on the wave function and double-sided Feynman diagrams for the density matrix) are presented and compared. We give guidelines for the assignment of relevant pathways and provide rules for the interpretation of existing nonlinear experiments in carotenoids. PMID:22753822

A diagrammatic formulation of the kinetic theory of fluctuations in equilibrium classical fluids. VI. Binary collision approximations for the memory function for self-correlation functions

NASA Astrophysics Data System (ADS)

Noah-Vanhoucke, Joyce E.; Andersen, Hans C.

2007-08-01

We use computer simulation results for a dense Lennard-Jones fluid for a range of temperatures to test the accuracy of various binary collision approximations for the memory function for density fluctuations in liquids. The approximations tested include the moderate density approximation of the generalized Boltzmann-Enskog memory function (MGBE) of Mazenko and Yip [Statistical Mechanics. Part B. Time-Dependent Processes, edited by B. J. Berne (Plenum, New York, 1977)], the binary collision approximation (BCA) and the short time approximation (STA) of Ranganathan and Andersen [J. Chem. Phys. 121, 1243 (2004); J. Phys. Chem. 109, 21437 (2005)] and various other approximations we derived by using diagrammatic methods. The tests are of two types. The first is a comparison of the correlation functions predicted by each approximate memory function with the simulation results, especially for the self-longitudinal current correlation (SLCC) function. The second is a direct comparison of each approximate memory function with a memory function numerically extracted from the correlation function data. The MGBE memory function is accurate at short times but decays to zero too slowly and gives a poor description of the correlation function at intermediate times. The BCA is exact at zero time, but it predicts a correlation function that diverges at long times. The STA gives a reasonable description of the SLCC but does not predict the correct temperature dependence of the negative dip in the function that is associated with caging at low temperatures. None of the other binary collision approximations is a systematic improvement on the STA. The extracted memory functions have a rapidly decaying short time part, much like the STA, and a much smaller, more slowly decaying part of the type predicted by a mode coupling theory. Theories that use mode coupling commonly include a binary collision term in the memory function but do not discuss in detail the nature of that term. It is clear from the present work that the short time part of the memory function has a behavior associated with brief binary repulsive collisions, such as those described by the STA. Collisions that include attractive as well as repulsive interactions, such as those of the MGBE, have a much longer duration, and theories that include them have memory functions that decay to zero much too slowly to provide a good first approximation of the correlation function. This leads us to speculate that the memory function for density fluctuations can be usefully regarded as a sum of at least three parts: a contribution from repulsive binary collisions (the STA or something similar to it), another short time part that is related to all the other interactions (but whose nature is not understood), and a longer time slowly decaying part that describes caging (of the type predicted by the mode coupling theory).

Spherical harmonics analysis of surface density fluctuations of spherical ionic SDS and nonionic C12E8 micelles: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Yoshii, Noriyuki; Nimura, Yuki; Fujimoto, Kazushi; Okazaki, Susumu

2017-07-01

The surface structure and its fluctuation of spherical micelles were investigated using a series of density correlation functions newly defined by spherical harmonics and Legendre polynomials based on the molecular dynamics calculations. To investigate the influence of head-group charges on the micelle surface structure, ionic sodium dodecyl sulfate and nonionic octaethyleneglycol monododecylether (C12E8) micelles were investigated as model systems. Large-scale density fluctuations were observed for both micelles in the calculated surface static structure factor. The area compressibility of the micelle surface evaluated by the surface static structure factor was tens-of-times larger than a typical value of a lipid membrane surface. The structural relaxation time, which was evaluated from the surface intermediate scattering function, indicates that the relaxation mechanism of the long-range surface structure can be well described by the hydrostatic approximation. The density fluctuation on the two-dimensional micelle surface has similar characteristics to that of three-dimensional fluids near the critical point.

Spherical harmonics analysis of surface density fluctuations of spherical ionic SDS and nonionic C12E8 micelles: A molecular dynamics study.

PubMed

Yoshii, Noriyuki; Nimura, Yuki; Fujimoto, Kazushi; Okazaki, Susumu

2017-07-21

The surface structure and its fluctuation of spherical micelles were investigated using a series of density correlation functions newly defined by spherical harmonics and Legendre polynomials based on the molecular dynamics calculations. To investigate the influence of head-group charges on the micelle surface structure, ionic sodium dodecyl sulfate and nonionic octaethyleneglycol monododecylether (C 12 E 8 ) micelles were investigated as model systems. Large-scale density fluctuations were observed for both micelles in the calculated surface static structure factor. The area compressibility of the micelle surface evaluated by the surface static structure factor was tens-of-times larger than a typical value of a lipid membrane surface. The structural relaxation time, which was evaluated from the surface intermediate scattering function, indicates that the relaxation mechanism of the long-range surface structure can be well described by the hydrostatic approximation. The density fluctuation on the two-dimensional micelle surface has similar characteristics to that of three-dimensional fluids near the critical point.

A density matrix-based method for the linear-scaling calculation of dynamic second- and third-order properties at the Hartree-Fock and Kohn-Sham density functional theory levels.

PubMed

Kussmann, Jörg; Ochsenfeld, Christian

2007-11-28

A density matrix-based time-dependent self-consistent field (D-TDSCF) method for the calculation of dynamic polarizabilities and first hyperpolarizabilities using the Hartree-Fock and Kohn-Sham density functional theory approaches is presented. The D-TDSCF method allows us to reduce the asymptotic scaling behavior of the computational effort from cubic to linear for systems with a nonvanishing band gap. The linear scaling is achieved by combining a density matrix-based reformulation of the TDSCF equations with linear-scaling schemes for the formation of Fock- or Kohn-Sham-type matrices. In our reformulation only potentially linear-scaling matrices enter the formulation and efficient sparse algebra routines can be employed. Furthermore, the corresponding formulas for the first hyperpolarizabilities are given in terms of zeroth- and first-order one-particle reduced density matrices according to Wigner's (2n+1) rule. The scaling behavior of our method is illustrated for first exemplary calculations with systems of up to 1011 atoms and 8899 basis functions.

Effect of altered reproductive function and lowered testosterone levels on bone density in male endurance athletes.

PubMed

Bennell, K L; Brukner, P D; Malcolm, S A

1996-09-01

It is apparent that bone density in male athletes can be reduced without a concomitant decrease in testosterone, suggesting that bone density and testosterone concentrations in the normal range are not closely related in male athletes. Further research is necessary to monitor concurrent changes in bone density and testosterone over a period of time in exercising males. In any case, the effect of exercise on the male reproductive system does not appear as extreme as that which can occur in female athletes, and any impact on bone density is not nearly as evident. These results imply that factors apart from testosterone concentrations must be responsible for the observed osteopenia in some male athletes. Many factors have the potential to adversely affect bone density, independently of alterations in reproductive function. These include low calcium intake, energy deficit, weight loss, psychological stress, and low body fat, all of which may be associated with intense endurance training. Future research investigating skeletal health in male athletes should include a thorough assessment of reproductive function in addition to these other factors.