Octupole correlations in the 144Ba nucleus described with symmetry-conserving configuration-mixing calculations

NASA Astrophysics Data System (ADS)

Bernard, Rémi N.; Robledo, Luis M.; Rodríguez, Tomás R.

2016-06-01

We study the interplay of quadrupole and octupole degrees of freedom in the structure of the isotope 144Ba. A symmetry-conserving configuration-mixing method (SCCM) based on a Gogny energy density functional (EDF) has been used. The method includes particle number, parity, and angular momentum restoration as well as axial quadrupole and octupole shape mixing within the generator coordinate method. Predictions both for excitation energies and electromagnetic transition probabilities are in good agreement with the most recent experimental data.

Effects of an exercise intervention using Dance Dance Revolution on endothelial function and other risk factors in overweight children.

PubMed

Murphy, Emily C-S; Carson, Linda; Neal, William; Baylis, Christine; Donley, David; Yeater, Rachel

2009-01-01

To determine whether an exercise intervention using an active video game (Dance Dance Revolution [DDR]) is effective in improving endothelial dysfunction (EDF) and other risk factors in overweight children. Thirty-five children (Body mass index > or = 85(th) percentile, mean age 10.21+/-1.67 years, 17 females) with EDF were assessed for flow-mediated dilation (FMD), lipids, insulin, glucose, NO(2)+NO(3), asymmetric dimethylarginine, symmetric dimethylarginine, l-arginine, height, weight, aerobic fitness, and blood pressure. In a subsample, tumor necrosis factor alpha, interleukin-6, C-reactive protein, and adiponectin were also assessed. Subjects were randomly assigned to 12-weeks of aerobic exercise (EX) using DDR or to a non-exercising delayed-treatment control group (DTC). EX had significant improvements in FMD ( 5.56+/-5.04% compared with 0.263+/-4.54%, p=0.008), exercise time on the graded exercise test (53.59+/-91.54 compared with -12.83+/-68.10 seconds, p=0.025), mean arterial pressure (MAP) (-5.62+/-7.03 compared with -1.44+/-2.16 mmHg, p=0.05), weight (0.91+/-1.53 compared with 2.43+/-1.80 kg, p=0.017) and peak VO(2) (2.38+/-3.91 compared with -1.23+/-3.18 mg/kg/min, p=0.005) compared with the DTC. Thirteen EX subjects achieved normal EDF while ten did not. These groups differed at baseline with regard to total cholesterol (TC) and low-density lipoprotein (LDL). Twelve weeks of DDR-use improved FMD, aerobic fitness, and MAP in overweight children. Improvements occurred without changes in inflammatory markers or nitric oxide production. The results document the need to explore relationships between obesity, endothelial function, inflammation, lipids, exercise intensity, and gender in a larger sample of overweight children.

Correcting PSP electron measurements for the effects of spacecraft electrostatic and magnetic fields

NASA Astrophysics Data System (ADS)

McGinnis, D.; Halekas, J. S.; Larson, D. E.; Whittlesey, P. L.; Kasper, J. C.

2017-12-01

The near-Sun environment which the Parker Solar Probe will investigate presents a unique challenge for the measurement of thermal and suprathermal electrons. Over one orbital period, the ionizing photon flux and charged particle densities vary to such an extent that the spacecraft could charge to electrostatic potentials ranging from a few volts to tens of volts or more, and it may even develop negative electrostatic potentials near closest approach. In addition, significant permanent magnetic fields from spacecraft components will perturb thermal electron trajectories. Given these effects, electron distribution function (EDF) measurements made by the SWEAP/SPAN electron sensors will be significantly affected. It is thus important to try to understand the extent and nature of such effects, and to remediate them as much as possible. To this end, we have incorporated magnetic fields and a model electrostatic potential field into particle tracing simulations to predict particle trajectories through the near spacecraft environment. These simulations allow us to estimate how the solid angle elements measured by SPAN deflect and stretch in the presence of these fields and therefore how and to what extent EDF measurements will be distorted. In this work, we demonstrate how this technique can be used to produce a `dewarping' correction factor. Further, we show that this factor can correct synthetic datasets simulating the warped EDFs that the SPAN instruments are likely to measure over a wide range of spacecraft potentials and plasma Debye lengths.

Serial elongation derotation flexion (EDF) casting for patients with infantile and juvenile scoliosis.

PubMed

Canavese, Federico; Rousset, Marie; Mansour, Mounira; Samba, Antoine; Dimeglio, Alain

2016-02-01

Infantile and juvenile scoliosis, among different types of spinal deformity, is still a challenge for pediatric orthopedic surgeons. The ideal treatment of infantile and juvenile scoliosis has not yet been identified as both clinicians and surgeons still face multiple challenges, including preservation of the thoracic spine, thoracic cage, lung growth and cardiac function without reducing spinal motion. Elongation, derotation, flexion (EDF) casting technique is a custom-made thoracolumbar cast based on a three dimensional correction concept. This cast offers three-dimensional correction and can control the evolution of the deformity in some cases. Spinal growth can be guided by EDF casting as it can influence the initially curved spine to grow straighter. This article aimed to provide a comprehensive review of how infantile and juvenile scoliosis can affect normal spine and thorax and how these deformities can be treated with serial EDF casting technique. A current literature review is mandatory in order to understand the principles of the serial EDF casting technique and the effectiveness of conservative treatment in young and very young patients.

Fission fragment charge and mass distributions in 239Pu(n ,f ) in the adiabatic nuclear energy density functional theory

NASA Astrophysics Data System (ADS)

Regnier, D.; Dubray, N.; Schunck, N.; Verrière, M.

2016-05-01

Background: Accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r process to fuel cycle optimization for nuclear energy. The need for a predictive theory applicable where no data are available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics. Purpose: In this work, we calculate the pre-neutron emission charge and mass distributions of the fission fragments formed in the neutron-induced fission of 239Pu using a microscopic method based on nuclear density functional theory (DFT). Methods: Our theoretical framework is the nuclear energy density functional (EDF) method, where large-amplitude collective motion is treated adiabatically by using the time-dependent generator coordinate method (TDGCM) under the Gaussian overlap approximation (GOA). In practice, the TDGCM is implemented in two steps. First, a series of constrained EDF calculations map the configuration and potential-energy landscape of the fissioning system for a small set of collective variables (in this work, the axial quadrupole and octupole moments of the nucleus). Then, nuclear dynamics is modeled by propagating a collective wave packet on the potential-energy surface. Fission fragment distributions are extracted from the flux of the collective wave packet through the scission line. Results: We find that the main characteristics of the fission charge and mass distributions can be well reproduced by existing energy functionals even in two-dimensional collective spaces. Theory and experiment agree typically within two mass units for the position of the asymmetric peak. As expected, calculations are sensitive to the structure of the initial state and the prescription for the collective inertia. We emphasize that results are also sensitive to the continuity of the collective landscape near scission. Conclusions: Our analysis confirms that the adiabatic approximation provides an effective scheme to compute fission fragment yields. It also suggests that, at least in the framework of nuclear DFT, three-dimensional collective spaces may be a prerequisite to reach 10% accuracy in predicting pre-neutron emission fission fragment yields.

Software for Building Models of 3D Objects via the Internet

NASA Technical Reports Server (NTRS)

Schramer, Tim; Jensen, Jeff

2003-01-01

The Virtual EDF Builder (where EDF signifies Electronic Development Fixture) is a computer program that facilitates the use of the Internet for building and displaying digital models of three-dimensional (3D) objects that ordinarily comprise assemblies of solid models created previously by use of computer-aided-design (CAD) programs. The Virtual EDF Builder resides on a Unix-based server computer. It is used in conjunction with a commercially available Web-based plug-in viewer program that runs on a client computer. The Virtual EDF Builder acts as a translator between the viewer program and a database stored on the server. The translation function includes the provision of uniform resource locator (URL) links to other Web-based computer systems and databases. The Virtual EDF builder can be used in two ways: (1) If the client computer is Unix-based, then it can assemble a model locally; the computational load is transferred from the server to the client computer. (2) Alternatively, the server can be made to build the model, in which case the server bears the computational load and the results are downloaded to the client computer or workstation upon completion.

Serial elongation-derotation-flexion casting for children with early-onset scoliosis.

PubMed

Canavese, Federico; Samba, Antoine; Dimeglio, Alain; Mansour, Mounira; Rousset, Marie

2015-12-18

Various early-onset spinal deformities, particularly infantile and juvenile scoliosis (JS), still pose challenges to pediatric orthopedic surgeons. The ideal treatment of these deformities has yet to emerge, as both clinicians and surgeons still face multiple challenges including preservation of thoracic motion, spine and cage, and protection of cardiac and lung growth and function. Elongation-derotation-flexion (EDF) casting is a technique that uses a custom-made thoracolumbar cast based on a three-dimensional correction concept. EDF can control progression of the deformity and - in some cases-coax the initially-curved spine to grow straighter by acting simultaneously in the frontal, sagittal and coronal planes. Here we provide a comprehensive review of how infantile and JS can affect normal spine and thorax and how serial EDF casting can be used to manage these spinal deformities. A fresh review of the literature helps fully understand the principles of the serial EDF casting technique and the effectiveness of conservative treatment in patients with early-onset spinal deformities, particularly infantile and juvenile scolisois.

Serial elongation-derotation-flexion casting for children with early-onset scoliosis

PubMed Central

Canavese, Federico; Samba, Antoine; Dimeglio, Alain; Mansour, Mounira; Rousset, Marie

2015-01-01

Various early-onset spinal deformities, particularly infantile and juvenile scoliosis (JS), still pose challenges to pediatric orthopedic surgeons. The ideal treatment of these deformities has yet to emerge, as both clinicians and surgeons still face multiple challenges including preservation of thoracic motion, spine and cage, and protection of cardiac and lung growth and function. Elongation-derotation-flexion (EDF) casting is a technique that uses a custom-made thoracolumbar cast based on a three-dimensional correction concept. EDF can control progression of the deformity and - in some cases-coax the initially-curved spine to grow straighter by acting simultaneously in the frontal, sagittal and coronal planes. Here we provide a comprehensive review of how infantile and JS can affect normal spine and thorax and how serial EDF casting can be used to manage these spinal deformities. A fresh review of the literature helps fully understand the principles of the serial EDF casting technique and the effectiveness of conservative treatment in patients with early-onset spinal deformities, particularly infantile and juvenile scolisois. PMID:26716089

A connection between domain-averaged Fermi hole orbitals and electron number distribution functions in real space.

PubMed

Francisco, E; Martín Pendás, A; Blanco, M A

2009-09-28

We show in this article how for single-determinant wave functions the one-electron functions derived from the diagonalization of the Fermi hole, averaged over an arbitrary domain Omega of real space, and expressed in terms of the occupied canonical orbitals, describe coarse-grained statistically independent electrons. With these domain-averaged Fermi hole (DAFH) orbitals, the full electron number distribution function (EDF) is given by a simple product of one-electron events. This useful property follows from the simultaneous orthogonality of the DAFH orbitals in Omega, Omega(')=R(3)-Omega, and R(3). We also show how the interfragment (shared electron) delocalization index, delta(Omega,Omega(')), transforms into a sum of one-electron DAFH contributions. Description of chemical bonding in terms of DAFH orbitals provides a vivid picture relating bonding and delocalization in real space. DAFH and EDF analyses are performed on several test systems to illustrate the close relationship between both concepts. Finally, these analyses clearly prove how DAFH orbitals well localized in Omega or Omega(') can be simply ignored in computing the EDFs and/or delta(Omega,Omega(')), and thus do not contribute to the chemical bonding between the two fragments.

The competition of particle-vibration coupling and tensor interaction in spherical nuclei

NASA Astrophysics Data System (ADS)

Afanasjev, Anatoli; Litvinova, Elena

2014-09-01

The search for missing terms in the energy density functionals (EDF) is one of the leading directions in the development of nuclear density functional theory (DFT). Tensor force is one of possible candidates. However, despite extensive studies the questions about its effective strength and unambiguous signals still remain open. One of the main experimental benchmarks for the studies of tensor interaction is provided by the data on the single-particle states in the N = 82 and Z = 50 isotopes. The energy splittings of the proton h11 / 2 and g7 / 2 states in the Z = 50 isotopes and neutron 1i13 / 2 and 1h9 / 2 states in the N = 82 isotones are used in the definition of tensor force in the Skyrme DFT. However, in experiment these states are not ``mean-field'' states because of coupling with vibrations. Employing relativistic particle-vibration coupling (PVC) model we show that many features of these splittings can be reproduced when PVC is taken into account. This suggests the competition of PVC and tensor interaction and that tensor interaction should be weaker as compared with previous estimates. The search for missing terms in the energy density functionals (EDF) is one of the leading directions in the development of nuclear density functional theory (DFT). Tensor force is one of possible candidates. However, despite extensive studies the questions about its effective strength and unambiguous signals still remain open. One of the main experimental benchmarks for the studies of tensor interaction is provided by the data on the single-particle states in the N = 82 and Z = 50 isotopes. The energy splittings of the proton h11 / 2 and g7 / 2 states in the Z = 50 isotopes and neutron 1i13 / 2 and 1h9 / 2 states in the N = 82 isotones are used in the definition of tensor force in the Skyrme DFT. However, in experiment these states are not ``mean-field'' states because of coupling with vibrations. Employing relativistic particle-vibration coupling (PVC) model we show that many features of these splittings can be reproduced when PVC is taken into account. This suggests the competition of PVC and tensor interaction and that tensor interaction should be weaker as compared with previous estimates. This work has been supported by the U.S. Department of Energy under the Grant DE-FG02-07ER41459 and National Science Foundation Award PHY-1204486.

78 FR 23243 - Combined Notice of Filings #1

Federal Register 2010, 2011, 2012, 2013, 2014

2013-04-18

...: EDF Trading North America, LLC, EDF Industrial Power Services (NY), LLC, EDF Industrial Power Services (IL), LLC, EDF Industrial Power Services (CA), LLC, Tanner Street Generation, LLC Description: Notice... England Power Pool Participants Committee, ISO New England Inc. Description: Regulation Market Opportunity...

Quorum Sensing Extracellular Death Peptides Enhance the Endoribonucleolytic Activities of Mycobacterium tuberculosis MazF Toxins

PubMed Central

Nigam, Akanksha; Kumar, Sathish

2018-01-01

ABSTRACT mazEF is a toxin-antitoxin module located on chromosomes of most bacteria. MazF toxins are endoribonucleases antagonized by MazE antitoxins. Previously, we characterized several quorum sensing peptides called "extracellular death factors" (EDFs). When secreted from bacterial cultures, EDFs induce interspecies cell death. EDFs also enhance the endoribonucleolytic activity of Escherichia coli MazF. Mycobacterium tuberculosis carries several mazEF modules. Among them, the endoribonucleolytic activities of MazF proteins mt-1, mt-3, and mt-6 were identified. MazF-mt6 and MazF-mt-3 cleave M. tuberculosis rRNAs. Here we report the in vitro effects of EDFs on the endoribonucleolytic activities of M. tuberculosis MazFs. Escherichia coli EDF (EcEDF) and the three Pseudomonas aeruginosa EDFs (PaEDFs) individually enhance the endoribonucleolytic activities of MazF-mt6 and MazF-mt3 and overcome the inhibitory effect of MazE-mt3 or MazE-mt6 on the endoribonucleolytic activities of the respective toxins. We propose that these EDFs can serve as a basis for a novel class of antibiotics against M. tuberculosis. PMID:29717013

Cascade Model of Ionization Multiplication of Electrons in Glow Discharge Plasma

NASA Astrophysics Data System (ADS)

Romanenko, V. A.; Solodky, S. A.; Kudryavtsev, A. A.; Suleymanov, I. A.

1996-10-01

For determination of EDF in non-uniform fields a Monte-Carlo simulation(Tran Ngoc An et al., J.Phys.D: Appl. Phys. 10, 2317 (1977))^,(J.P. Boeuf et al., Phys.D: Appl.Phys. 15, 2169 (1982)) is applied. As alternative multi-beam cascade model(H.B. Valentini, Contrib.Plasma Phys. 27, 331 (1987)) is offered. Our model eliminates defects of that model and enables to determine EDF of low pressure plasma in non-uniform fields. A cascade model (with EDF dividing in monoenergetic electron groups) for arbitrary electric potential profile was used. Modeling was carried out for electron forward scattering only, constant electron mean free path; ionization was considered only. The equation system was solved for the region with kinetic energies more than ionization energy. The boundary conditions (on ionization energy curve) take into account electron transitions from higher-lying level in the less than ionization energy region and secondary electron production. The problem solution in analytical functions was obtained. The insertion of additional processes does not make significant difficulties. EDF and electrokinetical parameters in helium from numerical calculations are well agreed with above-mentioned authors. Work was carried out under RFFI (project N 96-02-18417) support.

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

López-Victorio, Carlos J.; Velez-delValle, Cristina; Beltrán-Langarica, Alicia

Highlights: ► EDF-1 participates early adipogenesis in 3T3F442A cells induced with Staurosporine/Dexamethasone. ► EDF-1 associates with CaM and Cn, most likely inactivating Cn. ► EDF-1/CaM complex seems to prevent NFATc1 activation by Cn. ► EDF-1 regulates the Cn/CaM/NFATc1 pathway during adipogenesis. ► EDF-1 may regulate the activation of Cn through a complex formation with CaM. - Abstract: The endothelial differentiation factor-1 (EDF-1) is a calmodulin binding protein that regulates calmodulin-dependent enzymes. In endothelial cells, this factor can form a protein complex with calmodulin. We analyzed the relationship between this factor and the members of calmodulin/calcineurin/nuclear factor of activated T-cells (NFAT)more » signaling pathway during adipogenesis of 3T3-F442A cells. We found that the expression of edf1 is upregulated during early adipogenesis, whereas that of calcineurin gene is lowered, suggesting that this pathway should be downregulated to allow for adipogenesis to occur. We also found that EDF-1 associates with calmodulin and calcineurin, most likely inactivating calcineurin. Our results showed that EDF-1 inactivates the calmodulin/calcineurin/NFAT pathway via sequestration of calmodulin, during early adipogenesis, and we propose a mechanism that negatively regulates the activation of calcineurin through a complex formation between EDF-1 and calmodulin. This finding raises the possibility that modulating this pathway might offer some alternatives to regulate adipose biology.« less

Pygmy and core polarization dipole modes in 206Pb: Connecting nuclear structure to stellar nucleosynthesis

NASA Astrophysics Data System (ADS)

Tonchev, A. P.; Tsoneva, N.; Bhatia, C.; Arnold, C. W.; Goriely, S.; Hammond, S. L.; Kelley, J. H.; Kwan, E.; Lenske, H.; Piekarewicz, J.; Raut, R.; Rusev, G.; Shizuma, T.; Tornow, W.

2017-10-01

A high-resolution study of the electromagnetic response of 206Pb below the neutron separation energy is performed using a (γ → ,γ‧) experiment at the HI γ → S facility. Nuclear resonance fluorescence with 100% linearly polarized photon beams is used to measure spins, parities, branching ratios, and decay widths of excited states in 206Pb from 4.9 to 8.1 MeV. The extracted ΣB (E 1) ↑ and ΣB (M 1) ↑ values for the total electric and magnetic dipole strength below the neutron separation energy are 0.9 ± 0.2 e2fm2 and 8.3 ± 2.0 μN2, respectively. These measurements are found to be in very good agreement with the predictions from an energy-density functional (EDF) plus quasiparticle phonon model (QPM). Such a detailed theoretical analysis allows to separate the pygmy dipole resonance from both the tail of the giant dipole resonance and multi-phonon excitations. Combined with earlier photonuclear experiments above the neutron separation energy, one extracts a value for the electric dipole polarizability of 206Pb of αD = 122 ± 10 mb /MeV. When compared to predictions from both the EDF+QPM and accurately calibrated relativistic EDFs, one deduces a range for the neutron-skin thickness of Rskin206 = 0.12- 0.19 fm and a corresponding range for the slope of the symmetry energy of L = 48- 60 MeV. This newly obtained information is also used to estimate the Maxwellian-averaged radiative cross section 205Pb (n , γ)206Pb at 30 keV to be σ = 130 ± 25 mb. The astrophysical impact of this measurement-on both the s-process in stellar nucleosynthesis and on the equation of state of neutron-rich matter-is discussed.

Pygmy and core polarization dipole modes in 206Pb: Connecting nuclear structure to stellar nucleosynthesis

DOE PAGES

Tonchev, A. P.; Tsoneva, N.; Bhatia, C.; ...

2017-08-02

A high-resolution study of the electromagnetic response of 206Pb below the neutron separation energy is performed using a (γ→,γ') experiment at the HIγ→S facility. Nuclear resonance fluorescence with 100% linearly polarized photon beams is used to measure spins, parities, branching ratios, and decay widths of excited states in 206Pb from 4.9 to 8.1 MeV. The extracted ΣB(E1)↑ and ΣB(M1)↑ values for the total electric and magnetic dipole strength below the neutron separation energy are 0.9±0.2e 2fm 2 and 8.3±2.0μmore » $$2\\atop{N}$$, respectively. These measurements are found to be in very good agreement with the predictions from an energy-density functional (EDF) plus quasiparticle phonon model (QPM). Such a detailed theoretical analysis allows to separate the pygmy dipole resonance from both the tail of the giant dipole resonance and multi-phonon excitations. Combined with earlier photonuclear experiments above the neutron separation energy, one extracts a value for the electric dipole polarizability of 206Pb of α D=122±10mb/MeV. When compared to predictions from both the EDF+QPM and accurately calibrated relativistic EDFs, one deduces a range for the neutron-skin thickness of R$$206\\atop{skin}$$=0.12–0.19fm and a corresponding range for the slope of the symmetry energy of L=48–60MeV. This newly obtained information is also used to estimate the Maxwellian-averaged radiative cross section 205Pb(n,γ)Pb 206 at 30 keV to be σ=130±25mb. In conclusion, the astrophysical impact of this measurement—on both the s-process in stellar nucleosynthesis and on the equation of state of neutron-rich matter—is discussed.« less

Serial elongation, derotation and flexion (EDF) casting under general anesthesia and neuromuscular blocking drugs improve outcome in patients with juvenile scoliosis: preliminary results.

PubMed

Canavese, Federico; Botnari, Alexei; Dimeglio, Alain; Samba, Antoine; Pereira, Bruno; Gerst, Adeline; Granier, Marie; Rousset, Marie; Dubousset, Jean

2016-02-01

Juvenile scoliosis (JS), among different types of spinal deformity, remains still a challenge for orthopedic surgeons. Elongation, derotation and flexion (EDF) casting technique is a custom-made thoracolumbar cast based on a three-dimensional correction concept. The primary objective of the present study was to measure changes on plain radiographs of patients with JS treated with EDF plaster technique. The second aim was to evaluate the effectiveness of the EDF plaster technique realized under general anesthesia (GA) and neuromuscular blocking drugs, i.e. curare, on the radiological curve correction. A retrospective comparative case series study was performed in which were included forty-four skeletally immature patients. Three patient groups were selected. Group 1: EDF cast applied with patients awaken and no anesthesia; Group 2: EDF cast applied under GA without neuromuscular blocking drugs; Group 3: EDF cast applied under GA with neuromuscular blocking drugs. All the patients were treated with two serial EDF casts by 2 months and a half each. All measurements were taken from the radiographic exams. Cobb's angle; RVAD and Nash and Moe grade of rotation were assessed before and after applying the cast. Thirty-four (77.3 %) patients were followed up at least 24 months after removal of last EDF cast. Eighteen patients (3 males, 15 females) were included in Group 1, 12 (2 males, 10 females) in Group 2 and 14 (5 males, 9 females) in Group 3. Serial EDF casting was more effective at initial curve reduction and in preventing curve progression when applied under GA with neuromuscular blocking drugs, i.e. curare. RVAD and Nash and Moe score improved significantly in all groups of patients treated according to principles of EDF technique. During follow-up period, six patients required surgery in Group 1 (6/18; 33.3 %), 3 patients required surgery in Group 2 (3/12; 25 %) and 2 patients underwent surgery in Group 3 (2/14; 15 %). Preliminary results show EDF casting is effective in controlling the curve in both frontal (Cobb's angle) and transverse plane (rib vertebral angle and apical vertebral rotation degree).

EDF: Computing electron number probability distribution functions in real space from molecular wave functions

NASA Astrophysics Data System (ADS)

Francisco, E.; Pendás, A. Martín; Blanco, M. A.

2008-04-01

Given an N-electron molecule and an exhaustive partition of the real space ( R) into m arbitrary regions Ω,Ω,…,Ω ( ⋃i=1mΩ=R), the edf program computes all the probabilities P(n,n,…,n) of having exactly n electrons in Ω, n electrons in Ω,…, and n electrons ( n+n+⋯+n=N) in Ω. Each Ω may correspond to a single basin (atomic domain) or several such basins (functional group). In the later case, each atomic domain must belong to a single Ω. The program can manage both single- and multi-determinant wave functions which are read in from an aimpac-like wave function description ( .wfn) file (T.A. Keith et al., The AIMPAC95 programs, http://www.chemistry.mcmaster.ca/aimpac, 1995). For multi-determinantal wave functions a generalization of the original .wfn file has been introduced. The new format is completely backwards compatible, adding to the previous structure a description of the configuration interaction (CI) coefficients and the determinants of correlated wave functions. Besides the .wfn file, edf only needs the overlap integrals over all the atomic domains between the molecular orbitals (MO). After the P(n,n,…,n) probabilities are computed, edf obtains from them several magnitudes relevant to chemical bonding theory, such as average electronic populations and localization/delocalization indices. Regarding spin, edf may be used in two ways: with or without a splitting of the P(n,n,…,n) probabilities into α and β spin components. Program summaryProgram title: edf Catalogue identifier: AEAJ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAJ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 5387 No. of bytes in distributed program, including test data, etc.: 52 381 Distribution format: tar.gz Programming language: Fortran 77 Computer: 2.80 GHz Intel Pentium IV CPU Operating system: GNU/Linux RAM: 55 992 KB Word size: 32 bits Classification: 2.7 External routines: Netlib Nature of problem: Let us have an N-electron molecule and define an exhaustive partition of the physical space into m three-dimensional regions. The edf program computes the probabilities P(n,n,…,n)≡P({n}) of all possible allocations of n electrons to Ω, n electrons to Ω,…, and n electrons to Ω,{n} being integers. Solution method: Let us assume that the N-electron molecular wave function, Ψ(1,N), is a linear combination of M Slater determinants, Ψ(1,N)=∑rMCψ(1,N). Calling SΩrs the overlap matrix over the 3D region Ω between the (real) molecular spin-orbitals (MSO) in ψ(χ1r,…χNr) and the MSOs in ψ,(χ1s,…,χNs), edf finds all the P({n})'s by solving the linear system ∑{n}{∏kmtkn}P({n})=∑r,sMCCdet[∑kmtSΩrs], where t=1 and t,…,t are arbitrary real numbers. Restrictions: The number of {n} sets grows very fast with m and N, so that the dimension of the linear system (1) soon becomes very large. Moreover, the computer time required to obtain the determinants in the second member of Eq. (1) scales quadratically with M. These two facts limit the applicability of the method to relatively small molecules. Unusual features: Most of the real variables are of precision real*16. Running time: 0.030, 2.010, and 0.620 seconds for Test examples 1, 2, and 3, respectively. References: [1] A. Martín Pendás, E. Francisco, M.A. Blanco, Faraday Discuss. 135 (2007) 423-438. [2] A. Martín Pendás, E. Francisco, M.A. Blanco, J. Phys. Chem. A 111 (2007) 1084-1090. [3] A. Martín Pendás, E. Francisco, M.A. Blanco, Phys. Chem. Chem. Phys. 9 (2007) 1087-1092. [4] E. Francisco, A. Martín Pendás, M.A. Blanco, J. Chem. Phys. 126 (2007) 094102. [5] A. Martín Pendás, E. Francisco, M.A. Blanco, C. Gatti, Chemistry: A European Journal 113 (2007) 9362-9371.

Influence of thermodynamic properties of a thermo-acoustic emitter on the efficiency of thermal airborne ultrasound generation.

PubMed

Daschewski, M; Kreutzbruck, M; Prager, J

2015-12-01

In this work we experimentally verify the theoretical prediction of the recently published Energy Density Fluctuation Model (EDF-model) of thermo-acoustic sound generation. Particularly, we investigate experimentally the influence of thermal inertia of an electrically conductive film on the efficiency of thermal airborne ultrasound generation predicted by the EDF-model. Unlike widely used theories, the EDF-model predicts that the thermal inertia of the electrically conductive film is a frequency-dependent parameter. Its influence grows non-linearly with the increase of excitation frequency and reduces the efficiency of the ultrasound generation. Thus, this parameter is the major limiting factor for the efficient thermal airborne ultrasound generation in the MHz-range. To verify this theoretical prediction experimentally, five thermo-acoustic emitter samples consisting of Indium-Tin-Oxide (ITO) coatings of different thicknesses (from 65 nm to 1.44 μm) on quartz glass substrates were tested for airborne ultrasound generation in a frequency range from 10 kHz to 800 kHz. For the measurement of thermally generated sound pressures a laser Doppler vibrometer combined with a 12 μm thin polyethylene foil was used as the sound pressure detector. All tested thermo-acoustic emitter samples showed a resonance-free frequency response in the entire tested frequency range. The thermal inertia of the heat producing film acts as a low-pass filter and reduces the generated sound pressure with the increasing excitation frequency and the ITO film thickness. The difference of generated sound pressure levels for samples with 65 nm and 1.44 μm thickness is in the order of about 6 dB at 50 kHz and of about 12 dB at 500 kHz. A comparison of sound pressure levels measured experimentally and those predicted by the EDF-model shows for all tested emitter samples a relative error of less than ±6%. Thus, experimental results confirm the prediction of the EDF-model and show that the model can be applied for design and optimization of thermo-acoustic airborne ultrasound emitters. Copyright © 2015 Elsevier B.V. All rights reserved.

Schmallenberg virus: Predicting within-herd seroprevalence using bulk-tank milk antibody titres and exploring individual animal antibody titres using empirical distribution functions (EDF).

PubMed

Collins, Á B; Grant, J; Barrett, D; Doherty, M L; Hallinan, A; Mee, J F

2017-08-01

Schmallenberg virus (SBV) is transmitted by Culicoides spp. biting midges and can cause abortions and congenital malformations in ruminants and milk drop in dairy cattle. Estimating true within-herd seroprevalence is an essential component of efficient and cost-effective SBV surveillance programs. The objectives of this study were: (1) determine the correlation between bulk-tank milk (BTM)-ELISA results and within-herd seroprevalence, (2) evaluate the ability of BTM-ELISA results to predict within-herd seroprevalence and (3) explore the distributions of individual animal serology results using novel statistical methodology. BTM samples (n=24) and blood samples (n=4019) collected from all lactating cows contributing to the BTM in 26 Irish dairy herds (58-444 cows/herd) in 2014 located in a region exposed to SBV in 2012/2013, were analysed for SBV-specific antibodies using IDVet ® ELISA kits. The correlation between BTM-ELISA results and within-herd seroprevalence was determined by calculating Pearson's correlation coefficient. Linear regression models were used to assess the ability of BTM-ELISA results to predict within-herd seroprevalence. The distributions of individual animal serology results were explored by determining the empirical distribution functions (EDF) of the individual animal serum ELISA results in each herd. EDFs were compared pairwise across herds, using the Kolmogorov-Smirnov statistical test. Herds with similar BTM-ELISA results, herds with similar within-herd seroprevalence and herds with similar mean-herd serology ELISA results were stratified in order to explore their respective paired-herd EDF comparisons. Statistical significance was set at p<0.05. Twenty-two herds were BTM-ELISA-positive (within-herd seroprevalence 30.6-100%) and two herds were BTM-ELISA-negative (within-herd seroprevalence 10.7 and 16.2%) indicating BTM-ELISA-negative herds can have seropositive animals present. BTM-ELISA results were highly correlated (r=0.807, p<0.0001) with, and predictive of (R 2 =0.832, p<0.0001) of within-herd seroprevalence. Predictions were most accurate for upper-range BTM-ELISA antibody titres, while they were less accurate at higher and lower antibody titres. This is likely a result of the overall high within-herd seroprevalence. In herds with similar BTM-ELISA results 82% of the paired-herd EDF comparisons were significantly different. In herds with similar within-herd seroprevalence and in herds with similar mean-herd serology ELISA results, 46% and 47% of the paired-herd EDF comparisons were significantly different, respectively. These results demonstrate that BTM antibody titres are highly predictive of within-herd seroprevalence in an SBV exposed region. Furthermore, exploring the serum EDFs revealed that the variation observed in the predicted within-herd seroprevalence in the regression models is likely a result of individual animal variation in serum antibody titres in these herds. Copyright © 2017 Elsevier B.V. All rights reserved.

Experimental and numerical study of high order Stokes lines in Brillouin-erbium fiber laser

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

Yuan, Yijun; College of Physics Science and Engineering Technology, Yichun University, Yichun, Jiangxi Province 336000; Yao, Yong, E-mail: yaoyong@hit.edu.cn

2014-01-28

We experimentally study the dependences of high-order Stokes lines on the erbium-doped fiber (EDF) pump power P{sub EDF}, the Brillouin pump (BP) power P{sub BP}, and its working wavelength in a multiwavelength Brillouin erbium-doped fiber laser (MBEFL). By using the rate and propagation equations, and the coupled wave equations of stimulated Brillouin scattering, we establish a lumped model to describe the MBEFL. Numerical simulations show that the number of Stokes lines can be increased by decreasing the spacing between the BP wavelength and the EDF peak gain or P{sub BP} as long as it is larger than a critical valuemore » P{sub BP}{sup (cr)}=1.7 mW, or by increasing P{sub EDF} without reaching a saturation value P{sub EDF}{sup (cr)}=250 mW. However, when P{sub BP} and P{sub EDF} are varied beyond P{sub BP}{sup (cr)} and P{sub EDF}{sup (cr)}, respectively, the number of Stokes lines is reduced, accompanied by some self-lasing cavity modes. These results by numerical simulation are consistent with experimental observations from the MBEFL.« less

Derivation and application of the energy dissipation factor in the design of fishways

USGS Publications Warehouse

Towler, Brett; Mulligan, Kevin; Haro, Alexander J.

2015-01-01

Reducing turbulence and associated air entrainment is generally considered advantageous in the engineering design of fish passage facilities. The well-known energy dissipation factor, or EDF, correlates with observations of the phenomena. However, inconsistencies in EDF forms exist and the bases for volumetric energy dissipation rate criteria are often misunderstood. A comprehensive survey of EDF criteria is presented. Clarity in the application of the EDF and resolutions to these inconsistencies are provided through formal derivations; it is demonstrated that kinetic energy represents only 1/3 of the total energy input for the special case of a broad-crested weir. Specific errors in published design manuals are identified and resolved. New, fundamentally sound, design equations for culvert outlet pools and standard Denil Fishway resting pools are developed. The findings underscore the utility of EDF equations, demonstrate the transferability of volumetric energy dissipation rates, and provide a foundation for future refinement of component-, species-, and life-stage-specific EDF criteria.

77 FR 41976 - Combined Notice of Filings #1

Federal Register 2010, 2011, 2012, 2013, 2014

2012-07-17

...-2200-002; ER12-1716-001. Applicants: Noble Americas Gas & Power Corp., Noble Americas Energy Solutions LLC, Your Energy Holdings, LLC. Description: Notice of Change in Status of Noble Americas Gas & Power...-004. Applicants: EDF Trading North America, LLC, EDF Industrial Power Services (IL), LLC, EDF...

78 FR 39724 - Combined Notice of Filings #2

Federal Register 2010, 2011, 2012, 2013, 2014

2013-07-02

... Trading North America, LLC, EDF Industrial Power Services (NY), LLC, EDF Industrial Power Services (IL), LLC, EDF Industrial Power Services (CA), LLC, Tanner Street Generation, LLC. Description: Notice of...: AP Holdings, LLC, AP Gas & Electric (PA), LLC, AP Gas & Electric (TX), LLC, AP Gas & Electric (MD...

Dynamic translabial ultrasound versus echodefecography combined with the endovaginal approach to assess pelvic floor dysfunctions: How effective are these techniques?

PubMed

Murad-Regadas, S M; Karbage, S A; Bezerra, L S; Regadas, F S P; da Silva Vilarinho, A; Borges, L B; Regadas Filho, F S P; Veras, L B

2017-07-01

The aim of this study was to evaluate the role of dynamic translabial ultrasound (TLUS) in the assessment of pelvic floor dysfunction and compare the results with echodefecography (EDF) combined with the endovaginal approach. Consecutive female patients with pelvic floor dysfunction were eligible. Each patient was assessed with EDF combined with the endovaginal approach and TLUS. The diagnostic accuracy of the TLUS was evaluated using the results of EDF as the standard for comparison. A total of 42 women were included. Four sphincter defects were identified with both techniques, and EDF clearly showed if the defect was partial or total and additionally identified the pubovisceral muscle defect. There was substantial concordance regarding normal relaxation and anismus. Perfect concordance was found with rectocele and cystocele. The rectocele depth was measured with TLUS and quantified according to the EDF classification. Fair concordance was found for intussusception. There was no correlation between the displacement of the puborectal muscle at maximum straining on EDF with the displacement of the anorectal junction (ARJ), compared at rest with maximal straining on TLUS to determine perineal descent (PD). The mean ARJ displacement was similar in patients with normal and those with excessive PD on TLUS. Both modalities can be used as a method to assess pelvic floor dysfunction. The EDF using 3D anorectal and endovaginal approaches showed advantages in identification of the anal sphincters and pubodefects (partial or total). There was good correlation between the two techniques, and a TLUS rectocele classification based on size that corresponds to the established classification using EDF was established.

Comparison of JSFR design with EDF requirements for future SFR

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

Uematsu, M. M.; Prele, G.; Mariteau, P.

2012-07-01

A comparison of Japan sodium-cooled fast reactor (JSFR) design with future French SFR concept has been done based on the requirement of EDF, the investor-operator of future French SFR, and the French safety baseline, under the framework of EDF-JAEA bilateral agreement of research and development cooperation on future SFR. (authors)

Noise removal in extended depth of field microscope images through nonlinear signal processing.

PubMed

Zahreddine, Ramzi N; Cormack, Robert H; Cogswell, Carol J

2013-04-01

Extended depth of field (EDF) microscopy, achieved through computational optics, allows for real-time 3D imaging of live cell dynamics. EDF is achieved through a combination of point spread function engineering and digital image processing. A linear Wiener filter has been conventionally used to deconvolve the image, but it suffers from high frequency noise amplification and processing artifacts. A nonlinear processing scheme is proposed which extends the depth of field while minimizing background noise. The nonlinear filter is generated via a training algorithm and an iterative optimizer. Biological microscope images processed with the nonlinear filter show a significant improvement in image quality and signal-to-noise ratio over the conventional linear filter.

Electricite de France`s ALARA policy

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

Stricker, L.; Rollin, P.

1995-03-01

In 1992, Electricite de France - EDF decided to improve the degree to which radiological protection is incorporated in overall management of the utility and set itself the objective of ensuring the same level of protection for workers from contractors as for those from EDF. This decision was taken in a context marked by a deterioration in exposure figures for French plants and by the new recommendations issued by the ICRP. This document describes the policy adopted by EDF at both corporate and plant level to meet these objectives, by: (1) setting up management systems which were responsive but notmore » cumbersome; (2) a broad policy of motivation; (3) the development and use of suitable tools. The document then describes some quite positive results of EDF`s ALARA policy, giving concrete examples and analyzing the changes in global indicators.« less

On electron bunching and stratification of glow discharges

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

Golubovskii, Yuri B.; Kolobov, Vladimir I.; Nekuchaev, Vladimir O.

2013-10-15

Plasma stratification and excitation of ionization waves is one of the fundamental problems in gas discharge physics. Significant progress in this field is associated with the name of Lev Tsendin. He advocated the need for the kinetic approach to this problem contrary to the traditional hydrodynamic approach, introduced the idea of electron bunching in spatially periodic electric fields, and developed a theory of kinetic resonances for analysis of moving striations in rare gases. The present paper shows how Tsendin's ideas have been further developed and applied for understanding the nature of the well-known S-, P-, and R-striations observed in glowmore » discharges of inert gases at low pressures and currents. We review numerical solutions of a Fokker-Planck kinetic equation in spatially periodic electric fields under the effects of elastic and inelastic collisions of electrons with atoms. We illustrate the formation of kinetic resonances at specific field periods for different shapes of injected Electron Distribution Functions (EDF). Computer simulations illustrate how self-organization of the EDFs occurs under nonlocal conditions and how Gaussian-like peaks moving along resonance trajectories are formed in a certain range of discharge conditions. The calculated EDFs agree well with the experimentally measured EDFs for the S, P, and R striations in noble gases. We discuss how kinetic resonances affect dispersion characteristics of moving striations and mention some non-linear effects associated with glow discharge stratification. We propose further studies of stratification phenomena combining physical kinetics and non-linear physics.« less

Technical Reports Prepared Under Contract N00014-76-C-0475.

DTIC Science & Technology

1987-05-29

264 Approximations to Densities in Geometric H. Solomon 10/27/78 Probability M.A. Stephens 3. Technical Relort No. Title Author Date 265 Sequential ...Certain Multivariate S. Iyengar 8/12/82 Normal Probabilities 323 EDF Statistics for Testing for the Gamma M.A. Stephens 8/13/82 Distribution with...20-85 Nets 360 Random Sequential Coding By Hamming Distance Yoshiaki Itoh 07-11-85 Herbert Solomon 361 Transforming Censored Samples And Testing Fit

Q-switched Erbium-doped fiber laser at 1600 nm for photoacoustic imaging application

PubMed Central

Zeng, Lvming; Chen, Zhongping; Kim, Chang-Seok

2016-01-01

We present a nanosecond Q-switched Erbium-doped fiber (EDF) laser system operating at 1600 nm with a tunable repetition rate from 100 kHz to 1 MHz. A compact fiber coupled, acousto-optic modulator-based EDF ring cavity was used to generate a nanosecond seed laser at 1600 nm, and a double-cladding EDF based power amplifier was applied to achieve the maximum average power of 250 mW. In addition, 12 ns laser pulses with the maximum pulse energy of 2.4 μJ were obtained at 100 kHz. Furthermore, the Stokes shift by Raman scattering over a 25 km long fiber was measured, indicating that the laser can be potentially used to generate the high repetition rate pulses at the 1.7 μm region. Finally, we detected the photoacoustic signal from a human hair at 200 kHz repetition rate with a pulse energy of 1.2 μJ, which demonstrates that a Q-switched Er-doped fiber laser can be a promising light source for the high speed functional photoacoustic imaging. PMID:27110032

Q-switched Erbium-doped fiber laser at 1600 nm for photoacoustic imaging application

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

Piao, Zhonglie; Beckman Laser Institute, Department of Biomedical Engineering, University of California, Irvine, California 92612; Zeng, Lvming

We present a nanosecond Q-switched Erbium-doped fiber (EDF) laser system operating at 1600 nm with a tunable repetition rate from 100 kHz to 1 MHz. A compact fiber coupled, acousto-optic modulator-based EDF ring cavity was used to generate a nanosecond seed laser at 1600 nm, and a double-cladding EDF based power amplifier was applied to achieve the maximum average power of 250 mW. In addition, 12 ns laser pulses with the maximum pulse energy of 2.4 μJ were obtained at 100 kHz. Furthermore, the Stokes shift by Raman scattering over a 25 km long fiber was measured, indicating that the laser can be potentially used to generate the highmore » repetition rate pulses at the 1.7 μm region. Finally, we detected the photoacoustic signal from a human hair at 200 kHz repetition rate with a pulse energy of 1.2 μJ, which demonstrates that a Q-switched Er-doped fiber laser can be a promising light source for the high speed functional photoacoustic imaging.« less

Experimental adoption of RCM in EDF substations

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

Heroin, G.; Aupied, J.; Sanchis, G.

1996-08-01

EDF, after testing Reliability Centered Maintenance (RCM) on systems used in nuclear power plants, has now successfully extended RCM to all of its nuclear power plants. In the light of this experience, EDF has committed itself to a pilot study on a line bay of a 400 kV substation in 1992. The RCM method as applied benefited from EDF`s policy of maintenance, introduced five years ago on all substations, which has enhanced prospects of reliability. The original feature in the selection of maintenance tasks was that it brought into play two criteria for failure assessment - frequency and seriousness -more » and two criteria for maintenance task selection - efficiency and facility. The final outcome of RCM as applied to substation maintenance is to categorize maintenance tasks into: (1) essential maintenance tasks, (2) optional tasks, depending on the type and location of the substation, as well as on factors relating to local management of maintenance policy, and (3) unnecessary tasks.« less

Implementation of ALARA at the design stage of Nuclear Power Plants

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

Brissaud, A.; Ridoux, P.

1995-03-01

In the 1970s, Electricite de France (EdF) had limited knowledge and experience of pressurized water reactors (PWRs). Electricity generation by nuclear units was oriented towards gas-graphite reactors, even though EdF had a share in the PWR unit of CHOOZ A-1 (250 MWe, later upgraded to 320 MWe). Some facts about the origin of doses in that king of reactor were known to the research and development (R&D) support staff of EdF, which mainly comprises the French Atomic Commission (CEA), but only a few of EdF`s engineers were aware of these facts. One has to bear in mind that CHOOZ A-1more » only went critical in April 1967 and was officially connected to the grid in May 1970 after some important problems had been solved. Meanwhile, the nuclear program was launched at full speed, beginning with the order for FESSENHEIM 1 in 1970, FESSENHEIM 2 and BUGEY 2 and 3 in 1971. TIHANGE 1, in which EdF had a share, went on-line in September 1975. Also, supposing that EdF had had such knowledge and experience, it is quite evident that it would have been very difficult to modify the lay-out inside the reactor building.« less

Feasibility, strategy, methodology, and analysis of probe measurements in plasma under high gas pressure

NASA Astrophysics Data System (ADS)

Demidov, V. I.; Koepke, M. E.; Kurlyandskaya, I. P.; Malkov, M. A.

2018-02-01

This paper reviews existing theories for interpreting probe measurements of electron distribution functions (EDF) at high gas pressure when collisions of electrons with atoms and/or molecules near the probe are pervasive. An explanation of whether or not the measurements are realizable and reliable, an enumeration of the most common sources of measurement error, and an outline of proper probe-experiment design elements that inherently limit or avoid error is presented. Additionally, we describe recent expanded plasma-condition compatibility for EDF measurement, including in applications of large wall probe plasma diagnostics. This summary of the authors’ experiences gained over decades of practicing and developing probe diagnostics is intended to inform, guide, suggest, and detail the advantages and disadvantages of probe application in plasma research.

Evaluation of the optical switching characteristics of erbium-doped fibres for the development of a fibre Bragg grating sensor interrogator

NASA Astrophysics Data System (ADS)

Rigas, Evangelos; Correia, R.; Stathopoulos, N. A.; Savaidis, S. P.; James, S. W.; Bhattacharyya, D.; Kirby, P. B.; Tatam, R. P.

2014-05-01

A polling topology that employs optical switching based on the properties of erbium-doped fibres (EDFs) is used to interrogate an array of FBGs. The properties of the EDF are investigated in its pumped and un-pumped states and the EDFs' switching properties are evaluated by comparing them with a high performance electronically controlled MEM optical switch. Potential advantages of the proposed technique are discussed.

Panthere V2: Multipurpose Simulation Software for 3D Dose Rate Calculations

NASA Astrophysics Data System (ADS)

Penessot, Gaël; Bavoil, Éléonore; Wertz, Laurent; Malouch, Fadhel; Visonneau, Thierry; Dubost, Julien

2017-09-01

PANTHERE is a multipurpose radiation protection software developed by EDF to calculate gamma dose rates in complex 3D environments. PANTHERE takes a key role in the EDF ALARA process, enabling to predict dose rates and to organize and optimize operations in high radiation environments. PANTHERE is also used for nuclear waste characterization, transport of nuclear materials, etc. It is used in most of the EDF engineering units and their design service providers and industrial partners.

The taxation of unhealthy energy-dense foods (EDFs) and sugar-sweetened beverages (SSBs): An overview of patterns observed in the policy content and policy context of 13 case studies.

PubMed

Hagenaars, Luc Louis; Jeurissen, Patrick Paulus Theodoor; Klazinga, Niek Sieds

2017-08-01

Taxation of energy-dense foods (EDFs) and sugar-sweetened beverages (SSBs) is increasingly of interest as a novel public health and fiscal policy instrument. However academic interest in policy determinants has remained limited. We address this paucity by comparing the policy content and policy context of EDF/SSB taxes witnessed in 13 case studies, of which we assume the tax is sufficiently high to induce behavioural change. The observational and non-randomized studies published on our case studies seem to indicate that the EDF/SSB taxes under investigation generally had the desired effects on prices and consumption of targeted products. The revenue collection of EDF/SSB taxes is minimal yet significant. Administrative practicalities in tax levying are important, possibly explaining why a drift towards solely taxing SSBs can be noted, as these can be demarcated more easily, with levies seemingly increasing in more recent case studies. Despite the growing body of evidence suggesting that EDF/SSB taxes have the potential to improve health, fiscal needs more often seem to lay their policy foundation rather than public health advocacy. A remarkable amount of conservative/liberal governments have adopted these taxes, although in many cases revenues are earmarked for benefits compensating regressive income effects. Governments voice diverse policy rationales, ranging from explicitly describing the tax as a public health instrument, to solely explicating revenue raising. Copyright © 2017 Elsevier B.V. All rights reserved.

Airy structure in 16O+14C nuclear rainbow scattering

NASA Astrophysics Data System (ADS)

Ohkubo, S.; Hirabayashi, Y.

2015-08-01

The Airy structure in 16 O +14 C rainbow scattering is studied with an extended double-folding (EDF) model that describes all the diagonal and off-diagonal coupling potentials derived from the microscopic realistic wave functions for 16 O by using a density-dependent nucleon-nucleon force. The experimental angular distributions at EL=132 , 281, and 382.2 MeV are well reproduced by the calculations. By studying the energy evolution of the Airy structure, the Airy minimum around θ =76∘ in the angular distribution at EL=132 MeV is assigned as the second-order Airy minimum A 2 in contrast to the recent literature which assigns it as the third order A 3 . The Airy minima in the 90∘ excitation function is investigated in comparison with well-known 16 O +16 O and 12 C +12 C systems. Evolution of the Airy structure into the molecular resonances with the 16 O +14 C cluster structure in the low-energy region around Ec .m .=30 MeV is discussed. It is predicted theoretically for the first time for a non-4 N 16O +14 C system that Airy elephants in the 90∘ excitation function are present.

Finite amplitude method applied to the giant dipole resonance in heavy rare-earth nuclei

NASA Astrophysics Data System (ADS)

Oishi, Tomohiro; Kortelainen, Markus; Hinohara, Nobuo

2016-03-01

Background: The quasiparticle random phase approximation (QRPA), within the framework of nuclear density functional theory (DFT), has been a standard tool to access the collective excitations of atomic nuclei. Recently, the finite amplitude method (FAM) was developed in order to perform the QRPA calculations efficiently without any truncation on the two-quasiparticle model space. Purpose: We discuss the nuclear giant dipole resonance (GDR) in heavy rare-earth isotopes, for which the conventional matrix diagonalization of the QRPA is numerically demanding. A role of the Thomas-Reiche-Kuhn (TRK) sum rule enhancement factor, connected to the isovector effective mass, is also investigated. Methods: The electric dipole photoabsorption cross section was calculated within a parallelized FAM-QRPA scheme. We employed the Skyrme energy density functional self-consistently in the DFT calculation for the ground states and FAM-QRPA calculation for the excitations. Results: The mean GDR frequency and width are mostly reproduced with the FAM-QRPA, when compared to experimental data, although some deficiency is observed with isotopes heavier than erbium. A role of the TRK enhancement factor in actual GDR strength is clearly shown: its increment leads to a shift of the GDR strength to higher-energy region, without a significant change in the transition amplitudes. Conclusions: The newly developed FAM-QRPA scheme shows remarkable efficiency, which enables one to perform systematic analysis of GDR for heavy rare-earth nuclei. The theoretical deficiency of the photoabsorption cross section could not be improved by only adjusting the TRK enhancement factor, suggesting the necessity of an approach beyond self-consistent QRPA and/or a more systematic optimization of the energy density functional (EDF) parameters.

Stabilized single-longitudinal-mode erbium fibre laser employing silicon-micro-ring resonator and saturable absorber

NASA Astrophysics Data System (ADS)

Hsu, Yung; Yeh, Chien-Hung; Chow, Chi-Wai; Chang, Yuan-Chia; Cheng, Hao-Yun

2018-07-01

In the paper, a wavelength-tunable erbium-doped fiber (EDF) ring laser with stable single-longitudinal-mode (SLM) oscillation is proposed and investigated. Here, a silicon-micro-ring-resonator can be applied in a laser cavity for tuning wavelength in the C-band range. To complete the SLM oscillation, an unpumped EDF-based saturable absorber is used to act as ultra-narrowband filter for suppressing other oscillation modes. Additionally, the output stabilities of power and wavelength in the proposed EDF ring laser are also executed and discussed.

Limiting variety in non-nutrient-dense, energy-dense foods during a lifestyle intervention: a randomized controlled trial.

PubMed

Raynor, Hollie A; Steeves, Elizabeth A; Hecht, Jacki; Fava, Joseph L; Wing, Rena R

2012-06-01

Dietary variety is a factor that influences consumption but has received little attention in obesity treatment. This study examined the effect of limiting the variety of different non-nutrient-dense, energy-dense foods (NND-EDFs) (i.e., chips, ice cream, cookies) on dietary intake and weight loss during an 18-mo lifestyle intervention. Two hundred two adults aged 51.3 ± 9.5 y with a BMI (in kg/m2) of 34.9 ± 4.3 (57.8% women, 92.2% white) were randomly assigned to 1 of 2 interventions: Lifestyle (1200-1500 kcal/d, ≤30% of energy as fat; n = 101) or Lifestyle + limited variety (LV) (limit variety of NND-EDFs, i.e., 2 choices; n = 101). Both interventions involved 48 group sessions. Dietary intake, NND-EDF hedonics, NND-EDF variety in the home, and weight were assessed at 0, 6, 12, and 18 mo. Intent-to-treat analyses showed that the Lifestyle+LV group consumed less variety (P < 0.01) and energy daily (P < 0.05) from NND-EDFs than did the Lifestyle group at 6, 12, and 18 mo. The Lifestyle+LV group consumed less total energy daily (P < 0.05) at 6 mo than did the Lifestyle group. The Lifestyle+LV group reported less (P < 0.05) NND-EDF variety in the home at 6 and 18 mo than did the Lifestyle group. The hedonics of one chosen NND-EDF decreased more (P < 0.05) in the Lifestyle+LV group. Despite these effects, no difference in percentage weight loss occurred at 18 mo (Lifestyle+LV: -9.9 ± 7.6%; Lifestyle: -9.6 ± 9.2%). Limitations in dietary variety decreased intakes in the targeted area but did not affect weight loss. Limiting variety in more areas may be needed to improve weight loss and weight-loss maintenance. This trial was registered at clinicaltrials.gov as NCT01096719.

Limiting variety in non-nutrient-dense, energy-dense foods during a lifestyle intervention: a randomized controlled trial123

PubMed Central

Steeves, Elizabeth A; Hecht, Jacki; Fava, Joseph L; Wing, Rena R

2012-01-01

Background: Dietary variety is a factor that influences consumption but has received little attention in obesity treatment. Objective: This study examined the effect of limiting the variety of different non-nutrient-dense, energy-dense foods (NND-EDFs) (ie, chips, ice cream, cookies) on dietary intake and weight loss during an 18-mo lifestyle intervention. Design: Two hundred two adults aged 51.3 ± 9.5 y with a BMI (in kg/m2) of 34.9 ± 4.3 (57.8% women, 92.2% white) were randomly assigned to 1 of 2 interventions: Lifestyle (1200–1500 kcal/d, ≤30% of energy as fat; n = 101) or Lifestyle + limited variety (LV) (limit variety of NND-EDFs, ie, 2 choices; n = 101). Both interventions involved 48 group sessions. Dietary intake, NND-EDF hedonics, NND-EDF variety in the home, and weight were assessed at 0, 6, 12, and 18 mo. Results: Intent-to-treat analyses showed that the Lifestyle+LV group consumed less variety (P < 0.01) and energy daily (P < 0.05) from NND-EDFs than did the Lifestyle group at 6, 12, and 18 mo. The Lifestyle+LV group consumed less total energy daily (P < 0.05) at 6 mo than did the Lifestyle group. The Lifestyle+LV group reported less (P < 0.05) NND-EDF variety in the home at 6 and 18 mo than did the Lifestyle group. The hedonics of one chosen NND-EDF decreased more (P < 0.05) in the Lifestyle+LV group. Despite these effects, no difference in percentage weight loss occurred at 18 mo (Lifestyle+LV: −9.9 ± 7.6%; Lifestyle: −9.6 ± 9.2%). Conclusions: Limitations in dietary variety decreased intakes in the targeted area but did not affect weight loss. Limiting variety in more areas may be needed to improve weight loss and weight-loss maintenance. This trial was registered at clinicaltrials.gov as NCT01096719. PMID:22552025

First Two Years of Observations NASA ACTS Propagation Experiment Central Oklahoma Site

NASA Technical Reports Server (NTRS)

Crane, Robert K.

1996-01-01

Continuous observations from December 1, 1993 through November 30, 1995 were made at the ACTS Propagation Terminal on the roof of the Sarkeys Energy Center at the University of Oklahoma in Norman, Oklahoma. Beacon and radiometer observations were combined to calibrate the beacon system for the estimation of total attenuation (attenuation relative to free space) and attenuation relative to clear sky (gaseous absorption component removed). Empirical cumulative distributions (edf's) were compiled for each month of observation and for each year. The annual edf's are displayed in the figures, the monthly and annual edf's are listed in the tables. The tables are organized by blocks and pages within a block. The blocks correspond to the headings in the edf files generated by the ACTS Preprocessing (actspp) software and contained in the fourth disk in the set of ACTS Propagation Experiment CD-ROMs generated by the University of Texas.

A narrow linewidth tunable single longitudinal mode Ga-EDF fiber laser

NASA Astrophysics Data System (ADS)

Mohamed Halip, N. H.; Abu Bakar, M. H.; Latif, A. A.; Muhd-Yasin, S. Z.; Zulkifli, M. I.; Mat-Sharif, K. A.; Omar, N. Y. M.; Mansoor, A.; Abdul-Rashid, H. A.; Mahdi, M. A.

2018-05-01

A tunable ring cavity single longitudinal mode (SLM) fiber laser incorporating Gallium-Erbium co-doped fiber (Ga-EDF) gain medium and several mode filtration techniques is demonstrated. With Ga-EDF, high emission power was accorded in short fiber length, allowing shorter overall cavity length and wider free spectral range. Tunable bandpass filter, sub-ring structure, and cascaded dissimilar fiber taper were utilized to filter multi-longitudinal modes. Each of the filter mechanism was tested individually within the laser cavity to assess its performance. Once the performance of each filter was obtained, all of them were deployed into the laser system. Ultimately, the 1561.47 nm SLM laser achieved a narrow linewidth laser, optical signal-to-noise ratio, and power fluctuation of 1.19 kHz, 61.52 dB and 0.16 dB, respectively. This work validates the feasibility of Ga-EDF to attain a stable SLM output in simple laser configuration.

78 FR 21133 - Agency Information Collection Activities: Submission for OMB Review; Comment Request

Federal Register 2010, 2011, 2012, 2013, 2014

2013-04-09

... using an online survey tool. At this time, CSAT is requesting approval to extend the use of these five... (EDF). The EDF collects descriptive information about each of the events of the ATTC Network. This...

Utilizing wheel-ring architecture for stable and selectable single-longitudinal-mode erbium fiber laser

NASA Astrophysics Data System (ADS)

Yeh, Chien-Hung; Yang, Zi-Qing; Huang, Tzu-Jung; Chow, Chi-Wai

2018-03-01

To achieve a steady single-longitudinal-mode (SLM) erbium-doped fiber (EDF) laser, the wheel-ring architecture is proposed in the laser cavity. According to Vernier effect, the proposed wheel-ring can produce three different free spectrum ranges (FSRs) to serve as the mode-filter for suppressing the densely multi-longitudinal-mode (MLM). Here, to complete wavelength-tunable EDF laser, an optical tunable bandpass filter (OTBF) is utilized inside the cavity for tuning arbitrarily. In addition, the entire output performances of the proposed EDF wheel-ring laser are also discussed and analyzed experimentally.

Switchable dual-wavelength single-longitudinal-mode erbium fiber laser utilizing a dual-ring scheme with a saturable absorber

NASA Astrophysics Data System (ADS)

Yang, Zi-Qing; Huang, Tzu-Jung; Chang, Yao-Jen; Yeh, Chien-Hung; Chow, Chi-Wai; Chen, Jing-Heng; Chen, Kun-Huang

2018-06-01

In this work, we propose and demonstrate a switchable dual-wavelength erbium-doped fiber (EDF) ring laser with stable single-longitudinal-mode (SLM) output. Here, a dual-ring (DR) structure with an unpumped EDF of 2 m is designed to achieve SLM oscillation. Five fiber Bragg gratings (FBGs) are applied in the laser cavity serving as the reflective element to generate different dual-wavelength outputs. In the measurement, six sets of generated dual-wavelengths with various mode-spacing (Δλ) can be achieved via the five FBGs. Additionally, the stability performance of the proposed EDF DR laser is also demonstrated.

Current and anticipated uses of the CATHARE code at EDF and FRAMATOME

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

Gandrille, J.L.; Vacher, J.L.; Poizat, F.

1997-07-01

This paper presents current industrial applications of the CATHARE code in the fields of Safety Studies and Simulators where the code is intensively used by FRAMATOME, EDF and CEA, the development partners of CATHARE. Future needs in these fields are also recapitulated.

77 FR 66828 - Combined Notice of Filings #2

Federal Register 2010, 2011, 2012, 2013, 2014

2012-11-07

... Industrial Power Services (NY), LLC, EDF Industrial Power Services (IL), LLC, EDF Industrial Power Services... reports: Docket Numbers: LA12-3-000. Applicants: Carolina Power & Light Company, Cimarron Windpower II... Duke Energy Ohio, Inc. Duke Energy Retail Sales, LLC, Duke Energy Washington II, LLC, Florida Power...

Developing an ecosystem diversity framework for landscape assessment

Treesearch

Robert D. Pfister; Michael D. Sweet

2000-01-01

Ecological diversity is being addressed in various research and management efforts, but a common foundation is not explicitly defined or displayed. A formal Ecosystem Diversity Framework (EDF) would improve landscape analysis and communication across multiple scales. The EDF represents a multiple-component vegetation classification system with inherent flexibility for...

77 FR 31842 - Combined Notice of Filings #1

Federal Register 2010, 2011, 2012, 2013, 2014

2012-05-30

...-5152. Comments Due: 5 p.m. ET 6/11/12. Docket Numbers: ER12-1825-000. Applicants: EDF Industrial Power Services (CA), LLC. Description: EDF Industrial Power Services (CA), LLC submits tariff filing per 35.12... following electric securities filings: Docket Numbers: ES12-13-000. Applicants: AEP Texas North Company...

75 FR 57911 - Application to Export Electric Energy; EDF Trading North America, LLC

Federal Register 2010, 2011, 2012, 2013, 2014

2010-09-23

... the proposed action will not adversely impact on the reliability of the U.S. electric power supply... from electric utilities, Federal power marketing agencies and other entities within the United States... DEPARTMENT OF ENERGY [OE Docket No. EA-373] Application to Export Electric Energy; EDF Trading...

Radiation hardening commercial off-the-shelf erbium doped fibers by optimal photo-annealing source

NASA Astrophysics Data System (ADS)

Peng, Tz-Shiuan; Liu, Ren-Young; Lin, Yen-Chih; Mao, Ming-Hua; Wang, Lon A.

2017-09-01

Erbium doped fibers (EDFs) based devices are widely employed in space for optical communication [1], remote sensing [2], and navigation applications, e.g. interferometric fiber optic gyroscope (IFOG). However, the EDF suffers severely radiation induced attenuation (RIA) in radiation environments, e.g. space applications and nuclear reactors [3].

75 FR 35016 - EDF Industrial Power Services (NY), LLC; Supplemental Notice That Initial Market-Based Rate...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-06-21

... Industrial Power Services (NY), LLC; Supplemental Notice That Initial Market-Based Rate Filing Includes...-referenced proceeding of EDF Industrial Power Services (NY), LLC's application for market-based rate... authorization, under 18 CFR part 34, of future issuances of securities and assumptions of liability. Any person...

77 FR 33210 - EDF Industrial Power Services (CA), LLC; Supplemental Notice That Initial Market-Based Rate...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-06-05

... Industrial Power Services (CA), LLC; Supplemental Notice That Initial Market-Based Rate Filing Includes... proceeding of EDF Industrial Power Services (CA), LLC's application for market-based rate [[Page 33211... authorization, under 18 CFR part 34, of future issuances of securities and assumptions of liability. Any person...

78 FR 36769 - EDF Industrial Power Services (OH), LLC; Supplemental Notice That Initial Market-Based Rate...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-06-19

... Industrial Power Services (OH), LLC; Supplemental Notice That Initial Market-Based Rate Filing Includes... proceeding, of EDF Industrial Power Services (OH), LLC's application for market- based rate authority, with... authorization, under 18 CFR Part 34, of future issuances of securities and assumptions of liability. Any person...

Super-resolution of fluorescence-free plasmonic nanoparticles using enhanced dark-field illumination based on wavelength-modulation

DOE PAGES

Zhang, Peng; Lee, Seungah; Yu, Hyunung; ...

2015-06-15

Super-resolution imaging of fluorescence-free plasmonic nanoparticles (NPs) was achieved using enhanced dark-field (EDF) illumination based on wavelength-modulation. Indistinguishable adjacent EDF images of 103-nm gold nanoparticles (GNPs), 40-nm gold nanorods (GNRs), and 80-nm silver nanoparticles (SNPs) were modulated at their wavelengths of specific localized surface plasmon scattering. The coordinates (x, y) of each NP were resolved by fitting their point spread functions with a two-dimensional Gaussian. The measured localization precisions of GNPs, GNRs, and SNPs were 2.5 nm, 5.0 nm, and 2.9 nm, respectively. From the resolved coordinates of NPs and the corresponding localization precisions, super-resolution images were reconstructed. Depending onmore » the spontaneous polarization of GNR scattering, the orientation angle of GNRs in two-dimensions was resolved and provided more elaborate localization information. This novel fluorescence-free super-resolution method was applied to live HeLa cells to resolve NPs and provided remarkable subdiffraction limit images.« less

Non preemptive soft real time scheduler: High deadline meeting rate on overload

NASA Astrophysics Data System (ADS)

Khalib, Zahereel Ishwar Abdul; Ahmad, R. Badlishah; El-Shaikh, Mohamed

2015-05-01

While preemptive scheduling has gain more attention among researchers, current work in non preemptive scheduling had shown promising result in soft real time jobs scheduling. In this paper we present a non preemptive scheduling algorithm meant for soft real time applications, which is capable of producing better performance during overload while maintaining excellent performance during normal load. The approach taken by this algorithm has shown more promising results compared to other algorithms including its immediate predecessor. We will present the analysis made prior to inception of the algorithm as well as simulation results comparing our algorithm named gutEDF with EDF and gEDF. We are convinced that grouping jobs utilizing pure dynamic parameters would produce better performance.

Amplification and noise properties of an erbium-doped multicore fiber amplifier.

PubMed

Abedin, K S; Taunay, T F; Fishteyn, M; Yan, M F; Zhu, B; Fini, J M; Monberg, E M; Dimarcello, F V; Wisk, P W

2011-08-15

A multicore erbium-doped fiber (MC-EDF) amplifier for simultaneous amplification in the 7-cores has been developed, and the gain and noise properties of individual cores have been studied. The pump and signal radiation were coupled to individual cores of MC-EDF using two tapered fiber bundled (TFB) couplers with low insertion loss. For a pump power of 146 mW, the average gain achieved in the MC-EDF fiber was 30 dB, and noise figure was less than 4 dB. The net useful gain from the multicore-amplifier, after taking into consideration of all the passive losses, was about 23-27 dB. Pump induced ASE noise transfer between the neighboring channel was negligible. © 2011 Optical Society of America

Random fiber lasers based on artificially controlled backscattering fibers

NASA Astrophysics Data System (ADS)

Chen, Daru; Wang, Xiaoliang; She, Lijuan; Qiang, Zexuan; Yu, Zhangwei

2017-10-01

The random fiber laser (RFL) which is a milestone in laser physics and nonlinear optics, has attracted considerable attention recently. Most previous RFLs are based on distributed feedback of Rayleigh scattering amplified through stimulated Raman/Brillouin scattering effect in single mode fibers, which required long-distance (tens of kilometers) single mode fibers and high threshold up to watt-level due to the extremely small Rayleigh scattering coefficient of the fiber. We proposed and demonstrated a half-open cavity RFL based on a segment of a artificially controlled backscattering SMF(ACB-SMF) with a length of 210m, 310m or 390m. A fiber Bragg grating with the central wavelength of 1530nm and a segment of ACB-SMF forms the half-open cavity. The proposed RFL achieves the threshold of 25mW, 30mW and 30mW, respectively. Random lasing at the wavelength of 1530nm and the extinction ratio of 50dB is achieved when a segment of 5m EDF is pumped by a 980nm LD in the RFL. Another half-open cavity RFL based on a segment of a artificially controlled backscattering EDF(ACBS-EDF) is also demonstrated without an ACB-SMF. The 3m ACB-EDF is fabricated by using the femtosecond laser with pulse energy of 0.34mJ which introduces about 50 reflectors in the EDF. Random lasing at the wavelength of 1530nm is achieved with the output power of 7.5mW and the efficiency of 1.88%. Two novel RFLs with much short cavities have been achieved with low threshold and high efficiency.

Goodness-of-Fit Tests for Generalized Normal Distribution for Use in Hydrological Frequency Analysis

NASA Astrophysics Data System (ADS)

Das, Samiran

2018-04-01

The use of three-parameter generalized normal (GNO) as a hydrological frequency distribution is well recognized, but its application is limited due to unavailability of popular goodness-of-fit (GOF) test statistics. This study develops popular empirical distribution function (EDF)-based test statistics to investigate the goodness-of-fit of the GNO distribution. The focus is on the case most relevant to the hydrologist, namely, that in which the parameter values are unidentified and estimated from a sample using the method of L-moments. The widely used EDF tests such as Kolmogorov-Smirnov, Cramer von Mises, and Anderson-Darling (AD) are considered in this study. A modified version of AD, namely, the Modified Anderson-Darling (MAD) test, is also considered and its performance is assessed against other EDF tests using a power study that incorporates six specific Wakeby distributions (WA-1, WA-2, WA-3, WA-4, WA-5, and WA-6) as the alternative distributions. The critical values of the proposed test statistics are approximated using Monte Carlo techniques and are summarized in chart and regression equation form to show the dependence of shape parameter and sample size. The performance results obtained from the power study suggest that the AD and a variant of the MAD (MAD-L) are the most powerful tests. Finally, the study performs case studies involving annual maximum flow data of selected gauged sites from Irish and US catchments to show the application of the derived critical values and recommends further assessments to be carried out on flow data sets of rivers with various hydrological regimes.

Ribbon networks for modeling navigable paths of autonomous agents in virtual environments.

PubMed

Willemsen, Peter; Kearney, Joseph K; Wang, Hongling

2006-01-01

This paper presents the Environment Description Framework (EDF) for modeling complex networks of intersecting roads and pathways in virtual environments. EDF represents information about the layout of streets and sidewalks, the rules that govern behavior on roads and walkways, and the locations of agents with respect to navigable structures. The framework serves as the substrate on which behavior programs for autonomous vehicles and pedestrians are built. Pathways are modeled as ribbons in space. The ribbon structure provides a natural coordinate frame for defining the local geometry of navigable surfaces. EDF includes a powerful runtime interface supported by robust and efficient code for locating objects on the ribbon network, for mapping between Cartesian and ribbon coordinates, and for determining behavioral constraints imposed by the environment.

Erbium-doped fiber ring resonator for resonant fiber optical gyro applications

NASA Astrophysics Data System (ADS)

Li, Chunming; Zhao, Rui; Tang, Jun; Xia, Meijing; Guo, Huiting; Xie, Chengfeng; Wang, Lei; Liu, Jun

2018-04-01

This paper reports a fiber ring resonator with erbium-doped fiber (EDF) for resonant fiber optical gyro (RFOG). To analyze compensation mechanism of the EDF on resonator, a mathematical model of the erbium-doped fiber ring resonator (EDFRR) is established based on Jones matrix to be followed by the design and fabrication of a tunable EDFRR. The performances of the fabricated EDFRR were measured and the experimental Q-factor of 2 . 47 × 108 and resonant depth of 109% were acquired separately. Compared with the resonator without the EDF, the resonant depth and Q-factor of the proposed device are increased by 2.5 times and 14 times, respectively. A potential optimum shot noise limited resolution of 0 . 042∘ / h can be obtained for the RFOG, which is promising for low-cost and high precise detection.

Designing on-Board Data Handling for EDF (Electric Ducted Fan) Rocket

NASA Astrophysics Data System (ADS)

Mulyana, A.; Faiz, L. A. A.

2018-02-01

The EDF (Electric Ducted Fan) rocket to launch requires a system of monitoring, tracking and controlling to allow the rocket to glide properly. One of the important components in the rocket is OBDH (On-Board Data Handling) which serves as a medium to perform commands and data processing. However, TTC (Telemetry, Tracking, and Command) are required to communicate between GCS (Ground Control Station) and OBDH on EDF rockets. So the design control system of EDF rockets and GCS for telemetry and telecommand needs to be made. In the design of integrated OBDH controller uses a lot of electronics modules, to know the behavior of rocket used IMU sensor (Inertial Measurement Unit) in which consist of 3-axis gyroscope sensor and Accelerometer 3-axis. To do tracking using GPS, compass sensor as a determinant of the direction of the rocket as well as a reference point on the z-axis of gyroscope sensor processing and used barometer sensors to measure the height of the rocket at the time of glide. The data can be known in real-time by sending data through radio modules at 2.4 GHz frequency using XBee-Pro S2B to GCS. By using windows filter, noises can be reduced, and it used to guarantee monitoring and controlling system can work properly.

Two-relaxation-time lattice Boltzmann method for the anisotropic dispersive Henry problem

NASA Astrophysics Data System (ADS)

Servan-Camas, Borja; Tsai, Frank T.-C.

2010-02-01

This study develops a lattice Boltzmann method (LBM) with a two-relaxation-time collision operator (TRT) to cope with anisotropic heterogeneous hydraulic conductivity and anisotropic velocity-dependent hydrodynamic dispersion in the saltwater intrusion problem. The directional-speed-of-sound technique is further developed to address anisotropic hydraulic conductivity and dispersion tensors. Forcing terms are introduced in the LBM to correct numerical errors that arise during the recovery procedure and to describe the sink/source terms in the flow and transport equations. In order to facilitate the LBM implementation, the forcing terms are combined with the equilibrium distribution functions (EDFs) to create pseudo-EDFs. This study performs linear stability analysis and derives LBM stability domains to solve the anisotropic advection-dispersion equation. The stability domains are used to select the time step at which the lattice Boltzmann method provides stable solutions to the numerical examples. The LBM was implemented for the anisotropic dispersive Henry problem with high ratios of longitudinal to transverse dispersivities, and the results compared well to the solutions in the work of Abarca et al. (2007).

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.

MONTE CARLO SIMULATION OF METASTABLE OXYGEN PHOTOCHEMISTRY IN COMETARY ATMOSPHERES

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

Bisikalo, D. V.; Shematovich, V. I.; Gérard, J.-C.

2015-01-01

Cometary atmospheres are produced by the outgassing of material, mainly H{sub 2}O, CO, and CO{sub 2} from the nucleus of the comet under the energy input from the Sun. Subsequent photochemical processes lead to the production of other species generally absent from the nucleus, such as OH. Although all comets are different, they all have a highly rarefied atmosphere, which is an ideal environment for nonthermal photochemical processes to take place and influence the detailed state of the atmosphere. We develop a Monte Carlo model of the coma photochemistry. We compute the energy distribution functions (EDF) of the metastable O({supmore » 1}D) and O({sup 1}S) species and obtain the red (630 nm) and green (557.7 nm) spectral line shapes of the full coma, consistent with the computed EDFs and the expansion velocity. We show that both species have a severely non-Maxwellian EDF, that results in broad spectral lines and the suprathermal broadening dominates due to the expansion motion. We apply our model to the atmosphere of comet C/1996 B2 (Hyakutake) and 103P/Hartley 2. The computed width of the green line, expressed in terms of speed, is lower than that of the red line. This result is comparable to previous theoretical analyses, but in disagreement with observations. We explain that the spectral line shape does not only depend on the exothermicity of the photochemical production mechanisms, but also on thermalization, due to elastic collisions, reducing the width of the emission line coming from the O({sup 1}D) level, which has a longer lifetime.« less

Eddy current NDE performance demonstrations using simulation tools

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

Maurice, L.; Costan, V.; Guillot, E.

2013-01-25

To carry out performance demonstrations of the Eddy-Current NDE processes applied on French nuclear power plants, EDF studies the possibility of using simulation tools as an alternative to measurements on steam generator tube mocks-up. This paper focuses on the strategy led by EDF to assess and use code{sub C}armel3D and Civa, on the case of Eddy-Current NDE on wears problem which may appear in the U-shape region of steam generator tubes due to the rubbing of anti-vibration bars.

EDF involvement in research and development of RF and microwave industrial processes in Europe. The "Club Rayonnements".

PubMed

Moneuse, M

2001-01-01

In France, RF and microwave techniques are now mature. They are commercialized by industries having now reliable references in different fields of manufacturing industry. The present situation is the result of many studies and collaborations where universities and public technical centers were strongly involved during the last three decades. During this period, the "Club Rayonnements" sponsored by EDF has been a real "melting pot" for people coming from university, industry and technical centers.

Using multi-ring structure for suppression of mode competition in stable single-longitudinal-mode erbium fiber laser

NASA Astrophysics Data System (ADS)

Yeh, Chien-Hung; Huang, Tzu-Jung; Yang, Zi-Qing; Chow, Chi-Wai

2017-12-01

In this demonstration, a stable and tunable single-longitudinal-mode (SLM) erbium-doped fiber (EDF) laser with multiple-ring configuration is proposed and investigated. The proposed compound-ring structure can create different free spectrum ranges (FSRs) to result in the mode-filter effect based on the Vernier effect for suppressing the other modes. Additionally, the output stabilization of power and wavelength in the proposed EDF multiple-ring laser are also discussed.

Definition and sensitivity of the conceptual MORDOR rainfall-runoff model parameters using different multi-criteria calibration strategies

NASA Astrophysics Data System (ADS)

Garavaglia, F.; Seyve, E.; Gottardi, F.; Le Lay, M.; Gailhard, J.; Garçon, R.

2014-12-01

MORDOR is a conceptual hydrological model extensively used in Électricité de France (EDF, French electric utility company) operational applications: (i) hydrological forecasting, (ii) flood risk assessment, (iii) water balance and (iv) climate change studies. MORDOR is a lumped, reservoir, elevation based model with hourly or daily areal rainfall and air temperature as the driving input data. The principal hydrological processes represented are evapotranspiration, direct and indirect runoff, ground water, snow accumulation and melt and routing. The model has been intensively used at EDF for more than 20 years, in particular for modeling French mountainous watersheds. In the matter of parameters calibration we propose and test alternative multi-criteria techniques based on two specific approaches: automatic calibration using single-objective functions and a priori parameter calibration founded on hydrological watershed features. The automatic calibration approach uses single-objective functions, based on Kling-Gupta efficiency, to quantify the good agreement between the simulated and observed runoff focusing on four different runoff samples: (i) time-series sample, (I) annual hydrological regime, (iii) monthly cumulative distribution functions and (iv) recession sequences.The primary purpose of this study is to analyze the definition and sensitivity of MORDOR parameters testing different calibration techniques in order to: (i) simplify the model structure, (ii) increase the calibration-validation performance of the model and (iii) reduce the equifinality problem of calibration process. We propose an alternative calibration strategy that reaches these goals. The analysis is illustrated by calibrating MORDOR model to daily data for 50 watersheds located in French mountainous regions.

Wideband and flat-gain amplifier based on high concentration erbium-doped fibres in parallel double-pass configuration

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

Hamida, B A; Cheng, X S; Harun, S W

A wideband and flat gain erbium-doped fibre amplifier (EDFA) is demonstrated using a hybrid gain medium of a zirconiabased erbium-doped fibre (Zr-EDF) and a high concentration erbium-doped fibre (EDF). The amplifier has two stages comprising a 2-m-long ZEDF and 9-m-long EDF optimised for C- and L-band operations, respectively, in a double-pass parallel configuration. A chirp fibre Bragg grating (CFBG) is used in both stages to ensure double propagation of the signal and thus to increase the attainable gain in both C- and L-band regions. At an input signal power of 0 dBm, a flat gain of 15 dB is achievedmore » with a gain variation of less than 0.5 dB within a wide wavelength range from 1530 to 1605 nm. The corresponding noise figure varies from 6.2 to 10.8 dB within this wavelength region.« less

New Approach for Studying Slow Fragmentation Kinetics in FT-ICR: Surface-Induced Dissociation Combined with Resonant Ejection

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

Laskin, Julia; Futrell, Jean H.

2015-02-01

We introduce a new approach for studying the kinetics of large ion fragmentation in the gas phase by coupling surface-induced dissociation (SID) in a Fourier transform ion cyclotron resonance mass spectrometer with resonant ejection of selected fragment ions using a relatively short (5 ms) ejection pulse. The approach is demonstrated for singly protonated angiotensin III ions excited by collisions with a self-assembled monolayer of alkylthiol on gold (HSAM). The overall decomposition rate and rate constants of individual reaction channels are controlled by varying the kinetic energy of the precursor ion in a range of 65–95 eV. The kinetics of peptidemore » fragmentation are probed by varying the delay time between resonant ejection and fragment ion detection at a constant total reaction time. RRKM modeling indicates that the shape of the kinetics plots is strongly affected by the shape and position of the energy deposition function (EDF) describing the internal energy distribution of the ion following ion-surface collision. Modeling of the kinetics data provides detailed information on the shape of the EDF and energy and entropy effects of individual reaction channels.« less

Fast and slow light property improvement in erbium-doped amplifier

NASA Astrophysics Data System (ADS)

Peng, P. C.; Wu, F. K.; Kao, W. C.; Chen, J.; Lin, C. T.; Chi, S.

2013-01-01

This work experimentally demonstrates improvement of the fast light property in erbium-doped amplifiers at room temperature. The difference between the signal power and the pump power associated with bending loss is used to control the signal power at the different positions of the erbium-doped fiber (EDF) to improve the fast light property. Periodic bending of the EDF increases the time advance of the probe signal by over 288%. Additionally, this concept also could improve the fast light property using coherent population oscillations in semiconductor optical amplifiers.

EDF experience with {open_quotes}hot spot{close_quotes} management

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

Guio, J.M. de

1995-03-01

During the past few years, {open_quotes}hot spots{close_quotes} due to the presence of particles of metal activated during their migration through the reactor core, have been detected at several French pressurized water reactor (PWR) units. These {open_quotes}hot spots,{close_quotes} which generate very high dose rates (from about 10 Gy/h to 200 G/h) are a significant factor in increase occupational exposures during outrates. Of particular concern are the difficult cases which prolong outage duration and increase the volume of radiological waste. Confronted with this situation, Electricite de France (EDF) has set up a national research group, as part of its ALARA program, tomore » establish procedures and techniques to avoid, detect, and eliminate of hot spots. In particular, specific processes have been developed to eliminate these hot spots which are most costly in terms of occupational exposure due to the need for reactor maintenance. This paper sets out the general approach adopted at EDF so far to cope with the problem of hot spots, illustrated by experience at Blayais 3 and 4.« less

Effect of the doped fibre length on soliton pulses of a bidirectional mode-locked fibre laser

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

Ahmad, H; Alwi Kutty, N A; Zulkifli, M Z

A passively bidirectional mode-locked fibre laser is demonstrated using a highly concentrated erbium-doped fibre (EDF) as a gain medium. To accomplish mode-locked operation in a short cavity, use is made of carbon nanotubes (CNTs) as a saturable absorber. Soliton pulses are obtained at a wavelength of 1560 nm with a repetition rate ranging from 43.92 MHz to 46.97 MHz and pulse width stretching from 0.56 ps to 0.41 ps as the EDF length is reduced from 60 cm to 30 cm. (lasers)

Material control and accountancy at EDF PWR plants; GCN: Gestion du Combustible Nucleaire

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

de Cormis, F.

1991-01-01

The paper describes the comprehensive system which is developed and implemented at Electricite de France to provide a single reliable nuclear material control and accounting system for all nuclear plants. This software aims at several objectives among which are: the control and the accountancy of nuclear material at the plant, the optimization of the consistency of data by minimizing the possibility of transcription errors, the fulfillment of the statutory requirements by automatic transfer of reports to national and international safeguards authorities, the servicing of other EDF users of nuclear material data for technical or commercial purposes.

Correlative Light-Electron Fractography of Interlaminar Fracture in a Carbon-Epoxy Composite.

PubMed

Hein, Luis Rogerio de O; Campos, Kamila A de

2015-12-01

This work evaluates the use of light microscopes (LMs) as a tool for interlaminar fracture of polymer composite investigation with the aid of correlative fractography. Correlative fractography consists of an association of the extended depth of focus (EDF) method, based on reflected LM, with scanning electron microscopy (SEM) to evaluate interlaminar fractures. The use of these combined techniques is exemplified here for the mode I fracture of carbon-epoxy plain-weave reinforced composite. The EDF-LM is a digital image-processing method that consists of the extraction of in-focus pixels for each x-y coordinate in an image from a stack of Z-ordered digital pictures from an LM, resulting in a fully focused picture and a height elevation map for each stack. SEM is the most used tool for the identification of fracture mechanisms in a qualitative approach, with the combined advantages of a large focus depth and fine lateral resolution. However, LMs, with EDF software, may bypass the restriction on focus depth and present enough lateral resolution at low magnification. Finally, correlative fractography can provide the general comprehension of fracture processes, with the benefits of the association of different resolution scales and contrast modes.

Stabilized and tunable single-longitudinal-mode erbium fiber laser employing ytterbium-doped fiber based interference filter

NASA Astrophysics Data System (ADS)

Yeh, Chien-Hung; Tsai, Ning; Zhuang, Yuan-Hong; Chow, Chi-Wai; Chen, Jing-Heng

2017-02-01

In this demonstration, to achieve stabilized and wavelength-selectable single-longitudinal-mode (SLM) erbium-doped fiber (EDF) laser, a short length of ytterbium-doped fiber (YDF) is utilized to serve as a spatial multi-mode interference (MMI) inside a fiber cavity for suppressing multi-longitudinal-mode (MLM) significantly. In the measurement, the output powers and optical signal to noise ratios (OSNRs) of proposed EDF ring laser are measured between -9.85 and -5.71 dBm; and 38.03 and 47.95 dB, respectively, in the tuning range of 1530.0-1560.0 nm. In addition, the output SLM and stability performance are also analyzed and discussed experimentally.

Environmental Defense Fund Oil and Gas Methane Studies: Principles for Collaborating with Industry Partners while Maintaining Scientific Objectivity

NASA Astrophysics Data System (ADS)

Hamburg, S.

2016-12-01

Environmental Defense Fund (EDF) launched a series of 16 research studies in 2012 to quantify methane emissions from the U.S. oil and gas (O&G) supply chain. In addition to EDF's funding from philanthropic individuals and foundations and in-kind contributions from universities, over forty O&G companies contributed money to the studies. For a subset of studies that required partner companies to provide site access to measure their equipment, five common principles were followed to assure that research was objective and scientifically rigorous. First, academic scientists were selected as principal investigators (PIs) to lead the studies. In line with EDF's policy of not accepting money from corporate partners, O&G companies provided funding directly to academic PIs. Technical work groups and steering committees consisting of EDF and O&G partner staff advised the PIs in the planning and implementation of research, but PIs had the final authority in scientific decisions including publication content. Second, scientific advisory panels of independent experts advised the PIs in the study design, data analysis, and interpretation. Third, studies employed multiple methodologies when possible, including top-down and bottom-up measurements. This helped overcome the limitations of individual approaches to decrease the uncertainty of emission estimates and minimize concerns with data being "cherry-picked". Fourth, studies were published in peer-reviewed journals to undergo an additional round of independent review. Fifth, transparency of data was paramount. Study data were released after publication, although operator and site names of individual data points were anonymized to ensure transparency and allow independent analysis. Following these principles allowed an environmental organization, O&G companies, and academic scientists to collaborate in scientific research while minimizing conflicts of interest. This approach can serve as a model for a scientifically rigorous process minimally influenced by study partners.

Arsenic toxicity induced endothelial dysfunction and dementia: Pharmacological interdiction by histone deacetylase and inducible nitric oxide synthase inhibitors

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

Sharma, Bhupesh, E-mail: drbhupeshresearch@gmail.com; Sharma, P.M.

Arsenic toxicity has been reported to damage all the major organs including the brain and vasculature. Dementia including Alzheimer's disease (AD) and vascular dementia (VaD) are posing greater risk to the world population as it is now increasing at a faster rate. We have investigated the role of sodium butyrate, a selective histone deacetylase (HDAC) inhibitor and aminoguanidine, a selective inducible nitric oxide synthase (iNOS) inhibitor in pharmacological interdiction of arsenic toxicity induced vascular endothelial dysfunction and dementia in rats. Arsenic toxicity was done by administering arsenic drinking water to rats. Morris water-maze (MWM) test was used for assessment ofmore » learning and memory. Endothelial function was assessed using student physiograph. Oxidative stress (aortic superoxide anion, serum and brain thiobarbituric acid reactive species, brain glutathione) and nitric oxide levels (serum nitrite/nitrate) were also measured. Arsenic treated rats have shown impairment of endothelial function, learning and memory, reduction in serum nitrite/nitrate and brain GSH levels along with increase in serum and brain TBARS. Sodium butyrate as well as aminoguanidine significantly convalesce arsenic induced impairment of learning, memory, endothelial function, and alterations in various biochemical parameters. It may be concluded that arsenic induces endothelial dysfunction and dementia, whereas, sodium butyrate, a HDAC inhibitor as well as aminoguanidine, a selective iNOS inhibitor may be considered as potential agents for the management of arsenic induced endothelial dysfunction and dementia. - Highlights: • As has induced endothelial dysfunction (Edf) and vascular dementia (VaD). • As has increased oxidative stress, AChE activity and decreased serum NO. • Inhibitors of HDAC and iNOS have attenuated As induced Edf and VaD. • Both the inhibitors have attenuated As induced biochemical changes. • Inhibitor of HDAC and iNOS has shown good potential in As induced VaD.« less

Influence of Stress Corrosion Crack Morphology on Ultrasonic Examination Performances

NASA Astrophysics Data System (ADS)

Dupond, O.; Duwig, V.; Fouquet, T.

2009-03-01

Stress Corrosion Cracking represents a potential damage for several components in PWR. For this reason, NDE of stress corrosion cracks corresponds to an important stake for Electricité de France (EDF) both for availability and for safety of plants. This paper is dedicated to the ultrasonic examination of SCC crack defects. The study mixes an experimental approach conducted on artificial flaws—meant to represent the characteristic morphologic features often encountered on SCC cracks—and a 2D finite element modelling with the code ATHENA 2D developed by EDF. Results indicate that ATHENA reproduces correctly the interaction of the beam on the complex defect. Indeed specific ultrasonic responses resulting from the defect morphology have been observed experimentally and reproduced with the modelling.

GIS insulation co-ordination: On-site tests and dielectric diagnostic techniques, a utility point of view

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

Sabot, A.; Petit, A.; Taillebois, J.P.

1996-07-01

This paper summarizes the Electricite de France experience with insulation co-ordination of GIS. After a review of the insulation co-ordination practice mainly dealing with fast front overvoltage and the one minute AC test, some results of the on-site test procedure applied since 30 years are presented and related to the insulation co-ordination practice. The in-service return of experience dealing with dielectric failures is analyzed then the dielectric diagnostic techniques now available are briefly presented with their possibilities and limitations. According to this survey, the expectations of EDF from these diagnostic techniques as well as the new on-site test and on-linemore » monitoring tendencies at EDF are presented.« less

Oxide dispersion strengthened ferritic steels: a basic research joint program in France

NASA Astrophysics Data System (ADS)

Boutard, J.-L.; Badjeck, V.; Barguet, L.; Barouh, C.; Bhattacharya, A.; Colignon, Y.; Hatzoglou, C.; Loyer-Prost, M.; Rouffié, A. L.; Sallez, N.; Salmon-Legagneur, H.; Schuler, T.

2014-12-01

AREVA, CEA, CNRS, EDF and Mécachrome are funding a joint program of basic research on Oxide Dispersion Strengthened Steels (ODISSEE), in support to the development of oxide dispersion strengthened 9-14% Cr ferritic-martensitic steels for the fuel element cladding of future Sodium-cooled fast neutron reactors. The selected objectives and the results obtained so far will be presented concerning (i) physical-chemical characterisation of the nano-clusters as a function of ball-milling process, metallurgical conditions and irradiation, (ii) meso-scale understanding of failure mechanisms under dynamic loading and creep, and, (iii) kinetic modelling of nano-clusters nucleation and α/α‧ unmixing.

Constraining the surface properties of effective Skyrme interactions

NASA Astrophysics Data System (ADS)

Jodon, R.; Bender, M.; Bennaceur, K.; Meyer, J.

2016-08-01

Background: Deformation energy surfaces map how the total binding energy of a nuclear system depends on the geometrical properties of intrinsic configurations, thereby providing a powerful tool to interpret nuclear spectroscopy and large-amplitude collective-motion phenomena such as fission. The global behavior of the deformation energy is known to be directly connected to the surface properties of the effective interaction used for its calculation. Purpose: The precise control of surface properties during the parameter adjustment of an effective interaction is key to obtain a reliable and predictive description of nuclear properties. The most relevant indicator is the surface-energy coefficient asurf. There are several possibilities for its definition and estimation, which are not fully equivalent and require a computational effort that can differ by orders of magnitude. The purpose of this study is threefold: first, to identify a scheme for the determination of asurf that offers the best compromise between robustness, precision, and numerical efficiency; second, to analyze the correlation between values for asurf and the characteristic energies of the fission barrier of 240Pu; and third, to lay out an efficient and robust procedure for how the deformation properties of the Skyrme energy density functional (EDF) can be constrained during the parameter fit. Methods: There are several frequently used possibilities to define and calculate the surface energy coefficient asurf of effective interactions built for the purpose of self-consistent mean-field calculations. The most direct access is provided by the model system of semi-infinite nuclear matter, but asurf can also be extracted from the systematics of binding energies of finite nuclei. Calculations can be carried out either self-consistently [Hartree-Fock (HF)], which incorporates quantal shell effects, or in one of the semiclassical extended Thomas-Fermi (ETF) or modified Thomas-Fermi (MTF) approximations. The latter is of particular interest because it provides asurf as a numerical integral without the need to solve self-consistent equations. Results for semi-infinite nuclear matter obtained with the HF, ETF, and MTF methods will be compared with one another and with asurf, as deduced from ETF calculations of very heavy fictitious nuclei. Results: The surface energy coefficient of 76 parametrizations of the Skyrme EDF have been calculated. Values obtained with the HF, ETF, and MTF methods are not identical, but differ by fairly constant systematic offsets. By contrast, extracting asurf from the binding energy of semi-infinite matter or of very large nuclei within the same method gives the same result within the numerical uncertainties. Conclusions: Despite having some drawbacks compared to the other methods studied here, the MTF approach provides sufficiently precise values for asurf such that it can be used as a very robust constraint on surface properties during a parameter fit at negligible additional cost. While the excitation energy of superdeformed states and the height of fission barriers is obviously strongly correlated to asurf, the presence of shell effects prevents a one-to-one correspondence between them. As in addition the value of asurf providing realistic fission barriers depends on the choices made for corrections for spurious motion, its "best value" (within a given scheme to calculate it) depends on the fit protocol. Through the construction of a series of eight parametrizations SLy5s1-SLy5s8 of the standard Skyrme EDF with systematically varied asurf value, it is shown how to arrive at a fit with realistic deformation properties.

A framework for semisupervised feature generation and its applications in biomedical literature mining.

PubMed

Li, Yanpeng; Hu, Xiaohua; Lin, Hongfei; Yang, Zhihao

2011-01-01

Feature representation is essential to machine learning and text mining. In this paper, we present a feature coupling generalization (FCG) framework for generating new features from unlabeled data. It selects two special types of features, i.e., example-distinguishing features (EDFs) and class-distinguishing features (CDFs) from original feature set, and then generalizes EDFs into higher-level features based on their coupling degrees with CDFs in unlabeled data. The advantage is: EDFs with extreme sparsity in labeled data can be enriched by their co-occurrences with CDFs in unlabeled data so that the performance of these low-frequency features can be greatly boosted and new information from unlabeled can be incorporated. We apply this approach to three tasks in biomedical literature mining: gene named entity recognition (NER), protein-protein interaction extraction (PPIE), and text classification (TC) for gene ontology (GO) annotation. New features are generated from over 20 GB unlabeled PubMed abstracts. The experimental results on BioCreative 2, AIMED corpus, and TREC 2005 Genomics Track show that 1) FCG can utilize well the sparse features ignored by supervised learning. 2) It improves the performance of supervised baselines by 7.8 percent, 5.0 percent, and 5.8 percent, respectively, in the tree tasks. 3) Our methods achieve 89.1, 64.5 F-score, and 60.1 normalized utility on the three benchmark data sets.

Executive Energy Leadership Academy | NREL

Science.gov Websites

Management-Development, EDF Renewable Energy, Class of 2017 Executive Energy Leadership Academy Alumni Since Energy Leadership Academy. See the list of alumni sorted by program and year

Study of Selected Petroleum Refining Residuals

EPA Pesticide Factsheets

The document describes EPA's approach to conducting the industry study required by the Environmental Defense Fund (EDF)/EPA consent decree and characterizes the study residuals and how they are managed.

Getting ready for petaflop capacities and beyond: a utility perspective

NASA Astrophysics Data System (ADS)

Hamelin, J. F.; Berthou, J. Y.

2008-07-01

Why should EDF, the leading producer and marketer of electricity in Europe, start adding teraflops to its terawatt-hours and become involved in high-performance computing (HPC)? In this paper we answer this question through examples of major opportunities that HPC brings to our business today and, we hope well into the future of petaflop and exaflop computing. Five cases are presented dealing with nondestructive testing, nuclear fuel management, mechanical behavior of nuclear fuel assemblies, water management, and energy management. For each case we show the benefits brought by HPC, describe the current level of numerical simulation performance, and discuss the perspectives for future steps. We also present the general background that explains why EDF is moving to this technology and briefly comment on the development of user-oriented simulation platforms.

The role of heme oxygenase-1 in drug metabolizing dysfunction in the alcoholic fatty liver exposed to ischemic injury

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

Park, Sang Won; Kang, Jung-Woo; Lee, Sun-Mee, E-mail: sunmee@skku.edu

This study was designed to investigate the role of heme oxygenase-1 (HO-1) in hepatic drug metabolizing dysfunction after ischemia/reperfusion (IR) in alcoholic fatty liver (AFL). Rats were fed a Lieber–DeCarli diet for five weeks to allow for development of AFL and were then subjected to 90 min of hepatic ischemia and 5 h of reperfusion. Rats were pretreated with hemin (HO-1 inducer) or ZnPP (HO-1 inhibitor) for 16 h and 3 h before hepatic ischemia. After hepatic IR, ethanol diet (ED)-fed rats had higher serum aminotransferase activities and more severe hepatic necrosis compared to the control diet (CD)-fed rats. Thesemore » changes were attenuated by hemin and exacerbated by ZnPP. The activity and gene expression of HO-1 and its transcription factor (Nrf2) level increased significantly after 5 h of reperfusion in CD-fed rats but not in ED-fed rats. After reperfusion, cytochrome P450 (CYP) 1A1, 1A2, and 2B1 activities were reduced to levels lower than those observed in sham group, whereas CYP2E1 activity increased. The decrease in CYP2B1 activity and the increase in CYP2E1 activity were augmented after hepatic IR in ED-fed animals. These changes were significantly attenuated by hemin but aggravated by ZnPP. Finally, CHOP expression and PERK phosphorylation, microsomal lipid peroxidation, and levels of proinflammatory mediators increased in ED-fed rats compared to CD-fed rats after reperfusion. These increases were attenuated by hemin. Our results suggest that AFL exacerbates hepatic drug metabolizing dysfunction during hepatic IR via endoplasmic reticulum stress and lipid peroxidation and this is associated with impaired HO-1 induction. - Highlights: • Endogenous HO-1 is generated in insufficient quantities in steatotic ischemic injury. • Impaired HO-1 induction leads to excessive ER stress response and lipid peroxidation. • Alcoholic steatosis exacerbates IR-induced hepatic drug-metabolizing dysfunction. • HO-1 induction is required for appropriate medication in patients with steatosis.« less

Association of maternal characteristics and behaviours with 4-year-old children's dietary patterns.

PubMed

Durão, Catarina; Severo, Milton; Oliveira, Andreia; Moreira, Pedro; Guerra, António; Barros, Henrique; Lopes, Carla

2017-04-01

This study examined the association of family and maternal characteristics with preschool children's dietary patterns. Trained interviewers evaluated subsample 3422 mothers and children enrolled in the population-based birth cohort Generation XXI (Porto, Portugal, 2005-2006). Maternal characteristics and behaviours (exercise, smoking habits, diet and child-feeding practices) and family characteristics were evaluated. Maternal diet was classified by a dietary score, and children's dietary patterns were identified by latent class analysis. Odds ratios (OR) and confidence intervals (95% CI) were estimated by multinomial regression models. The analysis was based on a framework with four conceptual levels: maternal socio-economic position (SEP) at 12 years, maternal socio-economic and demographic characteristics at child's delivery, family characteristics and maternal behaviours at child's 4 years. Three dietary patterns were identified in children: high in energy-dense foods (EDF); low in foods typically consumed at main meals and intermediate in snacks (Snacking); higher in healthy foods; and lower in unhealthy ones (Healthier, reference). Lower maternal SEP had an overall effect on children's diet (low vs. high SEP; EDF, OR = 1.76, 95% CI: 1.42-2.18; Snacking, OR = 1.73, 95% CI: 1.27-2.35), while maternal education was directly associated with it (≤9 vs. >12 schooling years, EDF, OR = 2.19, 95% CI: 1.70-2.81; Snacking, OR = 2.22, 95% CI: 1.82-3.55). Children whose mothers had worse dietary score were significantly more likely to follow unhealthier patterns (first vs. fourth quartile; EDF, OR = 9.94, 95% CI: 7.35-13.44, P-trend < 0.001; Snacking, OR = 4.21, 95% CI: 2.94-6.05, P-trend < 0.001). Maternal diet was the key factor associated with children's diet, above and beyond socio-economic and demographic characteristics, accounting for one-third of the determination coefficient of the fully adjusted model. At preschool age, interventions should give a particular focus on maternal diet and low SEP groups. © 2016 John Wiley & Sons.

Euclidean bridge to the relativistic constituent quark model

NASA Astrophysics Data System (ADS)

Hobbs, T. J.; Alberg, Mary; Miller, Gerald A.

2017-03-01

Background: Knowledge of nucleon structure is today ever more of a precision science, with heightened theoretical and experimental activity expected in coming years. At the same time, a persistent gap lingers between theoretical approaches grounded in Euclidean methods (e.g., lattice QCD, Dyson-Schwinger equations [DSEs]) as opposed to traditional Minkowski field theories (such as light-front constituent quark models). Purpose: Seeking to bridge these complementary world views, we explore the potential of a Euclidean constituent quark model (ECQM). This formalism enables us to study the gluonic dressing of the quark-level axial-vector vertex, which we undertake as a test of the framework. Method: To access its indispensable elements with a minimum of inessential detail, we develop our ECQM using the simplified quark + scalar diquark picture of the nucleon. We construct a hyperspherical formalism involving polynomial expansions of diquark propagators to marry our ECQM with the results of Bethe-Salpeter equation (BSE) analyses, and constrain model parameters by fitting electromagnetic form factor data. Results: From this formalism, we define and compute a new quantity—the Euclidean density function (EDF)—an object that characterizes the nucleon's various charge distributions as functions of the quark's Euclidean momentum. Applying this technology and incorporating information from BSE analyses, we find the quenched dressing effect on the proton's axial-singlet charge to be small in magnitude and consistent with zero, while use of recent determinations of unquenched BSEs results in a large suppression. Conclusions: The quark + scalar diquark ECQM is a step toward a realistic quark model in Euclidean space, and needs additional refinements. The substantial effect we obtain for the impact on the axial-singlet charge of the unquenched dressed vertex compared to the quenched demands further investigation.

Production of nuclear transfer embryos by using somatic cells isolated from milk in buffalo (Bubalus bubalis).

PubMed

Golla, K; Selokar, N L; Saini, M; Chauhan, M S; Manik, R S; Palta, P; Singla, S K

2012-10-01

Somatic cells in milk are a potential source of nuclei for nuclear transfer to produce genetically identical animals; this is especially important in animals that are susceptible to risks of bacterial infection on biopsy collection. In this study, a minimum of 10 milk samples were collected from each of the three buffaloes representing Murrah breed. All the samples were processed immediately and cell colonies were obtained. Cell colonies from one buffalo (MU-442) survived beyond 10 passages and were evaluated by fluorescence microscopy and used in nuclear transfer experiments. In culture, these cells expressed vimentin, indicating they were of fibroblast origin similar to ear cells. We compared the effectiveness of cloning using those milk-derived fibroblast (MDF) cells and fibroblast cells derived from the ear derived fibroblast (EDF). Fusion and cleavage rates of MDF-NT and EDF-NT embryos were found to be similar (92.43 ± 1.28% vs 94.98 ± 1.24%, and 80.27 ± 1.75% vs 84.56 ± 3.73%, respectively; p > 0.01); however, development to blastocyst stage and total cell number was higher for EDF-NT embryos (50.24 ± 2.54%, 227.14 ± 13.04, respectively, p < 0.01), than for MDF-NT embryos (16.44 ± 0.75%, 170.57 ± 4.50 respectively). We conclude that somatic cells from milk can be cultured effectively and used as nucleus donor to produce cloned blastocyst-stage embryos. © 2012 Blackwell Verlag GmbH.

EAACI/GA(2)LEN/EDF/WAO guideline: definition, classification and diagnosis of urticaria.

PubMed

Zuberbier, T; Asero, R; Bindslev-Jensen, C; Walter Canonica, G; Church, M K; Giménez-Arnau, A; Grattan, C E H; Kapp, A; Merk, H F; Rogala, B; Saini, S; Sánchez-Borges, M; Schmid-Grendelmeier, P; Schünemann, H; Staubach, P; Vena, G A; Wedi, B; Maurer, M

2009-10-01

This guideline, together with its sister guideline on the management of urticaria [Zuberbier T, Asero R, Bindslev-Jensen C, Canonica GW, Church MK, Giménez-Arnau AM et al. EAACI/GA(2)LEN/EDF/WAO Guideline: Management of urticaria. Allergy, 2009; 64:1427-1443] is the result of a consensus reached during a panel discussion at the 3rd International Consensus Meeting on Urticaria, Urticaria 2008, a joint initiative of the Dermatology Section of the European Academy of Allergology and Clinical Immunology (EAACI), the EU-funded network of excellence, the Global Allergy and Asthma European Network (GA(2)LEN), the European Dermatology Forum (EDF) and the World Allergy Organization (WAO). Urticaria is a frequent disease. The life-time prevalence for any subtype of urticaria is approximately 20%. Chronic spontaneous urticaria and other chronic forms of urticaria do not only cause a decrease in quality of life, but also affect performance at work and school and, as such, are members of the group of severe allergic diseases. This guideline covers the definition and classification of urticaria, taking into account the recent progress in identifying its causes, eliciting factors, and pathomechanisms. In addition, it outlines evidence-based diagnostic approaches for different subtypes of urticaria. The correct management of urticaria, which is of paramount importance for patients, is very complex and is consequently covered in a separate guideline developed during the same consensus meeting. This guideline was acknowledged and accepted by the European Union of Medical Specialists (UEMS).

Stable and wavelength-tunable silicon-micro-ring-resonator based erbium-doped fiber laser.

PubMed

Yang, L G; Yeh, C H; Wong, C Y; Chow, C W; Tseng, F G; Tsang, H K

2013-02-11

In this work, we propose and demonstrate a stable and wavelength-tunable erbium-doped fiber (EDF) ring laser. Here, a silicon-on-insulator (SOI)-based silicon-micro-ring-resonator (SMRR) is used as the wavelength selective element inside the fiber ring cavity. A uniform period grating coupler (GC) is used to couple between the SMRR and single mode fiber (SMF) and serves also as a polarization dependent element in the cavity. The output lasing wavelength of the proposed fiber laser can be tuned at a tuning step of 2 nm (defined by the free spectral range (FSR) of the SMRR) in a bandwidth of 35.2 nm (1532.00 to 1567.20 nm), which is defined by the gain of the EDF. The optical-signal-to-noise-ratio (OSNR) of each lasing wavelength is larger than 42.0 dB. In addition, the output stabilities of power and wavelength are also discussed.

Suppression of thermal frequency noise in erbium-doped fiber random lasers.

PubMed

Saxena, Bhavaye; Bao, Xiaoyi; Chen, Liang

2014-02-15

Frequency and intensity noise are characterized for erbium-doped fiber (EDF) random lasers based on Rayleigh distributed feedback mechanism. We propose a theoretical model for the frequency noise of such random lasers using the property of random phase modulations from multiple scattering points in ultralong fibers. We find that the Rayleigh feedback suppresses the noise at higher frequencies by introducing a Lorentzian envelope over the thermal frequency noise of a long fiber cavity. The theoretical model and measured frequency noise agree quantitatively with two fitting parameters. The random laser exhibits a noise level of 6  Hz²/Hz at 2 kHz, which is lower than what is found in conventional narrow-linewidth EDF fiber lasers and nonplanar ring laser oscillators (NPROs) by a factor of 166 and 2, respectively. The frequency noise has a minimum value for an optimum length of the Rayleigh scattering fiber.

Characterization and Modeling of Dual Stage Quadruple Pass Configurations

NASA Astrophysics Data System (ADS)

Sellami, M.; Sellami, A.; Berrah, S.

In this paper, the proposed system achieves a gain of 62dBs. It employs a dual-stage (DS) to enhance the amplification and a tunable band-pass filter (TBF) to filter out the backward amplified spontaneous emission (ASE) that degrades the signal amplification at the input end of the EDFA. The technique there by reduces the effect of ASE self-saturation [1]. This configuration is also useful in reducing the sensitivity of the EDFA to extra strenuous reflections caused by imperfections of the splices and other optical components [2]. as well as improving noise figure and gain. The experimental work will build up by using the active component Silica based EDF (Si-EDF) in Dual Stage Quadruple Pass (DSQP) configuration. By using Tunable Band pass Filter (TBF) in DSQP between the port 1 and port 2 of circulators (CRT2, CRT3) to filter out the unwanted ASE.

78 FR 25260 - Combined Notice of Filings

Federal Register 2010, 2011, 2012, 2013, 2014

2013-04-30

...: Boardwalk Storage Company, LLC. Description: Revise Hub Services and Umbrella Pro Forma Agmts to be... Pipeline Company of America. Description: Negotiated Rate--EDF Trading to be effective 5/1/2013. Filed Date...: Kern River Gas Transmission Company. [[Page 25261

Treatment of irradiated graphite from French Bugey reactor

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

Stevens, Howard; Laurent, Gerard

In 2008, following the general French plan for nuclear waste management, Electricite de France attempted to find for irradiated graphite an alternative solution to direct storage at the low-activity long-life storage center in France managed by the national agency for wastes (ANDRA). EDF management requested that its engineering arm, EDF CIDEN, study the graphite treatment alternatives to direct storage. In mid-2008, this study revealed the potential advantage for EDF to use a steam reforming process known as Thermal Organic Reduction, 'THOR' (owned by Studsvik, Inc., USA), to treat or destroy the graphite matrix and limit the quantity of secondary wastemore » to be stored. In late 2009, EDF began a test program with Studsvik to determine if the THOR steam reforming process could be used to destroy the graphite. The program also sought to determine if the graphite could be treated to release the bulk of activity while minimizing the gasification of the bulk mass of the graphite. In October 2009, tests with non-irradiated graphite were completed and demonstrated destruction of a graphite matrix by the THOR process at satisfactory rates. After gasifying the graphite, focus shifted to the effect of roasting graphite at high temperatures in inert gases with low concentrations of oxidizing gases to preferentially remove volatile radionuclides while minimizing the graphite mass loss to 5%. A radioactive graphite sleeve was imported from France to the US for these tests. Completed in April 2010, 'Phase I' of testing showed that the process removed >99% of H-3 and 46% of C-14 with <6% mass loss. Completed in September 2011, 'Phase II' testing achieved increased removals as high as 80% C-14. During Phase II, it was also discovered that roasting in a reducing atmosphere helped to limit the oxidation of the graphite. Future work seeks to explore the effects of reducing gases to limit the bulk oxidation of graphite. If the graphite could be decontaminated of long-lived radionuclides up to 95% for C-14 while minimizing mass loss to <5%, this would minimize the volume of any secondary waste streams and potentially lower the waste class of the larger bulk of graphite. Alternatively, if up to 95% decontamination of C-14 is achieved, the graphite may be completely gasified which could result in lower disposal. (authors)« less

Theoretical exploration of the neural bases of behavioural disinhibition, apathy and executive dysfunction in preclinical Alzheimer's disease in people with Down's syndrome: potential involvement of multiple frontal-subcortical neuronal circuits.

PubMed

Ball, S L; Holland, A J; Watson, P C; Huppert, F A

2010-04-01

Recent research has suggested a specific impairment in frontal-lobe functioning in the preclinical stages of Alzheimer's disease (AD) in people with Down's syndrome (DS), characterised by prominent changes in personality or behaviour. The aim of the current paper is to explore whether particular kinds of change (namely executive dysfunction (EDF), disinhibition and apathy), associated in the literature with disruption of different underlying frontal-subcortical circuits, are a) more or less frequently reported than others and b) related to poor performance on tasks involving different cognitive processes. Seventy-eight participants (mean age 47 years, range 36-72) with DS and mild to moderate intellectual disability (based on ICD-10 criteria), without a diagnosis of dementia of Alzheimer's type (DAT) or other psychiatric disorders, were selected from a larger sample of older adults with DS (n = 122). Dementia diagnosis was based on the CAMDEX informant interview, conducted with each participant's main carer. Informant-reported changes in personality/behaviour and memory were recorded. Participants were scored based on symptoms falling into three behavioural domains and completed five executive function (EF) tasks, six memory tasks (two of which also had a strong executive component) and the BPVS (as a measure of general intellectual ability). Multiple regression analyses were conducted to determine the degree to which the behavioural variables of 'EDF', 'disinhibition' and 'apathy', along with informant-reported memory decline and antidepressant medication use, predicted performance on the cognitive tasks (whilst controlling for the effects of age and general intellectual ability). Strikingly, disinhibited behaviour was reported for 95.7% of participants with one or more behavioural change (n = 47) compared to 57.4% with reported apathy and 36.2% with reported EDF. 'Disinhibition' score significantly predicted performance on three EF tasks (designed to measure planning, response inhibition and working memory) and an object memory task, (also thought to place high demands on working memory), while 'apathy' score significantly predicted performance on two different tasks, those measuring spatial reversal and prospective memory (p < 0.05). Informant reported memory decline was associated only with performance on a delayed recall task while antidepressant medication use was associated with better performance on a working memory task (p < 0.05). Observed dissociation between performance on cognitive tasks associated with reported apathy and disinhibition is in keeping with proposed differences underlying neural circuitry and supports the involvement of multiple frontal-subcortical circuits in the early stages of DAT in DS. However, the prominence of disinhibition in the behavioural profile (which more closely resembles that of disinhibited subtype of DFT than that of AD in the general population) leads us to postulate that the serotonergically mediated orbitofrontal circuit may be disproportionately affected. A speculative theory is developed regarding the biological basis for observed changes and discussion is focused on how this understanding may aid us in the development of treatments directly targeting underlying abnormalities.

Determination of 2p Excitation Transfer Rate Coefficient in Neon Gas Discharges

NASA Astrophysics Data System (ADS)

Smith, D. J.; Stewart, R. S.

2001-10-01

We will discuss our theoretical modelling and application of an array of four complementary optical diagnostic techniques for low-temperature plasmas. These are cw laser collisionally-induced fluorescence (LCIF), cw optogalvanic effect (OGE), optical emission spectroscopy (OES) and optical absorption spectroscopy (OAS). We will briefly present an overview of our investigation of neon positive column plasmas for reduced axial electric fields ranging from 3x10-17 Vcm2 to 2x10-16 Vcm2 (3-20 Td), detailing our determination of five sets of important collisional rate coefficients involving the fifteen lowest levels, the 1S0 ground state and the 1s and 2p excited states (in Paschen notation), hence information on several energy regions of the electron distribution function (EDF). The discussion will be extended to show the new results obtained from analysis of the argon positive column over similar reduced fields. Future work includes application of our multi-diagnostic technique to more complex systems, including the addition of molecules for EDF determination. array of four complementary optical diagnostic techniques OGE LCIF determination of five sets of important collisional rate coefficients

Modifiable environmental obesity risk factors among elementary school children in a Mexico-us border city.

PubMed

López-Barrón, Rita Gabriela; Jiménez-Cruz, Arturo; Bacardí-Gascón, Montserrat

2015-05-01

The increasing overweight (OW) and obesity (OB) prevalence in Mexican children warrant the assessment of the environmental risk factors. To assess whether there is an association between food availability in children's environments and their food consumption with BMI z-score and waist circumference (WC). Six hundred and eighty four children, 264 parents, 22 teachers and cafeteria staff in the schools and street vendors participated in the study. Weight, height, and WC of 5(th) grade children were assessed. Food frequency, physical activity (PA) and eating habits questionnaires were applied to parents, children and teachers. A food inventory questionnaire was applied to parents, cafeteria staff in the schools, street vendors and stores near the schools. The children's mean age was 10.5. Twenty eight per cent of the children were overweight, 26% obese and 25% had abdominal obesity. A positive correlation was found between energy-dense foods (EDF), fruit and vegetable availability at home and their weekly consumption. Also a correlation between consumption of soft drinks and other EDF was found. The largest contributors to food consumption were the availability at home and at school (R2 = 0.11, p = 0.0001). Children's TV viewing was positively correlated with parents TV viewing time. For each hour of increase (from cero to seven) in daily TV viewing children were more likely to be overweight or obese (OR=1.22 95% CI 1.02-1.45, p=0.026). EDF, fruit and vegetable availability in and near home and school along with hours of TV viewing were positively associated with obesity. Copyright AULA MEDICA EDICIONES 2014. Published by AULA MEDICA. All rights reserved.

Carbonyl compound emissions from a heavy-duty diesel engine fueled with diesel fuel and ethanol-diesel blend.

PubMed

Song, Chonglin; Zhao, Zhuang; Lv, Gang; Song, Jinou; Liu, Lidong; Zhao, Ruifen

2010-05-01

This paper presents an investigation of the carbonyl emissions from a direct injection heavy-duty diesel engine fueled with pure diesel fuel (DF) and blended fuel containing 15% by volume of ethanol (E/DF). The tests have been conducted under steady-state operating conditions at 1200, 1800, 2600 rpm and idle speed. The experimental results show that acetaldehyde is the most predominant carbonyl, followed by formaldehyde, acrolein, acetone, propionaldehyde and crotonaldehyde, produced from both fuels. The emission factors of total carbonyls vary in the range 13.8-295.9 mg(kWh)(-1) for DF and 17.8-380.2mg(kWh)(-1) for E/DF, respectively. The introduction of ethanol into diesel fuel results in a decrease in acrolein emissions, while the other carbonyls show general increases: at low engine speed (1200 rpm), 0-55% for formaldehyde, 4-44% for acetaldehyde, 38-224% for acetone, and 5-52% for crotonaldehyde; at medium engine speed (1800 rpm), 106-413% for formaldehyde, 4-143% for acetaldehyde, 74-113% for acetone, 114-1216% for propionaldehyde, and 15-163% for crotonaldehyde; at high engine speed (2600 rpm), 36-431% for formaldehyde, 18-61% for acetaldehyde, 22-241% for acetone, and 6-61% for propionaldehyde. A gradual reduction in the brake specific emissions of each carbonyl compound from both fuels is observed with increase in engine load. Among three levels of engine speed employed, both DF and E/DF emit most CBC emissions at high engine speed. On the whole, the presence of ethanol in diesel fuel leads to an increase in aldehyde emissions. Copyright (c) 2010 Elsevier Ltd. All rights reserved.

Guidelines on the use of extracorporeal photopheresis

PubMed Central

Knobler, R; Berlin, G; Calzavara-Pinton, P; Greinix, H; Jaksch, P; Laroche, L; Ludvigsson, J; Quaglino, P; Reinisch, W; Scarisbrick, J; Schwarz, T; Wolf, P; Arenberger, P; Assaf, C; Bagot, M; Barr, M; Bohbot, A; Bruckner-Tuderman, L; Dreno, B; Enk, A; French, L; Gniadecki, R; Gollnick, H; Hertl, M; Jantschitsch, C; Jung, A; Just, U; Klemke, C-D; Lippert, U; Luger, T; Papadavid, E; Pehamberger, H; Ranki, A; Stadler, R; Sterry, W; Wolf, IH; Worm, M; Zic, J; Zouboulis, CC; Hillen, U

2014-01-01

Background After the first investigational study on the use of extracorporeal photopheresis for the treatment of cutaneous T-cell lymphoma was published in 1983 with its subsequent recognition by the FDA for its refractory forms, the technology has shown significant promise in the treatment of other severe and refractory conditions in a multi-disciplinary setting. Among the major studied conditions are graft versus host disease after allogeneic bone marrow transplantation, systemic sclerosis, solid organ transplant rejection and inflammatory bowel disease. Materials and methods In order to provide recognized expert practical guidelines for the use of this technology for all indications the European Dermatology Forum (EDF) proceeded to address these questions in the hands of the recognized experts within and outside the field of dermatology. This was done using the recognized and approved guidelines of EDF for this task. Results and conclusion These guidelines provide at present the most comprehensive available expert recommendations for the use of extracorporeal photopheresis based on the available published literature and expert consensus opinion. PMID:24354653

Strategy proposed by Electricite de France in the development of automatic tools

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

Castaing, C.; Cazin, B.

1995-03-01

The strategy proposed by EDF in the development of a means to limit personal and collective dosimetry is recent. It follows in the steps of a policy that consisted of developing remote operation means for those activities of inspection and maintenance on the reactor, pools bottom, steam generators (SGs), also reactor building valves; target activities because of their high dosimetric cost. One of the main duties of the UTO (Technical Support Department), within the EDF, is the maintenance of Pressurized Water Reactors in French Nuclear Power Plant Operations (consisting of 54 units) and the development and monitoring of specialized tools.more » To achieve this, the UTO has started a national think-tank on the implementation of the ALARA process in its field of activity and created an ALARA Committee responsible for running and monitoring it, as well as a policy for developing tools. This point will be illustrated in the second on reactor vessel heads.« less

All-fiber tunable MMI fiber laser

NASA Astrophysics Data System (ADS)

Antonio-Lopez, J. E.; Castillo-Guzman, A.; May-Arrioja, D. A.; Selvas-Aguilar, R.; LiKamWa, P.

2009-05-01

We report on a novel tuning mechanism to fabricate an all-fiber tunable laser based on multimode interference (MMI) effects. It is well known that the wavelength response of MMI devices exhibits a linear dependence when the length of the multimode fiber (MMF) section. Therefore, tuning in the MMI filter is achieved using a ferrule (capillary tube of 127 μm diameter) filled with a liquid with a higher refractive index than that of the ferrule, which creates a variable liquid MMF. This liquid MMF is used to increase the effective length of the MMI filter and tuning takes place. Using this simple scheme, a tuning range of 30 nm was easily achieved, with very small insertion losses. The filter was tested within a typical Erbium doped fiber (EDF) ring laser cavity, and a tunable EDF laser covering the full C-band was demonstrated. The advantage of our laser is of course the simplicity of the tunable MMI filter, which results in an inexpensive tunable fiber laser.

Performance of a High-Concentration Erbium-Doped Fiber Amplifier with 100 nm Amplification Bandwidth

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

Hajireza, P.; Shahabuddin, N. S.; Abbasi-Zargaleh, S.

2010-07-07

Increasing demand for higher bandwidth has driven the need for higher Wavelength Division Multiplexing (WDM) channels. One of the requirements to achieve this is a broadband amplifier. This paper reports the performance of a broadband, compact, high-concentration and silica-based erbium-doped fiber amplifier. The amplifier optimized to a 2.15 m long erbium-doped fiber with erbium ion concentration of 2000 ppm. The gain spectrum of the amplifier has a measured amplification bandwidth of 100 nm using a 980 nm laser diode with power of 150 mW. This silica-based EDFA shows lower noise figure, higher gain and wider bandwidth in shorter wavelengths comparedmore » to Bismuth-based EDFA with higher erbium ion concentration of 3250 ppm at equivalent EDF length. The silica-based EDF shows peak gain at 22 dB and amplification bandwidth between 1520 nm and 1620 nm. The lowest noise figure is 5 dB. The gain is further improved with the implementation of enhanced EDFA configurations.« less

Transient flow analysis linked to fast pressure disturbance monitored in pipe systems

NASA Astrophysics Data System (ADS)

Kueny, J. L.; Lourenco, M.; Ballester, J. L.

2012-11-01

EDF Hydro Division has launched the RENOUVEAU program in order to increase performance and improve plant availability through anticipation. Due to this program, a large penstocks fleet is equipped with pressure transducers linked to a special monitoring system. Any significant disturbance of the pressure is captured in a snapshot and the waveform of the signal is stored and analyzed. During these transient states, variations in flow are unknown. In order to determine the structural impact of such overpressure occurring during complex transients conditions over the entire circuit, EDF DTG has asked ENSE3 GRENOBLE to develop a code called ACHYL CF*. The input data of ACHYL CF are circuit topology and pressure boundaries conditions. This article provide a description of the computer code developed for modeling the transient flow in a pipe network using the signals from pressure transducers as boundary conditions. Different test cases will be presented, simulating real hydro power plants for which measured pressure signals are available.

Axially deformed solution of the Skyrme-Hartree-Fock-Bogolyubov equations using the transformed harmonic oscillator basis (III) HFBTHO (v3.00): A new version of the program

NASA Astrophysics Data System (ADS)

Perez, R. Navarro; Schunck, N.; Lasseri, R.-D.; Zhang, C.; Sarich, J.

2017-11-01

We describe the new version 3.00 of the code HFBTHO that solves the nuclear Hartree-Fock (HF) or Hartree-Fock-Bogolyubov (HFB) problem by using the cylindrical transformed deformed harmonic oscillator basis. In the new version, we have implemented the following features: (i) the full Gogny force in both particle-hole and particle-particle channels, (ii) the calculation of the nuclear collective inertia at the perturbative cranking approximation, (iii) the calculation of fission fragment charge, mass and deformations based on the determination of the neck, (iv) the regularization of zero-range pairing forces, (v) the calculation of localization functions, (vi) a MPI interface for large-scale mass table calculations. Program Files doi:http://dx.doi.org/10.17632/c5g2f92by3.1 Licensing provisions: GPL v3 Programming language: FORTRAN-95 Journal reference of previous version: M.V. Stoitsov, N. Schunck, M. Kortelainen, N. Michel, H. Nam, E. Olsen, J. Sarich, and S. Wild, Comput. Phys. Commun. 184 (2013). Does the new version supersede the previous one: Yes Summary of revisions: 1. the Gogny force in both particle-hole and particle-particle channels was implemented; 2. the nuclear collective inertia at the perturbative cranking approximation was implemented; 3. fission fragment charge, mass and deformations were implemented based on the determination of the position of the neck between nascent fragments; 4. the regularization method of zero-range pairing forces was implemented; 5. the localization functions of the HFB solution were implemented; 6. a MPI interface for large-scale mass table calculations was implemented. Nature of problem:HFBTHO is a physics computer code that is used to model the structure of the nucleus. It is an implementation of the energy density functional (EDF) approach to atomic nuclei, where the energy of the nucleus is obtained by integration over space of some phenomenological energy density, which is itself a functional of the neutron and proton intrinsic densities. In the present version of HFBTHO, the energy density derives either from the zero-range Skyrme or the finite-range Gogny effective two-body interaction between nucleons. Nuclear super-fluidity is treated at the Hartree-Fock-Bogolyubov (HFB) approximation. Constraints on the nuclear shape allows probing the potential energy surface of the nucleus as needed e.g., for the description of shape isomers or fission. The implementation of a local scale transformation of the single-particle basis in which the HFB solutions are expanded provide a tool to properly compute the structure of weakly-bound nuclei. Solution method: The program uses the axial Transformed Harmonic Oscillator (THO) single-particle basis to expand quasiparticle wave functions. It iteratively diagonalizes the Hartree-Fock-Bogolyubov Hamiltonian based on generalized Skyrme-like energy densities and zero-range pairing interactions or the finite-range Gogny force until a self-consistent solution is found. A previous version of the program was presented in M.V. Stoitsov, N. Schunck, M. Kortelainen, N. Michel, H. Nam, E. Olsen, J. Sarich, and S. Wild, Comput. Phys. Commun. 184 (2013) 1592-1604 with much of the formalism presented in the original paper M.V. Stoitsov, J. Dobaczewski, W. Nazarewicz, P. Ring, Comput. Phys. Commun. 167 (2005) 43-63. Additional comments: The user must have access to (i) the LAPACK subroutines DSYEEVR, DSYEVD, DSYTRF and DSYTRI, and their dependencies, which compute eigenvalues and eigenfunctions of real symmetric matrices, (ii) the LAPACK subroutines DGETRI and DGETRF, which invert arbitrary real matrices, and (iii) 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/.

Multi-core fiber amplifier arrays for intra-satellite links

NASA Astrophysics Data System (ADS)

Kechagias, Marios; Crabb, Jonathan; Stampoulidis, Leontios; Farzana, Jihan; Kehayas, Efstratios; Filipowicz, Marta; Napierala, Marek; Murawski, Michal; Nasilowski, Tomasz; Barbero, Juan

2017-09-01

In this paper we present erbium doped fibre (EDF) aimed at signal amplification within satellite photonic payload systems operating in C telecommunication band. In such volume-hungry applications, the use of advanced optical transmission techniques such as space division multiplexing (SDM) can be advantageous to reduce the component and cable count.

78 FR 17717 - Notice of Availability of the Record of Decision for the EDF Renewable Energy Desert Harvest...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-03-22

... decommission an up to 150-megawatt (MW), nominal capacity, alternating current, solar photovoltaic (PV) energy... Solar Field Project and California Desert Conservation Area Plan Amendment, Riverside County, California... California Desert Conservation Area (CDCA) Plan, for the Desert Harvest Solar Project (DHSP), in Riverside...

75 FR 26202 - Application To Export Electric Energy; EDF Trading North America, LLC

Federal Register 2010, 2011, 2012, 2013, 2014

2010-05-11

... power supply system. Copies of this application will be made available, upon request, for public... energy from the United States to Canada pursuant to section 202(e) of the Federal Power Act. DATES... from the United States to Canada as a power marketer using existing international transmission...

The dual pathway model of AD/HD: an elaboration of neuro-developmental characteristics.

PubMed

Sonuga-Barke, Edmund J S

2003-11-01

The currently dominant neuro-cognitive model of Attention Deficit Hyperactivity Disorder (AD/HD) presents the condition as executive dysfunction (EDF) underpinned by disturbances in the fronto-dorsal striatal circuit and associated dopaminergic branches (e.g. meso-cortical). In contrast, motivationally-based accounts focus on altered reward processes and implicate fronto-ventral striatal reward circuits and those meso-limbic branches that terminate in the ventral striatum especially the nucleus accumbens. One such account, delay aversion (DEL), presents AD/HD as a motivational style-characterised by attempts to escape or avoid delay-arising from fundamental disturbances in these reward centres. While traditionally regarded as competing, EDF and DEL models have recently been presented as complimentary accounts of two psycho-patho-physiological subtypes of AD/HD with different developmental pathways, underpinned by different cortico-striatal circuits and modulated by different branches of the dopamine system. In the current paper we describe the development of this model in more detail. We elaborate on the neuro-circuitry possibly underpinning these two pathways and explore their developmental significance within a neuro-ecological framework.

Experimental Plan for EDF Energy Creep Rabbit Graphite Irradiations- Rev. 2 (replaces Rev. 0 ORNL/TM/2013/49).

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

Burchell, Timothy D

2014-07-01

The experimental results obtained here will assist in the development and validation of future models of irradiation induced creep of graphite by providing the following data: Inert creep stain data from low to lifetime AGR fluence Inert creep-property data (especially CTE) from low to lifetime AGR fluence Effect of oxidation on creep modulus (by indirect comparison with experiment 1 and direct comparison with experiment 3 NB. Experiment 1 and 3 are not covered here) Data to develop a mechanistic understanding, including oAppropriate creep modulus (including pinning and high dose effects on structure) oInvestigation of CTE-creep strain behavior under inert conditionsmore » oInformation on the effect of applied stress/creep strain on crystallite orientation (requires XRD) oEffect of creep strain on micro-porosity (requires tomography & microscopy) This document describes the experimental work planned to meet the requirements of project technical specification [1] and EDF Energy requests for additional Pre-IE work. The PIE work is described in detail in this revision (Section 8 and 9).« less

Peaks Over Threshold (POT): A methodology for automatic threshold estimation using goodness of fit p-value

NASA Astrophysics Data System (ADS)

Solari, Sebastián.; Egüen, Marta; Polo, María. José; Losada, Miguel A.

2017-04-01

Threshold estimation in the Peaks Over Threshold (POT) method and the impact of the estimation method on the calculation of high return period quantiles and their uncertainty (or confidence intervals) are issues that are still unresolved. In the past, methods based on goodness of fit tests and EDF-statistics have yielded satisfactory results, but their use has not yet been systematized. This paper proposes a methodology for automatic threshold estimation, based on the Anderson-Darling EDF-statistic and goodness of fit test. When combined with bootstrapping techniques, this methodology can be used to quantify both the uncertainty of threshold estimation and its impact on the uncertainty of high return period quantiles. This methodology was applied to several simulated series and to four precipitation/river flow data series. The results obtained confirmed its robustness. For the measured series, the estimated thresholds corresponded to those obtained by nonautomatic methods. Moreover, even though the uncertainty of the threshold estimation was high, this did not have a significant effect on the width of the confidence intervals of high return period quantiles.

LLCEDATA and LLCECALC for Windows version 1.0, Volume 1: User`s manual

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

McFadden, J.G.

LLCEDATA and LLCECALC for Windows are user-friendly computer software programs that work together to determine the proper waste designation, handling, and disposition requirements for Long Length Contaminated Equipment (LLCE). LLCEDATA reads from a variety of data bases to produce an equipment data file (EDF) that represents a snapshot of both the LLCE and the tank it originates from. LLCECALC reads the EDF and a gamma assay (AV2) file that is produced by the Flexible Receiver Gamma Energy Analysis System. LLCECALC performs corrections to the AV2 file as it is being read and characterizes the LLCE. Both programs produce a varietymore » of reports, including a characterization report and a status report. The status report documents each action taken by the user, LLCEDATA, and LLCECALC. Documentation for LLCEDATA and LLCECALC for Windows is available in three volumes. Volume 1 is a user`s manual, which is intended as a quick reference for both LLCEDATA and LLCECALC. Volume 2 is a technical manual, and Volume 3 is a software verification and validation document.« less

Guidelines on the use of extracorporeal photopheresis.

PubMed

Knobler, R; Berlin, G; Calzavara-Pinton, P; Greinix, H; Jaksch, P; Laroche, L; Ludvigsson, J; Quaglino, P; Reinisch, W; Scarisbrick, J; Schwarz, T; Wolf, P; Arenberger, P; Assaf, C; Bagot, M; Barr, M; Bohbot, A; Bruckner-Tuderman, L; Dreno, B; Enk, A; French, L; Gniadecki, R; Gollnick, H; Hertl, M; Jantschitsch, C; Jung, A; Just, U; Klemke, C-D; Lippert, U; Luger, T; Papadavid, E; Pehamberger, H; Ranki, A; Stadler, R; Sterry, W; Wolf, I H; Worm, M; Zic, J; Zouboulis, C C; Hillen, U

2014-01-01

After the first investigational study on the use of extracorporeal photopheresis for the treatment of cutaneous T-cell lymphoma was published in 1983 with its subsequent recognition by the FDA for its refractory forms, the technology has shown significant promise in the treatment of other severe and refractory conditions in a multi-disciplinary setting. Among the major studied conditions are graft versus host disease after allogeneic bone marrow transplantation, systemic sclerosis, solid organ transplant rejection and inflammatory bowel disease. In order to provide recognized expert practical guidelines for the use of this technology for all indications the European Dermatology Forum (EDF) proceeded to address these questions in the hands of the recognized experts within and outside the field of dermatology. This was done using the recognized and approved guidelines of EDF for this task. These guidelines provide at present the most comprehensive available expert recommendations for the use of extracorporeal photopheresis based on the available published literature and expert consensus opinion. © 2013 The Authors. Journal of the European Academy of Dermatology and Venereology published by John Wiley & Sons Ltd on behalf of European Academy of Dermatology and Venereology.

Maternal child-feeding practices and dietary inadequacy of 4-year-old children.

PubMed

Durão, Catarina; Andreozzi, Valeska; Oliveira, Andreia; Moreira, Pedro; Guerra, António; Barros, Henrique; Lopes, Carla

2015-09-01

This study aimed to evaluate the association between maternal perceived responsibility and child-feeding practices and dietary inadequacy of 4-year-old children. We studied 4122 mothers and children enrolled in the population-based birth cohort - Generation XXI (Porto, Portugal). Mothers self-completed the Child Feeding Questionnaire and a scale on covert and overt control, and answered to a food frequency questionnaire in face-to-face interviews. Using dietary guidelines for preschool children, adequacy intervals were defined: fruit and vegetables (F&V) 4-7 times/day; dairy 3-5 times/day; meat and eggs 5-10 times/week; fish 2-4 times/week. Inadequacy was considered as below or above these cut-points. For energy-dense micronutrient-poor foods and beverages (EDF), a tolerable limit was defined (<6 times/week). Associations between maternal perceived responsibility and child-feeding practices (restriction, monitoring, pressure to eat, overt and covert control) and children's diet were examined by logistic regression models. After adjustment for maternal BMI, education, and diet, and children's characteristics (sex, BMI z-scores), restriction, monitoring, overt and covert control were associated with 11-18% lower odds of F&V consumption below the interval defined as adequate. Overt control was also associated with 24% higher odds of their consumption above it. Higher perceived responsibility was associated with higher odds of children consuming F&V and dairy above recommendations. Pressure to eat was positively associated with consumption of dairy above the adequate interval. Except for pressure to eat, maternal practices were associated with 14-27% lower odds of inadequate consumption of EDF. In conclusion, children whose mothers had higher levels of covert control, monitoring, and restriction were less likely to consume F&V below recommendations and EDF above tolerable limits. Higher overt control and pressure to eat were associated, respectively, with higher possibility of children consuming F&V and dairy above recommendations. Copyright © 2015 Elsevier Ltd. All rights reserved.

77 FR 61597 - Avalon Wind, LLC; Avalon Wind 2, LLC; Catalina Solar, LLC; Catalina Solar 2, LLC; Pacific Wind...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-10-10

... DEPARTMENT OF ENERGY Federal Energy Regulatory Commission [Docket No. EL12-109-000] Avalon Wind, LLC; Avalon Wind 2, LLC; Catalina Solar, LLC; Catalina Solar 2, LLC; Pacific Wind Lessee, LLC; Pacific Wind 2, LLC; Valentine Solar, LLC; EDF Renewable Development, Inc.; Notice of Petition for Declaratory...

630 kVA high temperature superconducting transformer

NASA Astrophysics Data System (ADS)

Zueger, H.

This document describes the 630 KVA HTS transformer project made by ABB jointly with EDF and ASC. The project started April 1994 and its goal was to manufacture a real scale superconducting distribution transformer and to operate it during one year in the grid of Geneva's utility (SIG). The conclusion highlights the future perspective of HTS transformers.

Creating Educational Foundations in Developing Countries: Knowledge Challenges for the Tertiary Education of Secondary School Teachers in Malawi

ERIC Educational Resources Information Center

Maluwa-Banda, Dixie; MacJessie-Mbewe, Samson

2005-01-01

Teacher education is an essential part of the teacher development process that deals with the art of acquiring knowledge, attitudes, and skills for the teaching profession. This paper discusses the creation of an educational foundations (EDF) knowledge base and the challenges for the tertiary education of secondary school teachers, using the…

Recent advances in rice genome and chromosome structure research by fluorescence in situ hybridization (FISH).

PubMed

Ohmido, Nobuko; Fukui, Kiichi; Kinoshita, Toshiro

2010-01-01

Fluorescence in situ hybridization (FISH) is an effective method for the physical mapping of genes and repetitive DNA sequences on chromosomes. Physical mapping of unique nucleotide sequences on specific rice chromosome regions was performed using a combination of chromosome identification and highly sensitive FISH. Increases in the detection sensitivity of smaller DNA sequences and improvements in spatial resolution have ushered in a new phase in FISH technology. Thus, it is now possible to perform in situ hybridization on somatic chromosomes, pachytene chromosomes, and even on extended DNA fibers (EDFs). Pachytene-FISH allows the integration of genetic linkage maps and quantitative chromosome maps. Visualization methods using FISH can reveal the spatial organization of the centromere, heterochromatin/euchromatin, and the terminal structures of rice chromosomes. Furthermore, EDF-FISH and the DNA combing technique can resolve a spatial distance of 1 kb between adjacent DNA sequences, and the detection of even a 300-bp target is now feasible. The copy numbers of various repetitive sequences and the sizes of various DNA molecules were quantitatively measured using the molecular combing technique. This review describes the significance of these advances in molecular cytology in rice and discusses future applications in plant studies using visualization techniques.

Airborne Lidar Measurements of Atmospheric Pressure Made Using the Oxygen A-Band

NASA Technical Reports Server (NTRS)

Riris, Haris; Rodriquez, Michael D.; Allan, Graham R.; Hasselbrack, William E.; Mao, Jianping; Stephen, Mark A.; Abshire, James B.

2012-01-01

Accurate measurements of greenhouse gas mixing ratios on a global scale are currently needed to gain a better understanding of climate change and its possible impact on our planet. In order to remotely measure greenhouse gas concentrations in the atmosphere with regard to dry air, the air number density in the atmosphere is also needed in deriving the greenhouse gas concentrations. Since oxygen is stable and uniformly mixed in the atmosphere at 20.95%, the measurement of an oxygen absorption in the atmosphere can be used to infer the dry air density and used to calculate the dry air mixing ratio of a greenhouse gas, such as carbon dioxide or methane. OUT technique of measuring Oxygen uses integrated path differential absorption (IPDA) with an Erbium Doped Fiber Amplifier (EDF A) laser system and single photon counting module (SPCM). It measures the absorbance of several on- and off-line wavelengths tuned to an O2 absorption line in the A-band at 764.7 nm. The choice of wavelengths allows us to maximize the pressure sensitivity using the trough between two absorptions in the Oxygen A-band. Our retrieval algorithm uses ancillary meteorological and aircraft altitude information to fit the experimentally obtained lidar O2 line shapes to a model atmosphere and derives the pressure from the profiles of the two lines. We have demonstrated O2 measurements from the ground and from an airborne platform. In this paper we will report on our airborne measurements during our 2011 campaign for the ASCENDS program.

The Goal of Motivation in the Military. Soldier Satisfaction or Soldier Performance

DTIC Science & Technology

1978-06-09

soldier’s (E- 1 through E-,4) perceptions of 18 job-related factors, his/her level of performance and-" FOR" 1473 EDfTON Or I NOV 65 Is OBSOLETE UJCLAS...iv LIST OF FIGURES . . . . . . . . . . . . . . . . . . . . . . . . v CHAPTER 1 . THE PROBLEM AND ITS SETTING . ..... ....... .... 1 INTRODUCTION...81 RECOMKM•DATION .83. , . * 3 SELECTED BIBLIOGRAPHY . . . . . . . . . . .......... . . 84 liii LIST OF TABLES Table Page 1

Validation of the Spanish version of the Edinburgh Feeding Evaluation in Dementia Scale for older people with dementia

PubMed Central

San Alberto Giraldos, Mercedes; López Leiva, Inmaculada; León Campos, Álvaro; Martí García, Celia; García Mayor, Silvia

2018-01-01

Aims To adapt the Edinburgh Feeding Evaluation in Dementia Scale (EdFED) for use in a Spanish-speaking population and to assess its validity and reliability in patients with dementia. Method A cross-sectional study was carried out in two stages: 1. Cross-cultural adaptation (translation, back-translation, review by committee of experts, pilot test and weighting of results); 2. Clinimetric validation comprising interobserver reliability assessment, test-retest reliability and internal consistency. To determine construct validity, confirmatory factorial analysis and principal components analysis were performed by oblique rotations. Criteria validity was analysed using the Pearson correlation (p<0.05) with the BMI, MNA and analytical values of albumin, transferrin, cholesterol, absolute lymphocytes and total proteins. Data collection was carried out for six months in 2016 in nursing homes and Alzheimer’s day centers in the province of Málaga (Spain), at nine centers, with 262 patients (aged over 60 years and presenting feeding difficulties), 20 nurses, 20 professional caregivers and 103 family caregivers. Results A version of EdFED culturally adapted to Spanish was obtained. The sample presented the following characteristics: 76.3% women, mean age 82.3 years (SD: 7.9); MNA 18.73 (SD: 4.44); BMI 23.99 (SD: 4.72); serum albumin 3.79 mg/dl (SD: 0.36). A Cronbach’s alpha of 0.88 was obtained, with an inter-item global correlation of 0.43 and a homogeneity index ranging from 0.42 to 0.73. The exploratory factor analysis reproduced the three-factor model identified by the original authors, explaining 62.32% of the total variance. The criterion validity showed a good inverse correlation with MNA and a moderate one with albumin, total proteins, transferrin and BMI. Discussion The Spanish version of EdFED is reliable and valid for use in elderly people with dementia. The most appropriate for our environment is the three-factor model, which maintains the original factors, with a slight redistribution of the items. PMID:29486002

EAACI/GA(2)LEN/EDF/WAO guideline: management of urticaria.

PubMed

Zuberbier, T; Asero, R; Bindslev-Jensen, C; Walter Canonica, G; Church, M K; Giménez-Arnau, A M; Grattan, C E H; Kapp, A; Maurer, M; Merk, H F; Rogala, B; Saini, S; Sánchez-Borges, M; Schmid-Grendelmeier, P; Schünemann, H; Staubach, P; Vena, G A; Wedi, B

2009-10-01

This guideline, together with its sister guideline on the classification of urticaria (Zuberbier T, Asero R, Bindslev-Jensen C, Canonica GW, Church MK, Giménez-Arnau AM et al. EAACI/GA(2)LEN/EDF/WAO Guideline: definition, classification and diagnosis of urticaria. Allergy 2009;64: 1417-1426), is the result of a consensus reached during a panel discussion at the Third International Consensus Meeting on Urticaria, Urticaria 2008, a joint initiative of the Dermatology Section of the European Academy of Allergology and Clinical Immunology (EAACI), the EU-funded network of excellence, the Global Allergy and Asthma European Network (GA(2)LEN), the European Dermatology Forum (EDF) and the World Allergy Organization (WAO). As members of the panel, the authors had prepared their suggestions regarding management of urticaria before the meeting. The draft of the guideline took into account all available evidence in the literature (including Medline and Embase searches and hand searches of abstracts at international allergy congresses in 2004-2008) and was based on the existing consensus reports of the first and the second symposia in 2000 and 2004. These suggestions were then discussed in detail among the panel members and with the over 200 international specialists of the meeting to achieve a consensus using a simple voting system where appropriate. Urticaria has a profound impact on the quality of life and effective treatment is, therefore, required. The recommended first line treatment is new generation, nonsedating H(1)-antihistamines. If standard dosing is not effective, increasing the dosage up to four-fold is recommended. For patients who do not respond to a four-fold increase in dosage of nonsedating H(1)-antihistamines, it is recommended that second-line therapies should be added to the antihistamine treatment. In the choice of second-line treatment, both their costs and risk/benefit profiles are most important to consider. Corticosteroids are not recommended for long-term treatment due to their unavoidable severe adverse effects. This guideline was acknowledged and accepted by the European Union of Medical Specialists (UEMS).

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

Soubies, B.; Henry, J.Y.; Le Meur, M.

1300 MWe pressurised water reactors (PWRs), like the 1400 MWe reactors, operate with microprocessor-based safety systems. This is particularly the case for the Digital Integrated Protection System (SPIN), which trips the reactor in an emergency and sets in action the safeguard functions. The softwares used in these systems must therefore be highly dependable in the execution of their functions. In the case of SPIN, three players are working at different levels to achieve this goal: the protection system manufacturer, Merlin Gerin; the designer of the nuclear steam supply system, Framatome; the operator of the nuclear power plants, Electricite de Francemore » (EDF), which is also responsible for the safety of its installations. Regulatory licenses are issued by the French safety authority, the Nuclear Installations Safety Directorate (French abbreviation DSIN), subsequent to a successful examination of the technical provisions adopted by the operator. This examination is carried out by the IPSN and the standing group on nuclear reactors. This communication sets out: the methods used by the manufacturer to develop SPIN software for the 1400 MWe PWRs (N4 series); the approach adopted by the IPSN to evaluate the safety software of the protection system for the N4 series of reactors.« less

The EAACI/GA²LEN/EDF/WAO Guideline for the Definition, Classification, Diagnosis and Management of Urticaria. The 2017 Revision and Update.

PubMed

Zuberbier, T; Aberer, W; Asero, R; Abdul Latiff, A H; Baker, D; Ballmer-Weber, B; Bernstein, J A; Bindslev-Jensen, C; Brzoza, Z; Buense Bedrikow, R; Canonica, G W; Church, M K; Craig, T; Danilycheva, I V; Dressler, C; Ensina, L F; Giménez-Arnau, A; Godse, K; Gonçalo, M; Grattan, C; Hebert, J; Hide, M; Kaplan, A; Kapp, A; Katelaris, C H; Kocatürk, E; Kulthanan, K; Larenas-Linnemann, D; Leslie, T A; Magerl, M; Mathelier-Fusade, P; Meshkova, R Y; Metz, M; Nast, A; Nettis, E; Oude-Elberink, H; Rosumeck, S; Saini, S S; Sánchez-Borges, M; Schmid-Grendelmeier, P; Staubach, P; Sussman, G; Toubi, E; Vena, G A; Vestergaard, C; Wedi, B; Werner, R N; Zhao, Z; Maurer, M

2018-01-15

This evidence and consensus-based guideline was developed following the methods recommended by Cochrane and the Grading of Recommendations Assessment, Development and Evaluation (GRADE) working group. The conference was held on December 1st, 2016. It is a joint initiative of the Dermatology Section of the European Academy of Allergology and Clinical Immunology (EAACI), the EU-founded network of excellence, the Global Allergy and Asthma European Network (GA²LEN), the European Dermatology Forum (EDF), and the World Allergy Organization (WAO) with the participation of 48 delegates of 42 national and international societies. This guideline was acknowledged and accepted by the European Union of Medical Specialists (UEMS). Urticaria is a frequent, mast cell-driven disease, presenting with wheals, angioedema, or both. The lifetime prevalence for acute urticaria is approximately 20%. Chronic spontaneous urticaria and other chronic forms of urticaria are disabling, impair quality of life, and affect performance at work and school. This guideline covers the definition and classification of urticaria, taking into account the recent progress in identifying its causes, eliciting factors and pathomechanisms. In addition, it outlines evidence-based diagnostic and therapeutic approaches for the different subtypes of urticaria. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Development of a Mars Airplane Entry, Descent, and Flight Trajectory

NASA Technical Reports Server (NTRS)

Murray, James E.; Tartabini, Paul V.

2001-01-01

An entry, descent, and flight (EDF) trajectory profile for a Mars airplane mission is defined as consisting of the following elements: ballistic entry of an aeroshell; supersonic deployment of a decelerator parachute; subsonic release of a heat shield; release, unfolding, and orientation of an airplane to flight attitude; and execution of a pull up maneuver to achieve trimmed, horizontal flight. Using the Program to Optimize Simulated Trajectories (POST) a trajectory optimization problem was formulated. Model data representative of a specific Mars airplane configuration, current models of the Mars surface topography and atmosphere, and current estimates of the interplanetary trajectory, were incorporated into the analysis. The goal is to develop an EDF trajectory to maximize the surface-relative altitude of the airplane at the end of a pull up maneuver, while subject to the mission design constraints. The trajectory performance was evaluated for three potential mission sites and was found to be site-sensitive. The trajectory performance, examined for sensitivity to a number of design and constraint variables, was found to be most sensitive to airplane mass, aerodynamic performance characteristics, and the pull up Mach constraint. Based on the results of this sensitivity study, an airplane-drag optimized trajectory was developed that showed a significant performance improvement.

Long-distance fiber Bragg grating sensor system with a high optical signal-to-noise ratio based on a tunable fiber ring laser configuration.

PubMed

Rao, Yun-Jiang; Ran, Zeng-Ling; Chen, Rong-Rui

2006-09-15

A novel tunable fiber ring laser configuration with a combination of bidirectional Raman amplification and dual erbium-doped fiber (EDF) amplification is proposed for realizing high optical signal-to-noise ratio (SNR), long-distance, quasi-distributed fiber Bragg grating (FBG) sensing systems with large capacities and low cost. The hybrid Raman-EDF amplification configuration arranged in the ring laser can enhance the optical SNR of FBG sensor signals significantly owing to the good combination of the high gain of the erbium-doped fiber amplifier (EDFA) and the low noise of the Raman amplification. Such a sensing system can support a large number of FBG sensors because of the use of a tunable fiber Fabry-Perot filter located within the ring laser and spatial division multiplexing for expansion of sensor channels. Experimental results show that an excellent optical SNR of approximately 60 dB has been achieved for a 50 km transmission distance with a low Raman pump power of approximately 170 mW at a wavelength of 1455 nm and a low EDFA pump power of approximately 40 mW at a wavelength of 980 nm, which is the highest optical SNR achieved so far for a 50 km long FBG sensor system, to our knowledge.

Vendor advertorial issue, 2004

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

Agnihotri, Newal

The focus of the July-August issue is on vendor advertorials. Major articles/reports in this issue include: A fascinating technology, by Andy White, GE Energy; Exciting times for the nuclear industry, by John Polcyn, AECL Technologies; SG replacement oversight program, by Ram Prabhakar, Palo Verde Nuclear Generating Station; Modifications for improvement, by Herbert Deutschmann, Swiss Federal Nuclear Safety Inspectorate, HSK, Switzerland; and, Human factor approach in engineering, by Laure Quentin, EDF and Didier Niger, UNIPE, France.

EDF's studies and first choices regarding the design of electrical equipment

NASA Technical Reports Server (NTRS)

Paris, Michel; Metzger, Gisele; Pays, Michel; Pasdeloup, Maurice

1988-01-01

In the performance of its studies and in its first choices, Electricite de France has taken into account the three parameters that have been judged essential for its electrical installations: flammability and flame propagation; smoke opacity; and corrosiveness and toxicity of emitted gases. In this research, materials tests have been widely developed in order to insure simple manufacturing controls, and to decrease the costly testing of near to full size models.

LLCEDATA and LLCECALC for Windows version 1.0, Volume 3: Software verification and validation

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

McFadden, J.G.

1998-09-04

LLCEDATA and LLCECALC for Windows are user-friendly computer software programs that work together to determine the proper waste designation, handling, and disposition requirements for Long Length Contaminated Equipment (LLCE). LLCEDATA reads from a variety of data bases to produce an equipment data file(EDF) that represents a snapshot of both the LLCE and the tank from which it originates. LLCECALC reads the EDF and the gamma assay file (AV2) that is produced by the flexible Receiver Gamma Energy Analysis System. LLCECALC performs corrections to the AV2 file as it is being read and characterizes the LLCE. Both programs produce a varietymore » of reports, including a characterization report and a status report. The status report documents each action taken by the user, LLCEDATA, and LLCECALC. Documentation for LLCEDATA and LLCECALC for Windows is available in three volumes. Volume 1 is a user`s manual, which is intended as a quick reference for both LLCEDATA and LLCECALC. Volume 2 is a technical manual, which discusses system limitations and provides recommendations to the LLCE process. Volume 3 documents LLCEDATA and LLCECALC`s verification and validation. Two of the three installation test cases, from Volume 1, are independently confirmed. Data bases used in LLCEDATA are verified and referenced. Both phases of LLCECALC process gamma and characterization, are extensively tested to verify that the methodology and algorithms used are correct.« less

Breast cancer detection using time reversal

NASA Astrophysics Data System (ADS)

Sheikh Sajjadieh, Mohammad Hossein

Breast cancer is the second leading cause of cancer death after lung cancer among women. Mammography and magnetic resonance imaging (MRI) have certain limitations in detecting breast cancer, especially during its early stage of development. A number of studies have shown that microwave breast cancer detection has potential to become a successful clinical complement to the conventional X-ray mammography. Microwave breast imaging is performed by illuminating the breast tissues with an electromagnetic waveform and recording its reflections (backscatters) emanating from variations in the normal breast tissues and tumour cells, if present, using an antenna array. These backscatters, referred to as the overall (tumour and clutter) response, are processed to estimate the tumour response, which is applied as input to array imaging algorithms used to estimate the location of the tumour. Due to changes in the breast profile over time, the commonly utilized background subtraction procedures used to estimate the target (tumour) response in array processing are impractical for breast cancer detection. The thesis proposes a new tumour estimation algorithm based on a combination of the data adaptive filter with the envelope detection filter (DAF/EDF), which collectively do not require a training step. After establishing the superiority of the DAF/EDF based approach, the thesis shows that the time reversal (TR) array imaging algorithms outperform their conventional conterparts in detecting and localizing tumour cells in breast tissues at SNRs ranging from 15 to 30dB.

The EAACI/GA(2) LEN/EDF/WAO Guideline for the definition, classification, diagnosis, and management of urticaria: the 2013 revision and update.

PubMed

Zuberbier, T; Aberer, W; Asero, R; Bindslev-Jensen, C; Brzoza, Z; Canonica, G W; Church, M K; Ensina, L F; Giménez-Arnau, A; Godse, K; Gonçalo, M; Grattan, C; Hebert, J; Hide, M; Kaplan, A; Kapp, A; Abdul Latiff, A H; Mathelier-Fusade, P; Metz, M; Nast, A; Saini, S S; Sánchez-Borges, M; Schmid-Grendelmeier, P; Simons, F E R; Staubach, P; Sussman, G; Toubi, E; Vena, G A; Wedi, B; Zhu, X J; Maurer, M

2014-07-01

This guideline is the result of a systematic literature review using the 'Grading of Recommendations Assessment, Development and Evaluation' (GRADE) methodology and a structured consensus conference held on 28 and 29 November 2012, in Berlin. It is a joint initiative of the Dermatology Section of the European Academy of Allergy and Clinical Immunology (EAACI), the EU-funded network of excellence, the Global Allergy and Asthma European Network (GA(2) LEN), the European Dermatology Forum (EDF), and the World Allergy Organization (WAO) with the participation of delegates of 21 national and international societies. Urticaria is a frequent, mast cell-driven disease, presenting with wheals, angioedema, or both. The life-time prevalence for acute urticaria is approximately 20%. Chronic spontaneous urticaria and other chronic forms of urticaria do not only cause a decrease in quality of life, but also affect performance at work and school and, as such, are members of the group of severe allergic diseases. This guideline covers the definition and classification of urticaria, taking into account the recent progress in identifying its causes, eliciting factors and pathomechanisms. In addition, it outlines evidence-based diagnostic and therapeutic approaches for the different subtypes of urticaria. This guideline was acknowledged and accepted by the European Union of Medical Specialists (UEMS). © 2014 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Two programmed cell death systems in Escherichia coli: an apoptotic-like death is inhibited by the mazEF-mediated death pathway.

PubMed

Erental, Ariel; Sharon, Idith; Engelberg-Kulka, Hanna

2012-01-01

In eukaryotes, the classical form of programmed cell death (PCD) is apoptosis, which has as its specific characteristics DNA fragmentation and membrane depolarization. In Escherichia coli a different PCD system has been reported. It is mediated by the toxin-antitoxin system module mazEF. The E. coli mazEF module is one of the most thoroughly studied toxin-antitoxin systems. mazF encodes a stable toxin, MazF, and mazE encodes a labile antitoxin, MazE, which prevents the lethal effect of MazF. mazEF-mediated cell death is a population phenomenon requiring the quorum-sensing pentapeptide NNWNN designated Extracellular Death Factor (EDF). mazEF is triggered by several stressful conditions, including severe damage to the DNA. Here, using confocal microscopy and FACS analysis, we show that under conditions of severe DNA damage, the triggered mazEF-mediated cell death pathway leads to the inhibition of a second cell death pathway. The latter is an apoptotic-like death (ALD); ALD is mediated by recA and lexA. The mazEF-mediated pathway reduces recA mRNA levels. Based on these results, we offer a molecular model for the maintenance of an altruistic characteristic in cell populations. In our model, the ALD pathway is inhibited by the altruistic EDF-mazEF-mediated death pathway.

Generation of an ultrafast femtosecond soliton fiber laser by carbon nanotube as saturable absorber

NASA Astrophysics Data System (ADS)

Salim, M. A. M.; Ahmad, H.; Harun, S. W.; Bidin, N.; Krishnan, G.

2018-05-01

This paper reports the demonstration of ultrafast fiber laser in a simple erbium-doped fiber (EDF) laser that employed a carbon nanotube (CNT) thin film saturable absorber (SA) to generate a stable soliton pulse. The repetition rate of 10.8 MHz pulse consistently achieved has narrowest pulse width of 640 fs and 1555.78 nm central wavelength for an hour operation in room temperature. This proposed setup has the capability for reliable and stable system features.

Environmental Impact Analysis Process. Final Environmental Impact Statement. Part 2. Proposed High Frequency Active Auroral Research Program.

DTIC Science & Technology

1993-07-01

there are any. The recent set of articles in gcience (1) on the effects of Electromagnetic Fields (EDF) states quite clearly and accurately that we...gone into the explanation of how the HAARP will impact the areas most closely related to the study subject, associated electromagnetic fields and...during break-up each year. page 4-90. Exposure to Humans . This first paragraph is terrible. Concerned citizens will be looking here first to learn if

Ground-state densities from the Rayleigh-Ritz variation principle and from density-functional theory.

PubMed

Kvaal, Simen; Helgaker, Trygve

2015-11-14

The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh-Ritz variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg-Kohn variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground-state energy for a given external potential by minimizing over densities in the Hohenberg-Kohn variation principle, necessary and sufficient conditions on such functionals are established to ensure that the Rayleigh-Ritz ground-state densities and the Hohenberg-Kohn ground-state densities are identical. We apply the results to molecular systems in the Born-Oppenheimer approximation. For any given potential v ∈ L(3/2)(ℝ(3)) + L(∞)(ℝ(3)), we establish a one-to-one correspondence between the mixed ground-state densities of the Rayleigh-Ritz variation principle and the mixed ground-state densities of the Hohenberg-Kohn variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the Rayleigh-Ritz variation principle and the pure ground-state densities obtained using the Hohenberg-Kohn variation principle with the Levy-Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.

Modelling welded material for ultrasonic testing using MINA: Theory and applications

NASA Astrophysics Data System (ADS)

Moysan, J.; Corneloup, G.; Chassignole, B.; Gueudré, C.; Ploix, M. A.

2012-05-01

Austenitic steel multi-pass welds exhibit a heterogeneous and anisotropic structure that causes difficulties in the ultrasonic testing. Increasing the material knowledge is a long term research field for LCND laboratory and EDF Les Renardières in France. A specific model has been developed: the MINA model (Modelling an Isotropy from Notebook of Arc welding). Welded material is described in 2D for flat position arc welding with shielded electrode (SMAW) at a functional scale for UT modeling. The grain growth is the result of three physical phenomena: epitaxial growth, influence of temperature gradient, and competition between the grains. The model uses phenomenological rules to combine these three phenomena. A limited number of parameters is used to make the modelling possible from the information written down in a notebook of arc welding. We present all these principles with 10 years' hindsight. To illustrate the model's use, we present conclusions obtained with two recent applications. In conclusion we give also insights on other research topics around this model : inverse problem using a F.E.M. code simulating the ultrasonic propagation, in position welding, 3D prospects, GTAW.

Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory.

PubMed

Grofe, Adam; Chen, Xin; Liu, Wenjian; Gao, Jiali

2017-10-05

Kohn-Sham density functional theory has been tremendously successful in chemistry and physics. Yet, it is unable to describe the energy degeneracy of spin-multiplet components with any approximate functional. This work features two contributions. (1) We present a multistate density functional theory (MSDFT) to represent spin-multiplet components and to determine multiplet energies. MSDFT is a hybrid approach, taking advantage of both wave function theory and density functional theory. Thus, the wave functions, electron densities and energy density-functionals for ground and excited states and for different components are treated on the same footing. The method is illustrated on valence excitations of atoms and molecules. (2) Importantly, a key result is that for cases in which the high-spin components can be determined separately by Kohn-Sham density functional theory, the transition density functional in MSDFT (which describes electronic coupling) can be defined rigorously. The numerical results may be explored to design and optimize transition density functionals for configuration coupling in multiconfigurational DFT.

DeepSleepNet: A Model for Automatic Sleep Stage Scoring Based on Raw Single-Channel EEG.

PubMed

Supratak, Akara; Dong, Hao; Wu, Chao; Guo, Yike

2017-11-01

This paper proposes a deep learning model, named DeepSleepNet, for automatic sleep stage scoring based on raw single-channel EEG. Most of the existing methods rely on hand-engineered features, which require prior knowledge of sleep analysis. Only a few of them encode the temporal information, such as transition rules, which is important for identifying the next sleep stages, into the extracted features. In the proposed model, we utilize convolutional neural networks to extract time-invariant features, and bidirectional-long short-term memory to learn transition rules among sleep stages automatically from EEG epochs. We implement a two-step training algorithm to train our model efficiently. We evaluated our model using different single-channel EEGs (F4-EOG (left), Fpz-Cz, and Pz-Oz) from two public sleep data sets, that have different properties (e.g., sampling rate) and scoring standards (AASM and R&K). The results showed that our model achieved similar overall accuracy and macro F1-score (MASS: 86.2%-81.7, Sleep-EDF: 82.0%-76.9) compared with the state-of-the-art methods (MASS: 85.9%-80.5, Sleep-EDF: 78.9%-73.7) on both data sets. This demonstrated that, without changing the model architecture and the training algorithm, our model could automatically learn features for sleep stage scoring from different raw single-channel EEGs from different data sets without utilizing any hand-engineered features.

Multiconfiguration Pair-Density Functional Theory.

PubMed

Li Manni, Giovanni; Carlson, Rebecca K; Luo, Sijie; Ma, Dongxia; Olsen, Jeppe; Truhlar, Donald G; Gagliardi, Laura

2014-09-09

We present a new theoretical framework, called Multiconfiguration Pair-Density Functional Theory (MC-PDFT), which combines multiconfigurational wave functions with a generalization of density functional theory (DFT). A multiconfigurational self-consistent-field (MCSCF) wave function with correct spin and space symmetry is used to compute the total electronic density, its gradient, the on-top pair density, and the kinetic and Coulomb contributions to the total electronic energy. We then use a functional of the total density, its gradient, and the on-top pair density to calculate the remaining part of the energy, which we call the on-top-density-functional energy in contrast to the exchange-correlation energy of Kohn-Sham DFT. Because the on-top pair density is an element of the two-particle density matrix, this goes beyond the Hohenberg-Kohn theorem that refers only to the one-particle density. To illustrate the theory, we obtain first approximations to the required new type of density functionals by translating conventional density functionals of the spin densities using a simple prescription, and we perform post-SCF density functional calculations using the total density, density gradient, and on-top pair density from the MCSCF calculations. Double counting of dynamic correlation or exchange does not occur because the MCSCF energy is not used. The theory is illustrated by applications to the bond energies and potential energy curves of H2, N2, F2, CaO, Cr2, and NiCl and the electronic excitation energies of Be, C, N, N(+), O, O(+), Sc(+), Mn, Co, Mo, Ru, N2, HCHO, C4H6, c-C5H6, and pyrazine. The method presented has a computational cost and scaling similar to MCSCF, but a quantitative accuracy, even with the present first approximations to the new types of density functionals, that is comparable to much more expensive multireference perturbation theory methods.

Reformulation of Density Functional Theory for N-Representable Densities and the Resolution of the v-Representability Problem

DOE PAGES

Gonis, A.; Zhang, X. G.; Stocks, G. M.; ...

2015-10-23

Density functional theory for the case of general, N-representable densities is reformulated in terms of density functional derivatives of expectation values of operators evaluated with wave functions leading to a density, making no reference to the concept of potential. The developments provide a complete solution of the v-representability problem by establishing a mathematical procedure that determines whether a density is v-representable and in the case of an affirmative answer determines the potential (within an additive constant) as a derivative with respect to the density of a constrained search functional. It also establishes the existence of an energy functional of themore » density that, for v-representable densities, assumes its minimum value at the density describing the ground state of an interacting many-particle system. The theorems of Hohenberg and Kohn emerge as special cases of the formalism.« less

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

DOE PAGES

Tao, Jianmin; Ye, Lin -Hui; Duan, Yuhua

2017-11-20

The primary goal of Kohn–Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao–Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE), Tao–Perdew–Staroverov–Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree–Fock density yields the exchange and correlation energies in good agreement with the Optimizedmore » Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Lastly, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.« less

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

NASA Astrophysics Data System (ADS)

Tao, Jianmin; Ye, Lin-Hui; Duan, Yuhua

2017-12-01

The primary goal of Kohn-Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao-Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew-Burke-Ernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree-Fock density yields the exchange and correlation energies in good agreement with the Optimized Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Finally, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

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

Tao, Jianmin; Ye, Lin -Hui; Duan, Yuhua

The primary goal of Kohn–Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao–Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE), Tao–Perdew–Staroverov–Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree–Fock density yields the exchange and correlation energies in good agreement with the Optimizedmore » Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Lastly, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.« less

Self-Interaction Error in Density Functional Theory: An Appraisal.

PubMed

Bao, Junwei Lucas; Gagliardi, Laura; Truhlar, Donald G

2018-05-03

Self-interaction error (SIE) is considered to be one of the major sources of error in most approximate exchange-correlation functionals for Kohn-Sham density-functional theory (KS-DFT), and it is large with all local exchange-correlation functionals and with some hybrid functionals. In this work, we consider systems conventionally considered to be dominated by SIE. For these systems, we demonstrate that by using multiconfiguration pair-density functional theory (MC-PDFT), the error of a translated local density-functional approximation is significantly reduced (by a factor of 3) when using an MCSCF density and on-top density, as compared to using KS-DFT with the parent functional; the error in MC-PDFT with local on-top functionals is even lower than the error in some popular KS-DFT hybrid functionals. Density-functional theory, either in MC-PDFT form with local on-top functionals or in KS-DFT form with some functionals having 50% or more nonlocal exchange, has smaller errors for SIE-prone systems than does CASSCF, which has no SIE.

A Modified Cramer-von Mises and Anderson-Darling Test for the Weibull Distribution with Unknown Location and Scale Parameters.

DTIC Science & Technology

1981-12-01

preventing the generation of 16 6 negative location estimators. Because of the invariant pro- perty of the EDF statistics, this transformation will...likelihood. If the parameter estimation method developed by Harter and Moore is used, care must be taken to prevent the location estimators from being...vs A 2 Critical Values, Level-.Ol, n-30 128 , 0 6N m m • w - APPENDIX E Computer Prgrams 129 Program to Calculate the Cramer-von Mises Critical Values

Proceedings of the International Conference on the Performance of Off-Road Vehicles and Machines (8th). Volume 3. Held at Cambridge England, on August 5-11, 1984.

DTIC Science & Technology

1984-08-01

energy-savIng propulsion systems for tracked all- -terrain vehicles with extremely high mobility. Mong many proposed idea, Sthoeof hybrid -electric...propulsion system are dominant. Hybrid -electric propulsion system are hybrids In which at least one of the energy stores, sources or convertors can...Aer’teed b*.of I F~ Po ’edfJr* dema. 1046 Modern newly designed energy-saving hybrid -electric propulsion systems work on tracked all-terrain vehicles are

US Army Research Laboratory Directed Energy Internship Program 2014

DTIC Science & Technology

2015-11-01

7 1400–1800 nm. However, when making EDFs, the solubility of Er in traditional silica ( SiO2 )-based glass is low and the ions that successfully...Thus, either half or all of the energy in a pair of excited ions could be wasted. In traditional SiO2 -based Er-doped glass (Er-SD), Er is co-doped...upconversion, Er-doped SiO2 NPs (Er-NP) are doped into the glass core of a fiber. This process is thought to create a cage of Al and O ions around each Er

Prospective scenarios of nuclear energy evolution over the 21. century

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

Massara, S.; Tetart, P.; Garzenne, C.

2006-07-01

In this paper, different world scenarios of nuclear energy development over the 21. century are analyzed, by means of the EDF fuel cycle simulation code for nuclear scenario studies, TIRELIRE - STRATEGIE. Three nuclear demand scenarios are considered, and the performance of different nuclear strategies in satisfying these scenarios is analyzed and discussed, focusing on natural uranium consumption and industrial requirements related to the nuclear reactors and the associated fuel cycle facilities. Both thermal-spectrum systems (Pressurized Water Reactor and High Temperature Gas-cooled Reactor) and Fast Reactors are investigated. (authors)

Density-functional theory for internal magnetic fields

NASA Astrophysics Data System (ADS)

Tellgren, Erik I.

2018-01-01

A density-functional theory is developed based on the Maxwell-Schrödinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and the total magnetic field, which can equivalently be represented as a physical current density. Hence, the theory can be regarded as a physical current density-functional theory and an alternative to the paramagnetic current density-functional theory due to Vignale and Rasolt. The energy functional has strong enough convexity properties to allow a formulation that generalizes Lieb's convex analysis formulation of standard density-functional theory. Several variational principles as well as a Hohenberg-Kohn-like mapping between potentials and ground-state densities follow from the underlying convex structure. Moreover, the energy functional can be regarded as the result of a standard approximation technique (Moreau-Yosida regularization) applied to the conventional Schrödinger ground-state energy, which imposes limits on the maximum curvature of the energy (with respect to the magnetic field) and enables construction of a (Fréchet) differentiable universal density functional.

Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer.

PubMed

Ghosh, Soumen; Sonnenberger, Andrew L; Hoyer, Chad E; Truhlar, Donald G; Gagliardi, Laura

2015-08-11

The correct description of charge transfer in ground and excited states is very important for molecular interactions, photochemistry, electrochemistry, and charge transport, but it is very challenging for Kohn-Sham (KS) density functional theory (DFT). KS-DFT exchange-correlation functionals without nonlocal exchange fail to describe both ground- and excited-state charge transfer properly. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory with a new type of density functional called an on-top density functional. Here we have used MC-PDFT to study challenging ground- and excited-state charge-transfer processes by using on-top density functionals obtained by translating KS exchange-correlation functionals. For ground-state charge transfer, MC-PDFT performs better than either the PBE exchange-correlation functional or CASPT2 wave function theory. For excited-state charge transfer, MC-PDFT (unlike KS-DFT) shows qualitatively correct behavior at long-range with great improvement in predicted excitation energies.

A note on the accuracy of KS-DFT densities

NASA Astrophysics Data System (ADS)

Ranasinghe, Duminda S.; Perera, Ajith; Bartlett, Rodney J.

2017-11-01

The accuracy of the density of wave function methods and Kohn-Sham (KS) density functionals is studied using moments of the density, ⟨rn ⟩ =∫ ρ (r )rnd τ =∫0∞4 π r2ρ (r ) rnd r ,where n =-1 ,-2,0,1,2 ,and 3 provides information about the short- and long-range behavior of the density. Coupled cluster (CC) singles, doubles, and perturbative triples (CCSD(T)) is considered as the reference density. Three test sets are considered: boron through neon neutral atoms, two and four electron cations, and 3d transition metals. The total density and valence only density are distinguished by dropping appropriate core orbitals. Among density functionals tested, CAMQTP00 and ωB97x show the least deviation for boron through neon neutral atoms. They also show accurate eigenvalues for the HOMO indicating that they should have a more correct long-range behavior for the density. For transition metals, some density functional approximations outperform some wave function methods, suggesting that the KS determinant could be a better starting point for some kinds of correlated calculations. By using generalized many-body perturbation theory (MBPT), the convergence of second-, third-, and fourth-order KS-MBPT for the density is addressed as it converges to the infinite-order coupled cluster result. For the transition metal test set, the deviations in the KS density functional theory methods depend on the amount of exact exchange the functional uses. Functionals with exact exchange close to 25% show smaller deviations from the CCSD(T) density.

High energy Er-doped Q-switched fiber laser with WS2 saturable absorber

NASA Astrophysics Data System (ADS)

Li, Lu; Wang, Yonggang; Wang, Zhen Fu; Wang, Xi; Yang, Guowen

2018-01-01

The report presents a stable Q-switched Er-doped fiber (EDF) laser with WS2-based saturable absorber (SA). The SA is obtained by mixing WS2 dispersion with polyvinyl alcohol (PVA) into polystyrene cells, and then evaporating them to form WS2/PVA film. The modulation depth (MD) of WS2/PVA is 2% and the saturable intensity (Isat) is 27.2 MW/cm2. Employing the WS2/PVA film into EDF laser cavity, stable Q-switched operation is achieved with central wavelength of 1560 nm. The repetition rate can be tuned from 16.15 to 60.88 kHz with increasing pump power from 30 to 320 mW. The single pulse energy increases from 82 to 195 nJ and then decreases down to 156 nJ with increasing pump power from 30 to 320 mW. The pulse width shows the same variation trend. The shortest pulse duration of 2.396 μs and the maximum single pulse energy of 195 nJ are obtained at the pump power of 220 mW. To the best of our knowledge, 195 nJ is the largest single pulse energy at 1.55 μm region with TMDs as Q-switcher. The signal-to-noise ratio (SNR) is measured to be 60 dB at the pump power of 130 mW. The long term stability of working is good too. The experimental results evidently show that the WS2/PVA SA can work as a promising Q-switcher for high power fiber lasers.

Evaluation of the Susceptibility to SCC Initiation of Alloy 690 in Simulated PWR Primary Water

NASA Astrophysics Data System (ADS)

Tsutsumi, Kazuya; Couvant, Thierry

Alloy 690 has been widely used in fabricating components of LWR plants as an alternative material to Alloy 600 which has exhibited a significant susceptibility to PWSCC. However, some authors have reported that Alloy 690 can suffer a significant susceptibility to SCC crack growth when highly cold worked. While most of the recent studies emphasize SCC propagation phase, EDF and its partners are focusing on the material's resistance to SCC initiation. This paper summarizes the current work carried out at EDF MAI on the SCC initiation. By means of constant elongation rate tests (CERTs) and constant displacement tests, experimental investigation of the susceptibility to PWSCC were performed. No SCC was observed on either an extruded bar or on two plates, even after 24%-1D cold rolling, confirming the superior PWSCC resistance of Alloy 690 independent of a amount of intergranular precipitation of carbides, and also revealing that such cold rolling does not necessarily decrease the resistance to SCC. On the other hand, a experimental steam generator tube that has a degraded microstructure due to specific heat-treatment revealed its susceptibility to SCC, probably because of the interactive effect of microstructure with heavy intragranular carbide precipitations and the cold worked superficial layer. This phenomenon is in good agreement with results previously published. In this study, the maximal crack depth slightly increased when DH increased from 5 to 60 cc.kg-1H2O. No significant prior ageing effect on the crack depth was observed, even when ageing was combined with high DH.

Radiation hardening of optical fibers and fiber sensors for space applications: recent advances

NASA Astrophysics Data System (ADS)

Girard, S.; Ouerdane, Y.; Pinsard, E.; Laurent, A.; Ladaci, A.; Robin, T.; Cadier, B.; Mescia, L.; Boukenter, A.

2017-11-01

In these ICSO proceedings, we review recent advances from our group concerning the radiation hardening of optical fiber and fiber-based sensors for space applications and compare their benefits to state-of-the-art results. We focus on the various approaches we developed to enhance the radiation tolerance of two classes of optical fibers doped with rare-earths: the erbium (Er)-doped ones and the ytterbium/erbium (Er/Yb)-doped ones. As a first approach, we work at the component level, optimizing the fiber structure and composition to reduce their intrinsically high radiation sensitivities. For the Erbium-doped fibers, this has been achieved using a new structure for the fiber that is called Hole-Assisted Carbon Coated (HACC) optical fibers whereas for the Er/Ybdoped optical fibers, their hardening was successfully achieved adding to the fiber, the Cerium element, that prevents the formation of the radiation-induced point defects responsible for the radiation induced attenuation in the infrared part of the spectrum. These fibers are used as part of more complex systems like amplifiers (Erbium-doped Fiber Amplifier, EDFA or Yb-EDFA) or source (Erbium-doped Fiber Source, EDFS or Yb- EDFS), we discuss the impact of using radiation-hardened fibers on the system radiation vulnerability and demonstrate the resistance of these systems to radiation constraints associated with today and future space missions. Finally, we will discuss another radiation hardening approach build in our group and based on a hardening-by-system strategy in which the amplifier is optimized during its elaboration for its future mission considering the radiation effects and not in-lab.

Industrial Program of Waste Management - Cigeo Project - 13033

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

Butez, Marc; Bartagnon, Olivier; Gagner, Laurent

2013-07-01

The French Planning Act of 28 June 2006 prescribed that a reversible repository in a deep geological formation be chosen as the reference solution for the long-term management of high-level and intermediate-level long-lived radioactive waste. It also entrusted the responsibility of further studies and design of the repository (named Cigeo) upon the French Radioactive Waste Management Agency (Andra), in order for the review of the creation-license application to start in 2015 and, subject to its approval, the commissioning of the repository to take place in 2025. Andra is responsible for siting, designing, implementing, operating the future geological repository, including operationalmore » and long term safety and waste acceptance. Nuclear operators (Electricite de France (EDF), AREVA NC, and the French Commission in charge of Atomic Energy and Alternative Energies (CEA) are technically and financially responsible for the waste they generate, with no limit in time. They provide Andra, on one hand, with waste packages related input data, and on the other hand with their long term industrial experiences of high and intermediate-level long-lived radwaste management and nuclear operation. Andra, EDF, AREVA and CEA established a cooperation agreement for strengthening their collaborations in these fields. Within this agreement Andra and the nuclear operators have defined an industrial program for waste management. This program includes the waste inventory to be taken into account for the design of the Cigeo project and the structural hypothesis underlying its phased development. It schedules the delivery of the different categories of waste and defines associated flows. (authors)« less

Segmentation Algorithms for Detection of Targets in IR Imagery (Algorithmes de Segmentation pour la Detection de Cibles sur Images IR),

DTIC Science & Technology

1981-01-01

This fact being established, leptokurtic and platykurtic density functions are defined in terms of deviations from the normal density function. Thus...the usual definitions (Ref. 6) are: Leptokurtic - A density function that is peaked, K > 0, [18] and Platykurtic - A density function that is flat, K...has long Deen accepted that a symmetrical platykurtic density function, with K<O, is characterized by a flatter top and more abrupt terminals than the

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.

Comparing ab initio density-functional and wave function theories: the impact of correlation on the electronic density and the role of the correlation potential.

PubMed

Grabowski, Ireneusz; Teale, Andrew M; Śmiga, Szymon; Bartlett, Rodney J

2011-09-21

The framework of ab initio density-functional theory (DFT) has been introduced as a way to provide a seamless connection between the Kohn-Sham (KS) formulation of DFT and wave-function based ab initio approaches [R. J. Bartlett, I. Grabowski, S. Hirata, and S. Ivanov, J. Chem. Phys. 122, 034104 (2005)]. Recently, an analysis of the impact of dynamical correlation effects on the density of the neon atom was presented [K. Jankowski, K. Nowakowski, I. Grabowski, and J. Wasilewski, J. Chem. Phys. 130, 164102 (2009)], contrasting the behaviour for a variety of standard density functionals with that of ab initio approaches based on second-order Møller-Plesset (MP2) and coupled cluster theories at the singles-doubles (CCSD) and singles-doubles perturbative triples [CCSD(T)] levels. In the present work, we consider ab initio density functionals based on second-order many-body perturbation theory and coupled cluster perturbation theory in a similar manner, for a range of small atomic and molecular systems. For comparison, we also consider results obtained from MP2, CCSD, and CCSD(T) calculations. In addition to this density based analysis, we determine the KS correlation potentials corresponding to these densities and compare them with those obtained for a range of ab initio density functionals via the optimized effective potential method. The correlation energies, densities, and potentials calculated using ab initio DFT display a similar systematic behaviour to those derived from electronic densities calculated using ab initio wave function theories. In contrast, typical explicit density functionals for the correlation energy, such as VWN5 and LYP, do not show behaviour consistent with this picture of dynamical correlation, although they may provide some degree of correction for already erroneous explicitly density-dependent exchange-only functionals. The results presented here using orbital dependent ab initio density functionals show that they provide a treatment of exchange and correlation contributions within the KS framework that is more consistent with traditional ab initio wave function based methods.

Local and linear chemical reactivity response functions at finite temperature in density functional theory

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

Franco-Pérez, Marco, E-mail: francopj@mcmaster.ca, E-mail: ayers@mcmaster.ca, E-mail: jlgm@xanum.uam.mx, E-mail: avela@cinvestav.mx; Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, México, D.F. 09340; Ayers, Paul W., E-mail: francopj@mcmaster.ca, E-mail: ayers@mcmaster.ca, E-mail: jlgm@xanum.uam.mx, E-mail: avela@cinvestav.mx

2015-12-28

We explore the local and nonlocal response functions of the grand canonical potential density functional at nonzero temperature. In analogy to the zero-temperature treatment, local (e.g., the average electron density and the local softness) and nonlocal (e.g., the softness kernel) intrinsic response functions are defined as partial derivatives of the grand canonical potential with respect to its thermodynamic variables (i.e., the chemical potential of the electron reservoir and the external potential generated by the atomic nuclei). To define the local and nonlocal response functions of the electron density (e.g., the Fukui function, the linear density response function, and the dualmore » descriptor), we differentiate with respect to the average electron number and the external potential. The well-known mathematical relationships between the intrinsic response functions and the electron-density responses are generalized to nonzero temperature, and we prove that in the zero-temperature limit, our results recover well-known identities from the density functional theory of chemical reactivity. Specific working equations and numerical results are provided for the 3-state ensemble model.« less

Local and linear chemical reactivity response functions at finite temperature in density functional theory.

PubMed

Franco-Pérez, Marco; Ayers, Paul W; Gázquez, José L; Vela, Alberto

2015-12-28

We explore the local and nonlocal response functions of the grand canonical potential density functional at nonzero temperature. In analogy to the zero-temperature treatment, local (e.g., the average electron density and the local softness) and nonlocal (e.g., the softness kernel) intrinsic response functions are defined as partial derivatives of the grand canonical potential with respect to its thermodynamic variables (i.e., the chemical potential of the electron reservoir and the external potential generated by the atomic nuclei). To define the local and nonlocal response functions of the electron density (e.g., the Fukui function, the linear density response function, and the dual descriptor), we differentiate with respect to the average electron number and the external potential. The well-known mathematical relationships between the intrinsic response functions and the electron-density responses are generalized to nonzero temperature, and we prove that in the zero-temperature limit, our results recover well-known identities from the density functional theory of chemical reactivity. Specific working equations and numerical results are provided for the 3-state ensemble model.

Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics.

PubMed

Carlson, Rebecca K; Li Manni, Giovanni; Sonnenberger, Andrew L; Truhlar, Donald G; Gagliardi, Laura

2015-01-13

Kohn-Sham density functional theory, resting on the representation of the electronic density and kinetic energy by a single Slater determinant, has revolutionized chemistry, but for open-shell systems, the Kohn-Sham Slater determinant has the wrong symmetry properties as compared to an accurate wave function. We have recently proposed a theory, called multiconfiguration pair-density functional theory (MC-PDFT), in which the electronic kinetic energy and classical Coulomb energy are calculated from a multiconfiguration wave function with the correct symmetry properties, and the rest of the energy is calculated from a density functional, called the on-top density functional, that depends on the density and the on-top pair density calculated from this wave function. We also proposed a simple way to approximate the on-top density functional by translation of Kohn-Sham exchange-correlation functionals. The method is much less expensive than other post-SCF methods for calculating the dynamical correlation energy starting with a multiconfiguration self-consistent-field wave function as the reference wave function, and initial tests of the theory were quite encouraging. Here, we provide a broader test of the theory by applying it to bond energies of main-group molecules and transition metal complexes, barrier heights and reaction energies for diverse chemical reactions, proton affinities, and the water dimerization energy. Averaged over 56 data points, the mean unsigned error is 3.2 kcal/mol for MC-PDFT, as compared to 6.9 kcal/mol for Kohn-Sham theory with a comparable density functional. MC-PDFT is more accurate on average than complete active space second-order perturbation theory (CASPT2) for main-group small-molecule bond energies, alkyl bond dissociation energies, transition-metal-ligand bond energies, proton affinities, and the water dimerization energy.

A 12 year EDF study of concrete creep under uniaxial and biaxial loading

DOE PAGES

Charpin, Laurent; Le Pape, Yann; Coustabeau, Eric; ...

2017-11-04

This paper presents a 12-year-long creep and shrinkage experimental campaign on cylindrical and prismatic concrete samples under uniaxial and biaxial stress, respectively. The motivation for the study is the need for predicting the delayed strains and the pre-stress loss of concrete containment buildings of nuclear power plants. Two subjects are central in this regard: the creep strain's long-term evolution and the creep Poisson's ratio. A greater understanding of these areas is necessary to ensure reliable predictions of the long-term behavior of the concrete containment buildings.Long-term basic creep appears to evolve as a logarithm function of time in the range ofmore » 3 to 10 years of testing. Similar trends are observed for drying creep, autogenous shrinkage, and drying shrinkage testing, which suggests that all delayed strains obtained using different loading and drying conditions originate from a common mechanism.The creep Poisson's ratio derived from the biaxial tests is approximately constant over time for both the basic and drying creep tests (creep strains corrected by the shrinkage strain).It is also shown that the biaxial non-drying samples undergo a significant increase in Young's modulus after 10 years.« less

A 12 year EDF study of concrete creep under uniaxial and biaxial loading

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

Charpin, Laurent; Le Pape, Yann; Coustabeau, Eric

This paper presents a 12-year-long creep and shrinkage experimental campaign on cylindrical and prismatic concrete samples under uniaxial and biaxial stress, respectively. The motivation for the study is the need for predicting the delayed strains and the pre-stress loss of concrete containment buildings of nuclear power plants. Two subjects are central in this regard: the creep strain's long-term evolution and the creep Poisson's ratio. A greater understanding of these areas is necessary to ensure reliable predictions of the long-term behavior of the concrete containment buildings.Long-term basic creep appears to evolve as a logarithm function of time in the range ofmore » 3 to 10 years of testing. Similar trends are observed for drying creep, autogenous shrinkage, and drying shrinkage testing, which suggests that all delayed strains obtained using different loading and drying conditions originate from a common mechanism.The creep Poisson's ratio derived from the biaxial tests is approximately constant over time for both the basic and drying creep tests (creep strains corrected by the shrinkage strain).It is also shown that the biaxial non-drying samples undergo a significant increase in Young's modulus after 10 years.« less

Magnetic-Field Density-Functional Theory (BDFT): Lessons from the Adiabatic Connection.

PubMed

Reimann, Sarah; Borgoo, Alex; Tellgren, Erik I; Teale, Andrew M; Helgaker, Trygve

2017-09-12

We study the effects of magnetic fields in the context of magnetic field density-functional theory (BDFT), where the energy is a functional of the electron density ρ and the magnetic field B. We show that this approach is a worthwhile alternative to current-density functional theory (CDFT) and may provide a viable route to the study of many magnetic phenomena using density-functional theory (DFT). The relationship between BDFT and CDFT is developed and clarified within the framework of the four-way correspondence of saddle functions and their convex and concave parents in convex analysis. By decomposing the energy into its Kohn-Sham components, we demonstrate that the magnetizability is mainly determined by those energy components that are related to the density. For existing density functional approximations, this implies that, for the magnetizability, improvements of the density will be more beneficial than introducing a magnetic-field dependence in the correlation functional. However, once a good charge density is achieved, we show that high accuracy is likely only obtainable by including magnetic-field dependence. We demonstrate that adiabatic-connection (AC) curves at different field strengths resemble one another closely provided each curve is calculated at the equilibrium geometry of that field strength. In contrast, if all AC curves are calculated at the equilibrium geometry of the field-free system, then the curves change strongly with increasing field strength due to the increasing importance of static correlation. This holds also for density functional approximations, for which we demonstrate that the main error encountered in the presence of a field is already present at zero field strength, indicating that density-functional approximations may be applied to systems in strong fields, without the need to treat additional static correlation.

Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation.

PubMed

Hoyer, Chad E; Ghosh, Soumen; Truhlar, Donald G; Gagliardi, Laura

2016-02-04

A correct description of electronically excited states is critical to the interpretation of visible-ultraviolet spectra, photochemical reactions, and excited-state charge-transfer processes in chemical systems. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory and a new kind of density functional called an on-top density functional. Here, we show that MC-PDFT with a first-generation on-top density functional performs as well as CASPT2 for an organic chemistry database including valence, Rydberg, and charge-transfer excitations. The results are very encouraging for practical applications.

International trade and waste and fuel managment issue, 2006

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

Agnihotri, Newal

The focus of the January-February issue is on international trade and waste and fuel managment. Major articles/reports in this issue include: HLW management in France, by Michel Debes, EDF, France; Breakthroughs from future reactors, by Jacques Bouchard, CEA, France; 'MOX for peace' a reality, by Jean-Pierre Bariteau, AREVA Group, France; Swedish spent fuel and radwaste, by Per H. Grahn and Marie Skogsberg, SKB, Sweden; ENC2005 concluding remarks, by Larry Foulke, 'Nuclear Technology Matters'; Fuel crud formation and behavior, by Charles Turk, Entergy; and, Plant profile: major vote of confidence for NP, by Martti Katka, TVO, Finland.

GEODE An electrical energy supply with high availability

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

Mertz, J.L.; Gerard, M.J.; Girard, J.

1983-10-01

Project GEODE describes an electrical energy supply characterized by its very high availability. It is to be used in the PTT (French Telephone Company) telephone exchanges and is targeted for an unavailability of better than 10/sup -6/. In order to achieve this performance Merlin Gerin has adopted: a double bus bar architecture, remote controlled electrical equipment, a motor-generator set specifically designed for this project, and computer assisted surveillance. The authors present the overall reliability calculations for this project along with that for energy sources. The E.d.F (French Utility Company) network and the Motor-Generators.

The definition, diagnostic testing, and management of chronic inducible urticarias - The EAACI/GA(2) LEN/EDF/UNEV consensus recommendations 2016 update and revision.

PubMed

Magerl, M; Altrichter, S; Borzova, E; Giménez-Arnau, A; Grattan, C E H; Lawlor, F; Mathelier-Fusade, P; Meshkova, R Y; Zuberbier, T; Metz, M; Maurer, M

2016-06-01

These recommendations for the definition, diagnosis and management of chronic inducible urticaria (CIndU) extend, revise and update our previous consensus report on physical urticarias and cholinergic urticaria (Allergy, 2009). The aim of these recommendations is to improve the diagnosis and management of patients with CIndU. Our recommendations acknowledge the latest changes in our understanding of CIndU, and the available therapeutic options, as well as the development of novel diagnostic tools. © 2016 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Dynamic rating curve assessment in hydrometric stations and calculation of the associated uncertainties : Quality and monitoring indicators

NASA Astrophysics Data System (ADS)

Morlot, Thomas; Perret, Christian; Favre, Anne-Catherine

2013-04-01

Whether we talk about safety reasons, energy production or regulation, water resources management is one of EDF's (French hydropower company) main concerns. To meet these needs, since the fifties EDF-DTG operates a hydrometric network that includes more than 350 hydrometric stations. The data collected allow real time monitoring of rivers (hydro meteorological forecasts at points of interests), as well as hydrological studies and the sizing of structures. Ensuring the quality of stream flow data is a priority. A rating curve is an indirect method of estimating the discharge in rivers based on water level measurements. The value of discharge obtained thanks to the rating curve is not entirely accurate due to the constant changes of the river bed morphology, to the precision of the gaugings (direct and punctual discharge measurements) and to the quality of the tracing. As time goes on, the uncertainty of the estimated discharge from a rating curve « gets older » and increases: therefore the final level of uncertainty remains particularly difficult to assess. Moreover, the current EDF capacity to produce a rating curve is not suited to the frequency of change of the stage-discharge relationship. The actual method does not take into consideration the variation of the flow conditions and the modifications of the river bed which occur due to natural processes such as erosion, sedimentation and seasonal vegetation growth. In order to get the most accurate stream flow data and to improve their reliability, this study undertakes an original « dynamic» method to compute rating curves based on historical gaugings from a hydrometric station. A curve is computed for each new gauging and a model of uncertainty is adjusted for each of them. The model of uncertainty takes into account the inaccuracies in the measurement of the water height, the quality of the tracing, the uncertainty of the gaugings and the aging of the confidence intervals calculated with a variographic analysis. These rating curves enable to provide values of stream flow taking into account the variability of flow conditions, while providing a model of uncertainties resulting from the aging of the rating curves. By taking into account the variability of the flow conditions and the life of the hydrometric station, this original dynamic method can answer important questions in the field of hydrometry such as « How many gaugings a year have to be made so as to produce stream flow data with an average uncertainty of X% ? » and « When and in which range of water flow do we have to realize those gaugings ? ». KEY WORDS : Uncertainty, Rating curve, Hydrometric station, Gauging, Variogram, Stream Flow

Comparison of ensemble post-processing approaches, based on empirical and dynamical error modelisation of rainfall-runoff model forecasts

NASA Astrophysics Data System (ADS)

Chardon, J.; Mathevet, T.; Le Lay, M.; Gailhard, J.

2012-04-01

In the context of a national energy company (EDF : Electricité de France), hydro-meteorological forecasts are necessary to ensure safety and security of installations, meet environmental standards and improve water ressources management and decision making. Hydrological ensemble forecasts allow a better representation of meteorological and hydrological forecasts uncertainties and improve human expertise of hydrological forecasts, which is essential to synthesize available informations, coming from different meteorological and hydrological models and human experience. An operational hydrological ensemble forecasting chain has been developed at EDF since 2008 and is being used since 2010 on more than 30 watersheds in France. This ensemble forecasting chain is characterized ensemble pre-processing (rainfall and temperature) and post-processing (streamflow), where a large human expertise is solicited. The aim of this paper is to compare 2 hydrological ensemble post-processing methods developed at EDF in order improve ensemble forecasts reliability (similar to Monatanari &Brath, 2004; Schaefli et al., 2007). The aim of the post-processing methods is to dress hydrological ensemble forecasts with hydrological model uncertainties, based on perfect forecasts. The first method (called empirical approach) is based on a statistical modelisation of empirical error of perfect forecasts, by streamflow sub-samples of quantile class and lead-time. The second method (called dynamical approach) is based on streamflow sub-samples of quantile class and streamflow variation, and lead-time. On a set of 20 watersheds used for operational forecasts, results show that both approaches are necessary to ensure a good post-processing of hydrological ensemble, allowing a good improvement of reliability, skill and sharpness of ensemble forecasts. The comparison of the empirical and dynamical approaches shows the limits of the empirical approach which is not able to take into account hydrological dynamic and processes, i. e. sample heterogeneity. For a same streamflow range corresponds different processes such as rising limbs or recession, where uncertainties are different. The dynamical approach improves reliability, skills and sharpness of forecasts and globally reduces confidence intervals width. When compared in details, the dynamical approach allows a noticeable reduction of confidence intervals during recessions where uncertainty is relatively lower and a slight increase of confidence intervals during rising limbs or snowmelt where uncertainty is greater. The dynamic approach, validated by forecaster's experience that considered the empirical approach not discriminative enough, improved forecaster's confidence and communication of uncertainties. Montanari, A. and Brath, A., (2004). A stochastic approach for assessing the uncertainty of rainfall-runoff simulations. Water Resources Research, 40, W01106, doi:10.1029/2003WR002540. Schaefli, B., Balin Talamba, D. and Musy, A., (2007). Quantifying hydrological modeling errors through a mixture of normal distributions. Journal of Hydrology, 332, 303-315.

On the use of the noncentral chi-square density function for the distribution of helicopter spectral estimates

NASA Technical Reports Server (NTRS)

Garber, Donald P.

1993-01-01

A probability density function for the variability of ensemble averaged spectral estimates from helicopter acoustic signals in Gaussian background noise was evaluated. Numerical methods for calculating the density function and for determining confidence limits were explored. Density functions were predicted for both synthesized and experimental data and compared with observed spectral estimate variability.

Stretched hydrogen molecule from a constrained-search density-functional perspective

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

Valone, Steven M; Levy, Mel

2009-01-01

Constrained-search density functional theory gives valuable insights into the fundamentals of density functional theory. It provides exact results and bounds on the ground- and excited-state density functionals. An important advantage of the theory is that it gives guidance in the construction of functionals. Here they engage constrained search theory to explore issues associated with the functional behavior of 'stretched bonds' in molecular hydrogen. A constrained search is performed with familiar valence bond wavefunctions ordinarily used to describe molecular hydrogen. The effective, one-electron hamiltonian is computed and compared to the corresponding uncorrelated, Hartree-Fock effective hamiltonian. Analysis of the functional suggests themore » need to construct different functionals for the same density and to allow a competition among these functions. As a result the correlation energy functional is composed explicitly of energy gaps from the different functionals.« less

Active Space Dependence in Multiconfiguration Pair-Density Functional Theory.

PubMed

Sharma, Prachi; Truhlar, Donald G; Gagliardi, Laura

2018-02-13

In multiconfiguration pair-density functional theory (MC-PDFT), multiconfiguration self-consistent-field calculations and on-top density functionals are combined to describe both static and dynamic correlation. Here, we investigate how the MC-PDFT total energy and its components depend on the active space choice in the case of the H 2 and N 2 molecules. The active space dependence of the on-top pair density, the total density, the ratio of on-top pair density to half the square of the electron density, and the satisfaction of the virial theorem are also explored. We find that the density and on-top pair density do not change significantly with changes in the active space. However, the on-top ratio does change significantly with respect to active space change, and this affects the on-top energy. This study provides a foundation for designing on-top density functionals and automatizing the active space choice in MC-PDFT.

Multicomponent density functional theory embedding formulation.

PubMed

Culpitt, Tanner; Brorsen, Kurt R; Pak, Michael V; Hammes-Schiffer, Sharon

2016-07-28

Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density is separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF(-) molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.

Multicomponent density functional theory embedding formulation

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

Culpitt, Tanner; Brorsen, Kurt R.; Pak, Michael V.

Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density ismore » separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF{sup −} molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.« less

Combining Density Functional Theory and Green's Function Theory: Range-Separated, Nonlocal, Dynamic, and Orbital-Dependent Hybrid Functional.

PubMed

Kananenka, Alexei A; Zgid, Dominika

2017-11-14

We present a rigorous framework which combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short- and long-range components. Short-range contribution to the total energy and exchange-correlation potential is provided by a density functional approximation, while the long-range contribution is calculated using an explicit many-body Green's function method. Such a hybrid results in a nonlocal, dynamic, and orbital-dependent exchange-correlation functional of a single-particle Green's function. In particular, we present a range-separated hybrid functional called srSVWN5-lrGF2 which combines the local-density approximation and the second-order Green's function theory. We illustrate that similarly to density functional approximations, the new functional is weakly basis-set dependent. Furthermore, it offers an improved description of the short-range dynamic correlation. The many-body contribution to the functional mitigates the many-electron self-interaction error present in many density functional approximations and provides a better description of molecular properties. Additionally, we illustrate that the new functional can be used to scale down the self-energy and, therefore, introduce an additional sparsity to the self-energy matrix that in the future can be exploited in calculations for large molecules or periodic systems.

Using LIDAR and UAV-derived point clouds to evaluate surface roughness in a gravel-bed braided river (Vénéon river, French Alps)

NASA Astrophysics Data System (ADS)

Vázquez Tarrío, Daniel; Borgniet, Laurent; Recking, Alain; Liebault, Frédéric; Vivier, Marie

2016-04-01

The present research is focused on the Vénéon river at Plan du Lac (Massif des Ecrins, France), an alpine braided gravel bed stream with a glacio-nival hydrological regime. It drains a catchment area of 316 km2. The present research is focused in a 2.5 km braided reach placed immediately upstream of a small hydropower dam. An airbone LIDAR survey was accomplished in October, 2014 by EDF (the company managing the small hydropower dam), and data coming from this LIDAR survey were available for the present research. Point density of the LIDAR-derived 3D-point cloud was between 20-50 points/m2, with a vertical precision of 2-3 cm over flat surfaces. Moreover, between April and Juin, 2015, we carried out a photogrammetrical campaign based in aerial images taken with an UAV-drone. The UAV-derived point-cloud has a point density of 200-300 points/m2, and a vertical precision over flat control surfaces comparable to that of the LIDAR point cloud (2-3 cm). Simultaneously to the UAV campaign, we took several Wolman samples with the aim of characterizing the grain size distribution of bed sediment. Wolman samples were taken following a geomorphological criterion (unit bars, head/tail of compound bars). Furthermore, some of the Wolman samples were repeated with the aim of defining the uncertainty of our sampling protocol. LIDAR and UAV-derived point clouds were treated in order to check whether both point-clouds were correctly co-aligned. After that, we estimated bed roughness using the detrended standard deviation of heights, in a 40-cm window. For all this data treatment we used CloudCompare. Then, we measured the distribution of roughness in the same geomorphological units where we took the Wolman samples, and we compared with the grain size distributions measured in the field: differences between UAV-point cloud roughness distributions and measured-grain size distribution (~1-2 cm) are in the same order of magnitude of the differences found between the repeated Wolman samples (~0.5-1.5 cm). Differences with LIDAR-derived roughness distributions are only slightly higher, which could be due to the lower point density of the LIDAR point clouds.

Exact conditions on the temperature dependence of density functionals

DOE PAGES

Burke, K.; Smith, J. C.; Grabowski, P. E.; ...

2016-05-15

Universal exact conditions guided the construction of most ground-state density functional approximations in use today. Here, we derive the relation between the entropy and Mermin free energy density functionals for thermal density functional theory. Both the entropy and sum of kinetic and electron-electron repulsion functionals are shown to be monotonically increasing with temperature, while the Mermin functional is concave downwards. Analogous relations are found for both exchange and correlation. The importance of these conditions is illustrated in two extremes: the Hubbard dimer and the uniform gas.

Long-range corrected density functional through the density matrix expansion based semilocal exchange hole.

PubMed

Patra, Bikash; Jana, Subrata; Samal, Prasanjit

2018-03-28

The exchange hole, which is one of the principal constituents of the density functional formalism, can be used to design accurate range-separated hybrid functionals in association with appropriate correlation. In this regard, the exchange hole derived from the density matrix expansion has gained attention due to its fulfillment of some of the desired exact constraints. Thus, the new long-range corrected density functional proposed here combines the meta generalized gradient approximation level exchange functional designed from the density matrix expansion based exchange hole coupled with the ab initio Hartree-Fock exchange through the range separation of the Coulomb interaction operator using the standard error function technique. Then, in association with the Lee-Yang-Parr correlation functional, the assessment and benchmarking of the above newly constructed range-separated functional with various well-known test sets shows its reasonable performance for a broad range of molecular properties, such as thermochemistry, non-covalent interaction and barrier heights of the chemical reactions.

Beyond Kohn-Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory.

PubMed

Gao, Jiali; Grofe, Adam; Ren, Haisheng; Bao, Peng

2016-12-15

A multistate density functional theory (MSDFT) is presented in which the energies and densities for the ground and excited states are treated on the same footing using multiconfigurational approaches. The method can be applied to systems with strong correlation and to correctly describe the dimensionality of the conical intersections between strongly coupled dissociative potential energy surfaces. A dynamic-then-static framework for treating electron correlation is developed to first incorporate dynamic correlation into contracted state functions through block-localized Kohn-Sham density functional theory (KSDFT), followed by diagonalization of the effective Hamiltonian to include static correlation. MSDFT can be regarded as a hybrid of wave function and density functional theory. The method is built on and makes use of the current approximate density functional developed in KSDFT, yet it retains its computational efficiency to treat strongly correlated systems that are problematic for KSDFT but too large for accurate WFT. The results presented in this work show that MSDFT can be applied to photochemical processes involving conical intersections.

Total variation based image deconvolution for extended depth-of-field microscopy images

NASA Astrophysics Data System (ADS)

Hausser, F.; Beckers, I.; Gierlak, M.; Kahraman, O.

2015-03-01

One approach for a detailed understanding of dynamical cellular processes during drug delivery is the use of functionalized biocompatible nanoparticles and fluorescent markers. An appropriate imaging system has to detect these moving particles so as whole cell volumes in real time with high lateral resolution in a range of a few 100 nm. In a previous study Extended depth-of-field microscopy (EDF-microscopy) has been applied to fluorescent beads and tradiscantia stamen hair cells and the concept of real-time imaging has been proved in different microscopic modes. In principle a phase retardation system like a programmable space light modulator or a static waveplate is incorporated in the light path and modulates the wavefront of light. Hence the focal ellipsoid is smeared out and images seem to be blurred in a first step. An image restoration by deconvolution using the known point-spread-function (PSF) of the optical system is necessary to achieve sharp microscopic images of an extended depth-of-field. This work is focused on the investigation and optimization of deconvolution algorithms to solve this restoration problem satisfactorily. This inverse problem is challenging due to presence of Poisson distributed noise and Gaussian noise, and since the PSF used for deconvolution exactly fits in just one plane within the object. We use non-linear Total Variation based image restoration techniques, where different types of noise can be treated properly. Various algorithms are evaluated for artificially generated 3D images as well as for fluorescence measurements of BPAE cells.

On extending Kohn-Sham density functionals to systems with fractional number of electrons.

PubMed

Li, Chen; Lu, Jianfeng; Yang, Weitao

2017-06-07

We analyze four ways of formulating the Kohn-Sham (KS) density functionals with a fractional number of electrons, through extending the constrained search space from the Kohn-Sham and the generalized Kohn-Sham (GKS) non-interacting v-representable density domain for integer systems to four different sets of densities for fractional systems. In particular, these density sets are (I) ensemble interacting N-representable densities, (II) ensemble non-interacting N-representable densities, (III) non-interacting densities by the Janak construction, and (IV) non-interacting densities whose composing orbitals satisfy the Aufbau occupation principle. By proving the equivalence of the underlying first order reduced density matrices associated with these densities, we show that sets (I), (II), and (III) are equivalent, and all reduce to the Janak construction. Moreover, for functionals with the ensemble v-representable assumption at the minimizer, (III) reduces to (IV) and thus justifies the previous use of the Aufbau protocol within the (G)KS framework in the study of the ground state of fractional electron systems, as defined in the grand canonical ensemble at zero temperature. By further analyzing the Aufbau solution for different density functional approximations (DFAs) in the (G)KS scheme, we rigorously prove that there can be one and only one fractional occupation for the Hartree Fock functional, while there can be multiple fractional occupations for general DFAs in the presence of degeneracy. This has been confirmed by numerical calculations using the local density approximation as a representative of general DFAs. This work thus clarifies important issues on density functional theory calculations for fractional electron systems.

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.

Universal functions of nuclear proximity potential for Skyrme nucleus-nucleus interaction in a semiclassical approach

NASA Astrophysics Data System (ADS)

Gupta, Raj K.; Singh, Dalip; Kumar, Raj; Greiner, Walter

2009-07-01

The universal function of the nuclear proximity potential is obtained for the Skyrme nucleus-nucleus interaction in the semiclassical extended Thomas-Fermi (ETF) approach. This is obtained as a sum of the spin-orbit-density-independent and spin-orbit-density-dependent parts of the Hamiltonian density, since the two terms behave differently, the spin-orbit-density-independent part mainly attractive and the spin-orbit-density-dependent part mainly repulsive. The semiclassical expansions of kinetic energy density and spin-orbit density are allowed up to second order, and the two-parameter Fermi density, with its parameters fitted to experiments, is used for the nuclear density. The universal functions or the resulting nuclear proximity potential reproduce the 'exact' Skyrme nucleus-nucleus interaction potential in the semiclassical approach, within less than ~1 MeV of difference, both at the maximum attraction and in the surface region. An application of the resulting interaction potential to fusion excitation functions shows clearly that the parameterized universal functions of nuclear proximity potential substitute completely the 'exact' potential in the Skyrme energy density formalism based on the semiclassical ETF method, including also the modifications of interaction barriers at sub-barrier energies in terms of modifying the constants of the universal functions.

Double-hybrid density-functional theory with meta-generalized-gradient approximations

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

Souvi, Sidi M. O., E-mail: sidi.souvi@irsn.fr; Sharkas, Kamal; Toulouse, Julien, E-mail: julien.toulouse@upmc.fr

2014-02-28

We extend the previously proposed one-parameter double-hybrid density-functional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to meta-generalized-gradient-approximation (meta-GGA) exchange-correlation density functionals. We construct several variants of one-parameter double-hybrid approximations using the Tao-Perdew-Staroverov-Scuseria (TPSS) meta-GGA functional and test them on test sets of atomization energies and reaction barrier heights. The most accurate variant uses the uniform coordinate scaling of the density and of the kinetic energy density in the correlation functional, and improves over both standard Kohn-Sham TPSS and second-order Møller-Plesset calculations.

Ultra-high performance liquid chromatography tandem mass spectrometric method for the determination of tamoxifen, N-desmethyltamoxifen, 4-hydroxytamoxifen and endoxifen in dried blood spots--development, validation and clinical application during breast cancer adjuvant therapy.

PubMed

Antunes, Marina Venzon; Raymundo, Suziane; de Oliveira, Vanessa; Staudt, Dilana Elisabeth; Gössling, Gustavo; Peteffi, Giovana Piva; Biazús, Jorge Villanova; Cavalheiro, José Antônio; Tre-Hardy, Marie; Capron, Arnaud; Haufroid, Vincent; Wallemacq, Pierre; Schwartsmann, Gilberto; Linden, Rafael

2015-01-01

A LC-MSMS method for the simultaneous determination of tamoxifen, N-desmethyltamoxifen, 4-hydroxytamoxifen and endoxifen in dried blood spots samples was developed and validated. The method employs an ultrasound-assisted liquid extraction and a reversed phase separation in an Acquity(®) C18 column (150×2.1 mm, 1.7 µm). Mobile phase was a mixture of formic acid 0.1% (v/v) pH 2.7 and acetonitrile (gradient from 60:40 to 50:50, v/v). Total analytical run time was 8 min. Precision assays showed CV % lower than 10.75% and accuracy in the range 94.5 to 110.3%. Mean analytes recoveries from DBS ranged from 40% to 92%. The method was successfully applied to 91 paired clinical DBS and plasma samples. Dried blood spots concentrations were highly correlated to plasma, with rs>0.83 (P<0.01). Median estimated plasma concentrations after hematocrit and partition factor adjustment were: TAM 123.3 ng mL(-1); NDT 267.9 ng mL(-1), EDF 10.0 ng mL(-1) and HTF 1.3 ng mL(-1,) representing in average 98 to 104% of the actually measured concentrations. The DBS method was able to identify 96% of patients with plasma EDF concentrations below the clinical threshold related to better prognosis (5.9 ng mL(-1)). The procedure has adequate analytical performance and can be an efficient tool to optimize adjuvant breast cancer treatment, especially in resource limited settings. Copyright © 2014 Elsevier B.V. All rights reserved.

ADS Model in the TIRELIRE-STRATEGIE Fuel Cycle Simulation Code Application to Minor Actinides Transmutation Studies

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

Garzenne, Claude; Massara, Simone; Tetart, Philippe

2006-07-01

Accelerator Driven Systems offer the advantage, thanks to the core sub-criticality, to burn highly radioactive elements such as americium and curium in a dedicated stratum, and then to avoid polluting with these elements the main part of the nuclear fleet, which is optimized for electricity production. This paper presents firstly the ADS model implemented in the fuel cycle simulation code TIRELIRE-STRATEGIE that we developed at EDF R and D Division for nuclear power scenario studies. Then we show and comment the results of TIRELIRE-STRATEGIE calculation of a transition scenario between the current French nuclear fleet, and a fast reactor fleetmore » entirely deployed towards the end of the 21. century, consistently with the EDF prospective view, with 3 options for the minor actinides management:1) vitrified with fission products to be sent to the final disposal; 2) extracted together with plutonium from the spent fuel to be transmuted in Generation IV fast reactors; 3) eventually extracted separately from plutonium to be incinerated in a ADSs double stratum. The comparison of nuclear fuel cycle material fluxes and inventories between these options shows that ADSs are not more efficient than critical fast reactors for reducing the high level waste radio-toxicity; that minor actinides inventory and fluxes in the fuel cycle are more than twice as high in case of a double ADSs stratum than in case of minor actinides transmutation in Generation IV FBRs; and that about fourteen 400 MWth ADS are necessary to incinerate minor actinides issued from a 60 GWe Generation IV fast reactor fleet, corresponding to the current French nuclear fleet installed power. (authors)« less

Hybrid Imaging for Extended Depth of Field Microscopy

NASA Astrophysics Data System (ADS)

Zahreddine, Ramzi Nicholas

An inverse relationship exists in optical systems between the depth of field (DOF) and the minimum resolvable feature size. This trade-off is especially detrimental in high numerical aperture microscopy systems where resolution is pushed to the diffraction limit resulting in a DOF on the order of 500 nm. Many biological structures and processes of interest span over micron scales resulting in significant blurring during imaging. This thesis explores a two-step computational imaging technique known as hybrid imaging to create extended DOF (EDF) microscopy systems with minimal sacrifice in resolution. In the first step a mask is inserted at the pupil plane of the microscope to create a focus invariant system over 10 times the traditional DOF, albeit with reduced contrast. In the second step the contrast is restored via deconvolution. Several EDF pupil masks from the literature are quantitatively compared in the context of biological microscopy. From this analysis a new mask is proposed, the incoherently partitioned pupil with binary phase modulation (IPP-BPM), that combines the most advantageous properties from the literature. Total variation regularized deconvolution models are derived for the various noise conditions and detectors commonly used in biological microscopy. State of the art algorithms for efficiently solving the deconvolution problem are analyzed for speed, accuracy, and ease of use. The IPP-BPM mask is compared with the literature and shown to have the highest signal-to-noise ratio and lowest mean square error post-processing. A prototype of the IPP-BPM mask is fabricated using a combination of 3D femtosecond glass etching and standard lithography techniques. The mask is compared against theory and demonstrated in biological imaging applications.

The force distribution probability function for simple fluids by density functional theory.

PubMed

Rickayzen, G; Heyes, D M

2013-02-28

Classical density functional theory (DFT) is used to derive a formula for the probability density distribution function, P(F), and probability distribution function, W(F), for simple fluids, where F is the net force on a particle. The final formula for P(F) ∝ exp(-AF(2)), where A depends on the fluid density, the temperature, and the Fourier transform of the pair potential. The form of the DFT theory used is only applicable to bounded potential fluids. When combined with the hypernetted chain closure of the Ornstein-Zernike equation, the DFT theory for W(F) agrees with molecular dynamics computer simulations for the Gaussian and bounded soft sphere at high density. The Gaussian form for P(F) is still accurate at lower densities (but not too low density) for the two potentials, but with a smaller value for the constant, A, than that predicted by the DFT theory.

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.

Trivial constraints on orbital-free kinetic energy density functionals

NASA Astrophysics Data System (ADS)

Luo, Kai; Trickey, S. B.

2018-03-01

Approximate kinetic energy density functionals (KEDFs) are central to orbital-free density functional theory. Limitations on the spatial derivative dependencies of KEDFs have been claimed from differential virial theorems. We identify a central defect in the argument: the relationships are not true for an arbitrary density but hold only for the minimizing density and corresponding chemical potential. Contrary to the claims therefore, the relationships are not constraints and provide no independent information about the spatial derivative dependencies of approximate KEDFs. A simple argument also shows that validity for arbitrary v-representable densities is not restored by appeal to the density-potential bijection.

Ensemble density variational methods with self- and ghost-interaction-corrected functionals

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

Pastorczak, Ewa; Pernal, Katarzyna, E-mail: pernalk@gmail.com

2014-05-14

Ensemble density functional theory (DFT) offers a way of predicting excited-states energies of atomic and molecular systems without referring to a density response function. Despite a significant theoretical work, practical applications of the proposed approximations have been scarce and they do not allow for a fair judgement of the potential usefulness of ensemble DFT with available functionals. In the paper, we investigate two forms of ensemble density functionals formulated within ensemble DFT framework: the Gross, Oliveira, and Kohn (GOK) functional proposed by Gross et al. [Phys. Rev. A 37, 2809 (1988)] alongside the orbital-dependent eDFT form of the functional introducedmore » by Nagy [J. Phys. B 34, 2363 (2001)] (the acronym eDFT proposed in analogy to eHF – ensemble Hartree-Fock method). Local and semi-local ground-state density functionals are employed in both approaches. Approximate ensemble density functionals contain not only spurious self-interaction but also the so-called ghost-interaction which has no counterpart in the ground-state DFT. We propose how to correct the GOK functional for both kinds of interactions in approximations that go beyond the exact-exchange functional. Numerical applications lead to a conclusion that functionals free of the ghost-interaction by construction, i.e., eDFT, yield much more reliable results than approximate self- and ghost-interaction-corrected GOK functional. Additionally, local density functional corrected for self-interaction employed in the eDFT framework yields excitations energies of the accuracy comparable to that of the uncorrected semi-local eDFT functional.« less

Extension of many-body theory and approximate density functionals to fractional charges and fractional spins.

PubMed

Yang, Weitao; Mori-Sánchez, Paula; Cohen, Aron J

2013-09-14

The exact conditions for density functionals and density matrix functionals in terms of fractional charges and fractional spins are known, and their violation in commonly used functionals has been shown to be the root of many major failures in practical applications. However, approximate functionals are designed for physical systems with integer charges and spins, not in terms of the fractional variables. Here we develop a general framework for extending approximate density functionals and many-electron theory to fractional-charge and fractional-spin systems. Our development allows for the fractional extension of any approximate theory that is a functional of G(0), the one-electron Green's function of the non-interacting reference system. The extension to fractional charge and fractional spin systems is based on the ensemble average of the basic variable, G(0). We demonstrate the fractional extension for the following theories: (1) any explicit functional of the one-electron density, such as the local density approximation and generalized gradient approximations; (2) any explicit functional of the one-electron density matrix of the non-interacting reference system, such as the exact exchange functional (or Hartree-Fock theory) and hybrid functionals; (3) many-body perturbation theory; and (4) random-phase approximations. A general rule for such an extension has also been derived through scaling the orbitals and should be useful for functionals where the link to the Green's function is not obvious. The development thus enables the examination of approximate theories against known exact conditions on the fractional variables and the analysis of their failures in chemical and physical applications in terms of violations of exact conditions of the energy functionals. The present work should facilitate the calculation of chemical potentials and fundamental bandgaps with approximate functionals and many-electron theories through the energy derivatives with respect to the fractional charge. It should play an important role in developing accurate approximate density functionals and many-body theory.

Density-functional theory of spherical electric double layers and zeta potentials of colloidal particles in restricted-primitive-model electrolyte solutions.

PubMed

Yu, Yang-Xin; Wu, Jianzhong; Gao, Guang-Hua

2004-04-15

A density-functional theory is proposed to describe the density profiles of small ions around an isolated colloidal particle in the framework of the restricted primitive model where the small ions have uniform size and the solvent is represented by a dielectric continuum. The excess Helmholtz energy functional is derived from a modified fundamental measure theory for the hard-sphere repulsion and a quadratic functional Taylor expansion for the electrostatic interactions. The theoretical predictions are in good agreement with the results from Monte Carlo simulations and from previous investigations using integral-equation theory for the ionic density profiles and the zeta potentials of spherical particles at a variety of solution conditions. Like the integral-equation approaches, the density-functional theory is able to capture the oscillatory density profiles of small ions and the charge inversion (overcharging) phenomena for particles with elevated charge density. In particular, our density-functional theory predicts the formation of a second counterion layer near the surface of highly charged spherical particle. Conversely, the nonlinear Poisson-Boltzmann theory and its variations are unable to represent the oscillatory behavior of small ion distributions and charge inversion. Finally, our density-functional theory predicts charge inversion even in a 1:1 electrolyte solution as long as the salt concentration is sufficiently high. (c) 2004 American Institute of Physics.

Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals.

PubMed

Śmiga, Szymon; Fabiano, Eduardo; Laricchia, Savio; Constantin, Lucian A; Della Sala, Fabio

2015-04-21

We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded molecular systems. Meta-GGA functionals depend on the Kohn-Sham kinetic energy density (KED), which is not known as an explicit functional of the density. Therefore, they cannot be directly applied in subsystem DFT calculations. We propose a Laplacian-level approximation to the KED which overcomes this limitation and provides a simple and accurate way to apply meta-GGA exchange-correlation functionals in subsystem DFT calculations. The so obtained density and energy errors, with respect to the corresponding supermolecular calculations, are comparable with conventional approaches, depending almost exclusively on the approximations in the non-additive kinetic embedding term. An embedding energy error decomposition explains the accuracy of our method.

Locality of correlation in density functional theory.

PubMed

Burke, Kieron; Cancio, Antonio; Gould, Tim; Pittalis, Stefano

2016-08-07

The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi (TF) approximation in the non-relativistic semiclassical (or large-Z) limit for all matter, i.e., the kinetic energy becomes local. Exchange also becomes local in this limit. Numerical data on the correlation energy of atoms support the conjecture that this is also true for correlation, but much less relevant to atoms. We illustrate how expansions around a large particle number are equivalent to local density approximations and their strong relevance to density functional approximations. Analyzing highly accurate atomic correlation energies, we show that EC → -AC ZlnZ + BCZ as Z → ∞, where Z is the atomic number, AC is known, and we estimate BC to be about 37 mhartree. The local density approximation yields AC exactly, but a very incorrect value for BC, showing that the local approximation is less relevant for the correlation alone. This limit is a benchmark for the non-empirical construction of density functional approximations. We conjecture that, beyond atoms, the leading correction to the local density approximation in the large-Z limit generally takes this form, but with BC a functional of the TF density for the system. The implications for the construction of approximate density functionals are discussed.

Phosphorus allotropes: Stability of black versus red phosphorus re-examined by means of the van der Waals inclusive density functional method

NASA Astrophysics Data System (ADS)

Aykol, Muratahan; Doak, Jeff W.; Wolverton, C.

2017-06-01

We evaluate the energetic stabilities of white, red, and black allotropes of phosphorus using density functional theory (DFT) and hybrid functional methods, van der Waals (vdW) corrections (DFT+vdW and hybrid+vdW), vdW density functionals, and random phase approximation (RPA). We find that stability of black phosphorus over red-V (i.e., the violet form) is not ubiquitous among these methods, and the calculated enthalpies for the reaction phosphorus (red-V)→phosphorus (black) are scattered between -20 and 40 meV/atom. With local density and generalized gradient approximations, and hybrid functionals, mean absolute errors (MAEs) in densities of P allotropes relative to experiments are found to be around 10%-25%, whereas with vdW-inclusive methods, MAEs in densities drop below ˜5 %. While the inconsistency among the density functional methods could not shed light on the stability puzzle of black versus red phosphorus, comparison of their accuracy in predicting densities and the supplementary RPA results on relative stabilities indicate that opposite to the common belief, black and red phosphorus are almost degenerate, or the red-V (violet) form of phosphorus might even be the ground state.

Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals [On the Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals

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

Mardirossian, Narbe; Ruiz Pestana, Luis; Womack, James C.

The VV10 and rVV10 nonlocal correlation functionals are consistently implemented and assessed, with the goal of determining if the rVV10 nonlocal correlation functional can replace the VV10 nonlocal correlation functional in the recently developed B97M-V density functional, to give the B97M-rV density functional. Along the way, four density functionals are simultaneously tested: VV10, rVV10, B97M-V, and B97M-rV. An initial assessment is carried out across the S22 data set, and the short-range damping variable, b, is varied for all four density functionals in order to determine the sensitivity of the functionals to the empirical parameter. The results of this test indicatemore » that a value of b = 6 (fortuitously the same as that in B97M-V) is suitable for B97M-rV. The functionals are then compared across an extensive database of interaction energies, and it is demonstrated that B97M-rV either matches or outperforms B97M-V for all of the tests considered. Finally, the optimization of b across the S22 data set is extended to two range-separated hybrid density functionals, ωB97X-V and ωB97M-V, and a value of b = 6.2 is recommended for both ωB97X-rV and ωB97M-rV.« less

Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals [On the Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals

DOE PAGES

Mardirossian, Narbe; Ruiz Pestana, Luis; Womack, James C.; ...

2016-12-06

The VV10 and rVV10 nonlocal correlation functionals are consistently implemented and assessed, with the goal of determining if the rVV10 nonlocal correlation functional can replace the VV10 nonlocal correlation functional in the recently developed B97M-V density functional, to give the B97M-rV density functional. Along the way, four density functionals are simultaneously tested: VV10, rVV10, B97M-V, and B97M-rV. An initial assessment is carried out across the S22 data set, and the short-range damping variable, b, is varied for all four density functionals in order to determine the sensitivity of the functionals to the empirical parameter. The results of this test indicatemore » that a value of b = 6 (fortuitously the same as that in B97M-V) is suitable for B97M-rV. The functionals are then compared across an extensive database of interaction energies, and it is demonstrated that B97M-rV either matches or outperforms B97M-V for all of the tests considered. Finally, the optimization of b across the S22 data set is extended to two range-separated hybrid density functionals, ωB97X-V and ωB97M-V, and a value of b = 6.2 is recommended for both ωB97X-rV and ωB97M-rV.« less

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

Density Functionals of Chemical Bonding

PubMed Central

Putz, Mihai V.

2008-01-01

The behavior of electrons in general many-electronic systems throughout the density functionals of energy is reviewed. The basic physico-chemical concepts of density functional theory are employed to highlight the energy role in chemical structure while its extended influence in electronic localization function helps in chemical bonding understanding. In this context the energy functionals accompanied by electronic localization functions may provide a comprehensive description of the global-local levels electronic structures in general and of chemical bonds in special. Becke-Edgecombe and author’s Markovian electronic localization functions are discussed at atomic, molecular and solid state levels. Then, the analytical survey of the main workable kinetic, exchange, and correlation density functionals within local and gradient density approximations is undertaken. The hierarchy of various energy functionals is formulated by employing both the parabolic and statistical correlation degree of them with the electronegativity and chemical hardness indices by means of quantitative structure-property relationship (QSPR) analysis for basic atomic and molecular systems. PMID:19325846

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.

Metric learning for automatic sleep stage classification.

PubMed

Phan, Huy; Do, Quan; Do, The-Luan; Vu, Duc-Lung

2013-01-01

We introduce in this paper a metric learning approach for automatic sleep stage classification based on single-channel EEG data. We show that learning a global metric from training data instead of using the default Euclidean metric, the k-nearest neighbor classification rule outperforms state-of-the-art methods on Sleep-EDF dataset with various classification settings. The overall accuracy for Awake/Sleep and 4-class classification setting are 98.32% and 94.49% respectively. Furthermore, the superior accuracy is achieved by performing classification on a low-dimensional feature space derived from time and frequency domains and without the need for artifact removal as a preprocessing step.

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.

Statistics of primordial density perturbations from discrete seed masses

NASA Technical Reports Server (NTRS)

Scherrer, Robert J.; Bertschinger, Edmund

1991-01-01

The statistics of density perturbations for general distributions of seed masses with arbitrary matter accretion is examined. Formal expressions for the power spectrum, the N-point correlation functions, and the density distribution function are derived. These results are applied to the case of uncorrelated seed masses, and power spectra are derived for accretion of both hot and cold dark matter plus baryons. The reduced moments (cumulants) of the density distribution are computed and used to obtain a series expansion for the density distribution function. Analytic results are obtained for the density distribution function in the case of a distribution of seed masses with a spherical top-hat accretion pattern. More generally, the formalism makes it possible to give a complete characterization of the statistical properties of any random field generated from a discrete linear superposition of kernels. In particular, the results can be applied to density fields derived by smoothing a discrete set of points with a window function.

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.

Work-function calculations for a symmetrical total-charge-density profile at the metallic surface

NASA Astrophysics Data System (ADS)

Wojciechowski, K. F.; Sobańska-Nowotnik, M.

1983-07-01

It is shown that, if the total-charge-density profile nT(x) at the surface of jellium satisfies the Budd-Vannimenus constraint and also is a symmetrical function of x, relative to the ordinate axis, then the work-function variation versus the Wigner-Seitz radius rs does not depend on the form of nT(x). Also the simple linear-density profile is used to calculate the work function by application of the variational principle for the energy, including the first and second density-gradient corrections to the kinetic energy and the first gradient correction to the exchange and correlation energy. The results for the work function are in good agreement with the polycrystalline values for low-density metals.

Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method

NASA Astrophysics Data System (ADS)

Oyama, Takuro; Ikabata, Yasuhiro; Seino, Junji; Nakai, Hiromi

2017-07-01

This Letter proposes a density functional treatment based on the two-component relativistic scheme at the infinite-order Douglas-Kroll-Hess (IODKH) level. The exchange-correlation energy and potential are calculated using the electron density based on the picture-change corrected density operator transformed by the IODKH method. Numerical assessments indicated that the picture-change uncorrected density functional terms generate significant errors, on the order of hartree for heavy atoms. The present scheme was found to reproduce the energetics in the four-component treatment with high accuracy.

Restoring the consistency with the contact density theorem of a classical density functional theory of ions at a planar electrical double layer.

PubMed

Gillespie, Dirk

2014-11-01

Classical density functional theory (DFT) of fluids is a fast and efficient theory to compute the structure of the electrical double layer in the primitive model of ions where ions are modeled as charged, hard spheres in a background dielectric. While the hard-core repulsive component of this ion-ion interaction can be accurately computed using well-established DFTs, the electrostatic component is less accurate. Moreover, many electrostatic functionals fail to satisfy a basic theorem, the contact density theorem, that relates the bulk pressure, surface charge, and ion densities at their distances of closest approach for ions in equilibrium at a smooth, hard, planar wall. One popular electrostatic functional that fails to satisfy the contact density theorem is a perturbation approach developed by Kierlik and Rosinberg [Phys. Rev. A 44, 5025 (1991)PLRAAN1050-294710.1103/PhysRevA.44.5025] and Rosenfeld [J. Chem. Phys. 98, 8126 (1993)JCPSA60021-960610.1063/1.464569], where the full free-energy functional is Taylor-expanded around a bulk (homogeneous) reference fluid. Here, it is shown that this functional fails to satisfy the contact density theorem because it also fails to satisfy the known low-density limit. When the functional is corrected to satisfy this limit, a corrected bulk pressure is derived and it is shown that with this pressure both the contact density theorem and the Gibbs adsorption theorem are satisfied.

Density functional with full exact exchange, balanced nonlocality of correlations, and constraint satisfaction

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

Tao, Jianmin; Perdew, John P; Staroverov, Viktor N

2008-01-01

We construct a nonlocal density functional approximation with full exact exchange, while preserving the constraint-satisfaction approach and justified error cancellations of simpler semilocal functionals. This is achieved by interpolating between different approximations suitable for two extreme regions of the electron density. In a 'normal' region, the exact exchange-correlation hole density around an electron is semilocal because its spatial range is reduced by correlation and because it integrates over a narrow range to -1. These regions are well described by popular semilocal approximations (many of which have been constructed nonempirically), because of proper accuracy for a slowly-varying density or because ofmore » error cancellation between exchange and correlation. 'Abnormal' regions, where non locality is unveiled, include those in which exchange can dominate correlation (one-electron, nonuniform high-density, and rapidly-varying limits), and those open subsystems of fluctuating electron number over which the exact exchange-correlation hole integrates to a value greater than -1. Regions between these extremes are described by a hybrid functional mixing exact and semi local exchange energy densities locally (i.e., with a mixing fraction that is a function of position r and a functional of the density). Because our mixing fraction tends to 1 in the high-density limit, we employ full exact exchange according to the rigorous definition of the exchange component of any exchange-correlation energy functional. Use of full exact exchange permits the satisfaction of many exact constraints, but the nonlocality of exchange also requires balanced nonlocality of correlation. We find that this nonlocality can demand at least five empirical parameters (corresponding roughly to the four kinds of abnormal regions). Our local hybrid functional is perhaps the first accurate size-consistent density functional with full exact exchange. It satisfies other known exact constraints, including exactness for all one-electron densities, and provides an excellent, fit 1.0 the 223 molecular enthalpies of formation of the G3/99 set and the 42 reaction barrier heights of the BH42/03 set, improving both (but especially the latter) over most semilocal functionals and global hybrids. Exact constraints, physical insights, and paradigm examples hopefully suppress 'overfitting'.« less

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.

Exact density functional theory for ideal polymer fluids with nearest neighbor bonding constraints.

PubMed

Woodward, Clifford E; Forsman, Jan

2008-08-07

We present a new density functional theory of ideal polymer fluids, assuming nearest-neighbor bonding constraints. The free energy functional is expressed in terms of end site densities of chain segments and thus has a simpler mathematical structure than previously used expressions using multipoint distributions. This work is based on a formalism proposed by Tripathi and Chapman [Phys. Rev. Lett. 94, 087801 (2005)]. Those authors obtain an approximate free energy functional for ideal polymers in terms of monomer site densities. Calculations on both repulsive and attractive surfaces show that their theory is reasonably accurate in some cases, but does differ significantly from the exact result for longer polymers with attractive surfaces. We suggest that segment end site densities, rather than monomer site densities, are the preferred choice of "site functions" for expressing the free energy functional of polymer fluids. We illustrate the application of our theory to derive an expression for the free energy of an ideal fluid of infinitely long polymers.

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

Constantin, Lucian A.; Fabiano, Eduardo; Della Sala, Fabio

We introduce a novel non-local ingredient for the construction of exchange density functionals: the reduced Hartree parameter, which is invariant under the uniform scaling of the density and represents the exact exchange enhancement factor for one- and two-electron systems. The reduced Hartree parameter is used together with the conventional meta-generalized gradient approximation (meta-GGA) semilocal ingredients (i.e., the electron density, its gradient, and the kinetic energy density) to construct a new generation exchange functional, termed u-meta-GGA. This u-meta-GGA functional is exact for the exchange of any one- and two-electron systems, is size-consistent and non-empirical, satisfies the uniform density scaling relation, andmore » recovers the modified gradient expansion derived from the semiclassical atom theory. For atoms, ions, jellium spheres, and molecules, it shows a good accuracy, being often better than meta-GGA exchange functionals. Our construction validates the use of the reduced Hartree ingredient in exchange-correlation functional development, opening the way to an additional rung in the Jacob’s ladder classification of non-empirical density functionals.« less

Microscopically based energy density functionals for nuclei using the density matrix expansion: Implementation and pre-optimization

NASA Astrophysics Data System (ADS)

Stoitsov, M.; Kortelainen, M.; Bogner, S. K.; Duguet, T.; Furnstahl, R. J.; Gebremariam, B.; Schunck, N.

2010-11-01

In a recent series of articles, Gebremariam, Bogner, and Duguet derived a microscopically based nuclear energy density functional by applying the density matrix expansion (DME) to the Hartree-Fock energy obtained from chiral effective field theory two- and three-nucleon interactions. Owing to the structure of the chiral interactions, each coupling in the DME functional is given as the sum of a coupling constant arising from zero-range contact interactions and a coupling function of the density arising from the finite-range pion exchanges. Because the contact contributions have essentially the same structure as those entering empirical Skyrme functionals, a microscopically guided Skyrme phenomenology has been suggested in which the contact terms in the DME functional are released for optimization to finite-density observables to capture short-range correlation energy contributions from beyond Hartree-Fock. The present article is the first attempt to assess the ability of the newly suggested DME functional, which has a much richer set of density dependencies than traditional Skyrme functionals, to generate sensible and stable results for nuclear applications. The results of the first proof-of-principle calculations are given, and numerous practical issues related to the implementation of the new functional in existing Skyrme codes are discussed. Using a restricted singular value decomposition optimization procedure, it is found that the new DME functional gives numerically stable results and exhibits a small but systematic reduction of our test χ2 function compared to standard Skyrme functionals, thus justifying its suitability for future global optimizations and large-scale calculations.

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.

Basis convergence of range-separated density-functional theory.

PubMed

Franck, Odile; Mussard, Bastien; Luppi, Eleonora; Toulouse, Julien

2015-02-21

Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. We study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N2, and H2O) with cardinal number X of the Dunning basis sets cc - p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.

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).

Locality of correlation in density functional theory

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

Burke, Kieron; Cancio, Antonio; Gould, Tim

The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi (TF) approximation in the non-relativistic semiclassical (or large-Z) limit for all matter, i.e., the kinetic energy becomes local. Exchange also becomes local in this limit. Numerical data on the correlation energy of atoms support the conjecture that this is also true for correlation, but much less relevant to atoms. We illustrate how expansions around a large particle number are equivalent to local density approximations and their strong relevance to density functional approximations. Analyzing highly accurate atomic correlation energies, we show that E{sub C} → −A{sub C} ZlnZ +more » B{sub C}Z as Z → ∞, where Z is the atomic number, A{sub C} is known, and we estimate B{sub C} to be about 37 mhartree. The local density approximation yields A{sub C} exactly, but a very incorrect value for B{sub C}, showing that the local approximation is less relevant for the correlation alone. This limit is a benchmark for the non-empirical construction of density functional approximations. We conjecture that, beyond atoms, the leading correction to the local density approximation in the large-Z limit generally takes this form, but with B{sub C} a functional of the TF density for the system. The implications for the construction of approximate density functionals are discussed.« less

Multiconfiguration Pair-Density Functional Theory Is Free From Delocalization Error.

PubMed

Bao, Junwei Lucas; Wang, Ying; He, Xiao; Gagliardi, Laura; Truhlar, Donald G

2017-11-16

Delocalization error has been singled out by Yang and co-workers as the dominant error in Kohn-Sham density functional theory (KS-DFT) with conventional approximate functionals. In this Letter, by computing the vertical first ionization energy for well separated He clusters, we show that multiconfiguration pair-density functional theory (MC-PDFT) is free from delocalization error. To put MC-PDFT in perspective, we also compare it with some Kohn-Sham density functionals, including both traditional and modern functionals. Whereas large delocalization errors are almost universal in KS-DFT (the only exception being the very recent corrected functionals of Yang and co-workers), delocalization error is removed by MC-PDFT, which bodes well for its future as a step forward from KS-DFT.

Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices

DOE PAGES

Hubertus J. J. van Dam

2016-04-27

Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of noninteracting particles, is the workhorse of the theory. The particular form of the Kohn-Sham wave function admits only idempotent one-electron density matrices whereas wave functions of correlated electrons in post-Hartree-Fock methods invariably have fractional occupation numbers. Here we show that by generalizing the orbital concept and introducing a suitable dot product as well as a probability density, a noninteracting system can be chosen that can represent the one-electron density matrix of any system, even one with fractionalmore » occupation numbers. This fictitious system ensures that the exact electron density is accessible within density functional theory. It can also serve as the basis for reduced density matrix functional theory. Moreover, to aid the analysis of the results the orbitals may be assigned energies from a mean-field Hamiltonian. This produces energy levels that are akin to Hartree-Fock orbital energies such that conventional analyses based on Koopmans' theorem are available. Lastly, this system is convenient in formalisms that depend on creation and annihilation operators as they are trivially applied to single-determinant wave functions.« less

Microscopically based energy density functionals for nuclei using the density matrix expansion. II. Full optimization and validation

NASA Astrophysics Data System (ADS)

Navarro Pérez, R.; Schunck, N.; Dyhdalo, A.; Furnstahl, R. J.; Bogner, S. K.

2018-05-01

Background: Energy density functional methods provide a generic framework to compute properties of atomic nuclei starting from models of nuclear potentials and the rules of quantum mechanics. Until now, the overwhelming majority of functionals have been constructed either from empirical nuclear potentials such as the Skyrme or Gogny forces, or from systematic gradient-like expansions in the spirit of the density functional theory for atoms. Purpose: We seek to obtain a usable form of the nuclear energy density functional that is rooted in the modern theory of nuclear forces. We thus consider a functional obtained from the density matrix expansion of local nuclear potentials from chiral effective field theory. We propose a parametrization of this functional carefully calibrated and validated on selected ground-state properties that is suitable for large-scale calculations of nuclear properties. Methods: Our energy functional comprises two main components. The first component is a non-local functional of the density and corresponds to the direct part (Hartree term) of the expectation value of local chiral potentials on a Slater determinant. Contributions to the mean field and the energy of this term are computed by expanding the spatial, finite-range components of the chiral potential onto Gaussian functions. The second component is a local functional of the density and is obtained by applying the density matrix expansion to the exchange part (Fock term) of the expectation value of the local chiral potential. We apply the UNEDF2 optimization protocol to determine the coupling constants of this energy functional. Results: We obtain a set of microscopically constrained functionals for local chiral potentials from leading order up to next-to-next-to-leading order with and without three-body forces and contributions from Δ excitations. These functionals are validated on the calculation of nuclear and neutron matter, nuclear mass tables, single-particle shell structure in closed-shell nuclei, and the fission barrier of 240Pu. Quantitatively, they perform noticeably better than the more phenomenological Skyrme functionals. Conclusions: The inclusion of higher-order terms in the chiral perturbation expansion seems to produce a systematic improvement in predicting nuclear binding energies while the impact on other observables is not really significant. This result is especially promising since all the fits have been performed at the single-reference level of the energy density functional approach, where important collective correlations such as center-of-mass correction, rotational correction, or zero-point vibrational energies have not been taken into account yet.

Statistical Analyses for Probabilistic Assessments of the Reactor Pressure Vessel Structural Integrity: Building a Master Curve on an Extract of the 'Euro' Fracture Toughness Dataset, Controlling Statistical Uncertainty for Both Mono-Temperature and multi-temperature tests

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

Josse, Florent; Lefebvre, Yannick; Todeschini, Patrick

2006-07-01

Assessing the structural integrity of a nuclear Reactor Pressure Vessel (RPV) subjected to pressurized-thermal-shock (PTS) transients is extremely important to safety. In addition to conventional deterministic calculations to confirm RPV integrity, Electricite de France (EDF) carries out probabilistic analyses. Probabilistic analyses are interesting because some key variables, albeit conventionally taken at conservative values, can be modeled more accurately through statistical variability. One variable which significantly affects RPV structural integrity assessment is cleavage fracture initiation toughness. The reference fracture toughness method currently in use at EDF is the RCCM and ASME Code lower-bound K{sub IC} based on the indexing parameter RT{submore » NDT}. However, in order to quantify the toughness scatter for probabilistic analyses, the master curve method is being analyzed at present. Furthermore, the master curve method is a direct means of evaluating fracture toughness based on K{sub JC} data. In the framework of the master curve investigation undertaken by EDF, this article deals with the following two statistical items: building a master curve from an extract of a fracture toughness dataset (from the European project 'Unified Reference Fracture Toughness Design curves for RPV Steels') and controlling statistical uncertainty for both mono-temperature and multi-temperature tests. Concerning the first point, master curve temperature dependence is empirical in nature. To determine the 'original' master curve, Wallin postulated that a unified description of fracture toughness temperature dependence for ferritic steels is possible, and used a large number of data corresponding to nuclear-grade pressure vessel steels and welds. Our working hypothesis is that some ferritic steels may behave in slightly different ways. Therefore we focused exclusively on the basic french reactor vessel metal of types A508 Class 3 and A 533 grade B Class 1, taking the sampling level and direction into account as well as the test specimen type. As for the second point, the emphasis is placed on the uncertainties in applying the master curve approach. For a toughness dataset based on different specimens of a single product, application of the master curve methodology requires the statistical estimation of one parameter: the reference temperature T{sub 0}. Because of the limited number of specimens, estimation of this temperature is uncertain. The ASTM standard provides a rough evaluation of this statistical uncertainty through an approximate confidence interval. In this paper, a thorough study is carried out to build more meaningful confidence intervals (for both mono-temperature and multi-temperature tests). These results ensure better control over uncertainty, and allow rigorous analysis of the impact of its influencing factors: the number of specimens and the temperatures at which they have been tested. (authors)« less

Chooz A, First Pressurized Water Reactor to be Dismantled in France - 13445

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

Boucau, Joseph; Mirabella, C.; Nilsson, Lennart

2013-07-01

Nine commercial nuclear power plants have been permanently shut down in France to date, of which the Chooz A plant underwent an extensive decommissioning and dismantling program. Chooz Nuclear Power Station is located in the municipality of Chooz, Ardennes region, in the northeast part of France. Chooz B1 and B2 are 1,500 megawatt electric (MWe) pressurized water reactors (PWRs) currently in operation. Chooz A, a 305 MWe PWR implanted in two caves within a hill, began operations in 1967 and closed in 1991, and will now become the first PWR in France to be fully dismantled. EDF CIDEN (Engineering Centermore » for Dismantling and Environment) has awarded Westinghouse a contract for the dismantling of its Chooz A reactor vessel (RV). The project began in January 2010. Westinghouse is leading the project in a consortium with Nuvia France. The project scope includes overall project management, conditioning of the reactor vessel (RV) head, RV and RV internals segmentation, reactor nozzle cutting for lifting the RV out of the pit and seal it afterwards, dismantling of the RV thermal insulation, ALARA (As Low As Reasonably Achievable) forecast to ensure acceptable doses for the personnel, complementary vacuum cleaner to catch the chips during the segmentation work, needs and facilities, waste characterization and packaging, civil work modifications, licensing documentation. The RV and RV internals will be segmented based on the mechanical cutting technology that Westinghouse applied successfully for more than 13 years. The segmentation activities cover the cutting and packaging plan, tooling design and qualification, personnel training and site implementation. Since Chooz A is located inside two caves, the project will involve waste transportation from the reactor cave through long galleries to the waste buffer area. The project will end after the entire dismantling work is completed, and the waste storage is outside the caves and ready to be shipped either to the ANDRA (French National Radioactive Waste Management Agency) waste disposal facilities - (for low-level waste [LLW] and very low-level waste [VLLW], which are considered short lived) - or to the EDF Interim Storage Facility planned to be built on another site - (for low- and intermediate-level waste [LILW], which is considered long lived). The project has started with a detailed conceptual study that determines the step-by-step approach for dismantling the reactor and eventually supplying the packed containers ready for final disposal. All technical reports must be verified and approved by EDF and the French Nuclear Safety Authority before receiving the authorization to start the site work. The detailed conceptual study has been completed to date and equipment design and manufacturing is ongoing. This paper will present the conceptual design of the reactor internals segmentation and packaging process that will be implemented at Chooz A, including the planning, methodology, equipment, waste management, and packaging strategy. (authors)« less

Influence of the volume and density functions within geometric models for estimating trunk inertial parameters.

PubMed

Wicke, Jason; Dumas, Genevieve A

2010-02-01

The geometric method combines a volume and a density function to estimate body segment parameters and has the best opportunity for developing the most accurate models. In the trunk, there are many different tissues that greatly differ in density (e.g., bone versus lung). Thus, the density function for the trunk must be particularly sensitive to capture this diversity, such that accurate inertial estimates are possible. Three different models were used to test this hypothesis by estimating trunk inertial parameters of 25 female and 24 male college-aged participants. The outcome of this study indicates that the inertial estimates for the upper and lower trunk are most sensitive to the volume function and not very sensitive to the density function. Although it appears that the uniform density function has a greater influence on inertial estimates in the lower trunk region than in the upper trunk region, this is likely due to the (overestimated) density value used. When geometric models are used to estimate body segment parameters, care must be taken in choosing a model that can accurately estimate segment volumes. Researchers wanting to develop accurate geometric models should focus on the volume function, especially in unique populations (e.g., pregnant or obese individuals).

Using rank-order geostatistics for spatial interpolation of highly skewed data in a heavy-metal contaminated site.

PubMed

Juang, K W; Lee, D Y; Ellsworth, T R

2001-01-01

The spatial distribution of a pollutant in contaminated soils is usually highly skewed. As a result, the sample variogram often differs considerably from its regional counterpart and the geostatistical interpolation is hindered. In this study, rank-order geostatistics with standardized rank transformation was used for the spatial interpolation of pollutants with a highly skewed distribution in contaminated soils when commonly used nonlinear methods, such as logarithmic and normal-scored transformations, are not suitable. A real data set of soil Cd concentrations with great variation and high skewness in a contaminated site of Taiwan was used for illustration. The spatial dependence of ranks transformed from Cd concentrations was identified and kriging estimation was readily performed in the standardized-rank space. The estimated standardized rank was back-transformed into the concentration space using the middle point model within a standardized-rank interval of the empirical distribution function (EDF). The spatial distribution of Cd concentrations was then obtained. The probability of Cd concentration being higher than a given cutoff value also can be estimated by using the estimated distribution of standardized ranks. The contour maps of Cd concentrations and the probabilities of Cd concentrations being higher than the cutoff value can be simultaneously used for delineation of hazardous areas of contaminated soils.

Density, structure, and dynamics of water: The effect of van der Waals interactions

NASA Astrophysics Data System (ADS)

Wang, Jue; Román-Pérez, G.; Soler, Jose M.; Artacho, Emilio; Fernández-Serra, M.-V.

2011-01-01

It is known that ab initio molecular dynamics (AIMD) simulations of liquid water at ambient conditions, based on the generalized gradient approximation (GGA) to density functional theory (DFT), with commonly used functionals fail to produce structural and diffusive properties in reasonable agreement with experiment. This is true for canonical, constant temperature simulations where the density of the liquid is fixed to the experimental density. The equilibrium density, at ambient conditions, of DFT water has recently been shown by Schmidt et al. [J. Phys. Chem. B, 113, 11959 (2009)] to be underestimated by different GGA functionals for exchange and correlation, and corrected by the addition of interatomic pair potentials to describe van der Waals (vdW) interactions. In this contribution we present a DFT-AIMD study of liquid water using several GGA functionals as well as the van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)]. As expected, we find that the density of water is grossly underestimated by GGA functionals. When a vdW-DF is used, the density improves drastically and the experimental diffusivity is reproduced without the need of thermal corrections. We analyze the origin of the density differences between all the functionals. We show that the vdW-DF increases the population of non-H-bonded interstitial sites, at distances between the first and second coordination shells. However, it excessively weakens the H-bond network, collapsing the second coordination shell. This structural problem is partially associated to the choice of GGA exchange in the vdW-DF. We show that a different choice for the exchange functional is enough to achieve an overall improvement both in structure and diffusivity.

Recent developments in LIBXC - A comprehensive library of functionals for density functional theory

NASA Astrophysics Data System (ADS)

Lehtola, Susi; Steigemann, Conrad; Oliveira, Micael J. T.; Marques, Miguel A. L.

2018-01-01

LIBXC is a library of exchange-correlation functionals for density-functional theory. We are concerned with semi-local functionals (or the semi-local part of hybrid functionals), namely local-density approximations, generalized-gradient approximations, and meta-generalized-gradient approximations. Currently we include around 400 functionals for the exchange, correlation, and the kinetic energy, spanning more than 50 years of research. Moreover, LIBXC is by now used by more than 20 codes, not only from the atomic, molecular, and solid-state physics, but also from the quantum chemistry communities.

A meta-GGA level screened range-separated hybrid functional by employing short range Hartree-Fock with a long range semilocal functional.

PubMed

Jana, Subrata; Samal, Prasanjit

2018-03-28

The range-separated hybrid density functionals are very successful in describing a wide range of molecular and solid-state properties accurately. In principle, such functionals are designed from spherically averaged or system averaged as well as reverse engineered exchange holes. In the present attempt, the screened range-separated hybrid functional scheme has been applied to the meta-GGA rung by using the density matrix expansion based semilocal exchange hole (or functional). The hybrid functional proposed here utilizes the spherically averaged density matrix expansion based exchange hole in the range separation scheme. For slowly varying density correction the range separation scheme is employed only through the local density approximation based exchange hole coupled with the corresponding fourth order gradient approximate Tao-Mo enhancement factor. The comprehensive testing and performance of the newly constructed functional indicates its applicability in describing several molecular properties. The most appealing feature of this present screened hybrid functional is that it will be practically very useful in describing solid-state properties at the meta-GGA level.

The large-scale correlations of multicell densities and profiles: implications for cosmic variance estimates

NASA Astrophysics Data System (ADS)

Codis, Sandrine; Bernardeau, Francis; Pichon, Christophe

2016-08-01

In order to quantify the error budget in the measured probability distribution functions of cell densities, the two-point statistics of cosmic densities in concentric spheres is investigated. Bias functions are introduced as the ratio of their two-point correlation function to the two-point correlation of the underlying dark matter distribution. They describe how cell densities are spatially correlated. They are computed here via the so-called large deviation principle in the quasi-linear regime. Their large-separation limit is presented and successfully compared to simulations for density and density slopes: this regime is shown to be rapidly reached allowing to get sub-percent precision for a wide range of densities and variances. The corresponding asymptotic limit provides an estimate of the cosmic variance of standard concentric cell statistics applied to finite surveys. More generally, no assumption on the separation is required for some specific moments of the two-point statistics, for instance when predicting the generating function of cumulants containing any powers of concentric densities in one location and one power of density at some arbitrary distance from the rest. This exact `one external leg' cumulant generating function is used in particular to probe the rate of convergence of the large-separation approximation.

A Density Functional for Liquid 3He Based on the Aziz Potential

NASA Astrophysics Data System (ADS)

Barranco, M.; Hernández, E. S.; Mayol, R.; Navarro, J.; Pi, M.; Szybisz, L.

2006-09-01

We propose a new class of density functionals for liquid 3He based on the Aziz helium-helium interaction screened at short distances by the microscopically calculated two-body distribution function g(r). Our aim is to reduce to a minumum the unavoidable phenomenological ingredients inherent to any density functional approach. Results for the homogeneous liquid and droplets are presented and discussed.

LSMS

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

Eisenbach, Markus; Li, Ying Wai; Liu, Xianglin

2017-12-01

LSMS is a first principles, Density Functional theory based, electronic structure code targeted mainly at materials applications. LSMS calculates the local spin density approximation to the diagonal part of the electron Green's function. The electron/spin density and energy are easily determined once the Green's function is known. Linear scaling with system size is achieved in the LSMS by using several unique properties of the real space multiple scattering approach to the Green's function.

Force Density Function Relationships in 2-D Granular Media

NASA Technical Reports Server (NTRS)

Youngquist, Robert C.; Metzger, Philip T.; Kilts, Kelly N.

2004-01-01

An integral transform relationship is developed to convert between two important probability density functions (distributions) used in the study of contact forces in granular physics. Developing this transform has now made it possible to compare and relate various theoretical approaches with one another and with the experimental data despite the fact that one may predict the Cartesian probability density and another the force magnitude probability density. Also, the transforms identify which functional forms are relevant to describe the probability density observed in nature, and so the modified Bessel function of the second kind has been identified as the relevant form for the Cartesian probability density corresponding to exponential forms in the force magnitude distribution. Furthermore, it is shown that this transform pair supplies a sufficient mathematical framework to describe the evolution of the force magnitude distribution under shearing. Apart from the choice of several coefficients, whose evolution of values must be explained in the physics, this framework successfully reproduces the features of the distribution that are taken to be an indicator of jamming and unjamming in a granular packing. Key words. Granular Physics, Probability Density Functions, Fourier Transforms

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.

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.

Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program.

PubMed

Schlüns, Danny; Franchini, Mirko; Götz, Andreas W; Neugebauer, Johannes; Jacob, Christoph R; Visscher, Lucas

2017-02-05

We present a new implementation of analytical gradients for subsystem density-functional theory (sDFT) and frozen-density embedding (FDE) into the Amsterdam Density Functional program (ADF). The underlying theory and necessary expressions for the implementation are derived and discussed in detail for various FDE and sDFT setups. The parallel implementation is numerically verified and geometry optimizations with different functional combinations (LDA/TF and PW91/PW91K) are conducted and compared to reference data. Our results confirm that sDFT-LDA/TF yields good equilibrium distances for the systems studied here (mean absolute deviation: 0.09 Å) compared to reference wave-function theory results. However, sDFT-PW91/PW91k quite consistently yields smaller equilibrium distances (mean absolute deviation: 0.23 Å). The flexibility of our new implementation is demonstrated for an HCN-trimer test system, for which several different setups are applied. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

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.

Basis convergence of range-separated density-functional theory

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

Franck, Odile, E-mail: odile.franck@etu.upmc.fr; Mussard, Bastien, E-mail: bastien.mussard@upmc.fr; CNRS, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris

2015-02-21

Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. Wemore » study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N{sub 2}, and H{sub 2}O) with cardinal number X of the Dunning basis sets cc − p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.« less

Functional renormalization group and Kohn-Sham scheme in density functional theory

NASA Astrophysics Data System (ADS)

Liang, Haozhao; Niu, Yifei; Hatsuda, Tetsuo

2018-04-01

Deriving accurate energy density functional is one of the central problems in condensed matter physics, nuclear physics, and quantum chemistry. We propose a novel method to deduce the energy density functional by combining the idea of the functional renormalization group and the Kohn-Sham scheme in density functional theory. The key idea is to solve the renormalization group flow for the effective action decomposed into the mean-field part and the correlation part. Also, we propose a simple practical method to quantify the uncertainty associated with the truncation of the correlation part. By taking the φ4 theory in zero dimension as a benchmark, we demonstrate that our method shows extremely fast convergence to the exact result even for the highly strong coupling regime.

Rational Density Functional Selection Using Game Theory.

PubMed

McAnanama-Brereton, Suzanne; Waller, Mark P

2018-01-22

Theoretical chemistry has a paradox of choice due to the availability of a myriad of density functionals and basis sets. Traditionally, a particular density functional is chosen on the basis of the level of user expertise (i.e., subjective experiences). Herein we circumvent the user-centric selection procedure by describing a novel approach for objectively selecting a particular functional for a given application. We achieve this by employing game theory to identify optimal functional/basis set combinations. A three-player (accuracy, complexity, and similarity) game is devised, through which Nash equilibrium solutions can be obtained. This approach has the advantage that results can be systematically improved by enlarging the underlying knowledge base, and the deterministic selection procedure mathematically justifies the density functional and basis set selections.

The maximal-density mass function for primordial black hole dark matter

NASA Astrophysics Data System (ADS)

Lehmann, Benjamin V.; Profumo, Stefano; Yant, Jackson

2018-04-01

The advent of gravitational wave astronomy has rekindled interest in primordial black holes (PBH) as a dark matter candidate. As there are many different observational probes of the PBH density across different masses, constraints on PBH models are dependent on the functional form of the PBH mass function. This complicates general statements about the mass functions allowed by current data, and, in particular, about the maximum total density of PBH. Numerical studies suggest that some forms of extended mass functions face tighter constraints than monochromatic mass functions, but they do not preclude the existence of a functional form for which constraints are relaxed. We use analytical arguments to show that the mass function which maximizes the fraction of the matter density in PBH subject to all constraints is a finite linear combination of monochromatic mass functions. We explicitly compute the maximum fraction of dark matter in PBH for different combinations of current constraints, allowing for total freedom of the mass function. Our framework elucidates the dependence of the maximum PBH density on the form of observational constraints, and we discuss the implications of current and future constraints for the viability of the PBH dark matter paradigm.

Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory.

PubMed

Eich, F G; Hellgren, Maria

2014-12-14

We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this purpose, we construct the most simple meta-GGA by expressing the local exchange-correlation energy per particle as a function of a fictitious density, which is obtained by inverting the Thomas-Fermi kinetic-energy functional. This simple functional considerably improves the total energy of atoms as compared to the standard local density approximation. The corresponding exchange-correlation potentials are then determined exactly through a solution of the optimized effective potential equation. These potentials support an additional bound state and exhibit a derivative discontinuity at integer particle numbers. We further demonstrate that through the kinetic-energy density any meta-GGA incorporates a derivative discontinuity. However, we also find that for commonly used meta-GGAs the discontinuity is largely underestimated and in some cases even negative.

Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory

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

Eich, F. G., E-mail: eichf@missouri.edu; Hellgren, Maria

2014-12-14

We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this purpose, we construct the most simple meta-GGA by expressing the local exchange-correlation energy per particle as a function of a fictitious density, which is obtained by inverting the Thomas-Fermi kinetic-energy functional. This simple functional considerably improves the total energy of atoms as compared to the standard local density approximation. The corresponding exchange-correlation potentials are then determined exactly through a solution of the optimized effective potential equation. These potentials support an additional bound state andmore » exhibit a derivative discontinuity at integer particle numbers. We further demonstrate that through the kinetic-energy density any meta-GGA incorporates a derivative discontinuity. However, we also find that for commonly used meta-GGAs the discontinuity is largely underestimated and in some cases even negative.« less

Spectral function from Reduced Density Matrix Functional Theory

NASA Astrophysics Data System (ADS)

Romaniello, Pina; di Sabatino, Stefano; Berger, Jan A.; Reining, Lucia

2015-03-01

In this work we focus on the calculation of the spectral function, which determines, for example, photoemission spectra, from reduced density matrix functional theory. Starting from its definition in terms of the one-body Green's function we derive an expression for the spectral function that depends on the natural occupation numbers and on an effective energy which accounts for all the charged excitations. This effective energy depends on the two-body as well as higher-order density matrices. Various approximations to this expression are explored by using the exactly solvable Hubbard chains.

Understanding PGM-free Catalysts by Linking Density Functional Theory Calculations and Structural Analysis: Perspectives and Challenges

DOE PAGES

Gonzales, Ivana; Artyushkova, Kateryna; Atanassov, Plamen

2018-03-13

Here, we discuss perspectives and challenges in applying density functional theory for the calculation of spectroscopic properties of platinum group metal (PGM)-free electrocatalysts for oxygen reduction. More specifically, we discuss recent advances in the density functional theory calculations of core-level shifts in binding energies of N 1s electrons as measured by X-ray photoelectron spectroscopy. The link between the density functional theory calculations, the electrocatalytic performance of the catalysts, and structural analysis using modern spectroscopic techniques is expected to significantly increase our understanding of PGM-free catalysts at the molecular level.

Understanding PGM-free Catalysts by Linking Density Functional Theory Calculations and Structural Analysis: Perspectives and Challenges

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

Gonzales, Ivana; Artyushkova, Kateryna; Atanassov, Plamen

Here, we discuss perspectives and challenges in applying density functional theory for the calculation of spectroscopic properties of platinum group metal (PGM)-free electrocatalysts for oxygen reduction. More specifically, we discuss recent advances in the density functional theory calculations of core-level shifts in binding energies of N 1s electrons as measured by X-ray photoelectron spectroscopy. The link between the density functional theory calculations, the electrocatalytic performance of the catalysts, and structural analysis using modern spectroscopic techniques is expected to significantly increase our understanding of PGM-free catalysts at the molecular level.

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

Burke, K.; Smith, J. C.; Grabowski, P. E.

Universal exact conditions guided the construction of most ground-state density functional approximations in use today. Here, we derive the relation between the entropy and Mermin free energy density functionals for thermal density functional theory. Both the entropy and sum of kinetic and electron-electron repulsion functionals are shown to be monotonically increasing with temperature, while the Mermin functional is concave downwards. Analogous relations are found for both exchange and correlation. The importance of these conditions is illustrated in two extremes: the Hubbard dimer and the uniform gas.

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.

Density functional theory calculations of the water interactions with ZrO2 nanoparticles Y2O3 doped

NASA Astrophysics Data System (ADS)

Subhoni, Mekhrdod; Kholmurodov, Kholmirzo; Doroshkevich, Aleksandr; Asgerov, Elmar; Yamamoto, Tomoyuki; Lyubchyk, Andrei; Almasan, Valer; Madadzada, Afag

2018-03-01

Development of a new electricity generation techniques is one of the most relevant tasks, especially nowadays under conditions of extreme growth in energy consumption. The exothermic heterogeneous electrochemical energy conversion to the electric energy through interaction of the ZrO2 based nanopowder system with atmospheric moisture is one of the ways of electric energy obtaining. The questions of conversion into the electric form of the energy of water molecules adsorption in 3 mol% Y2O3 doped ZrO2 nanopowder systems were investigated using the density functional theory calculations. The density functional theory calculations has been realized as in the Kohn-Sham formulation, where the exchange-correlation potential is approximated by a functional of the electronic density. The electronic density, total energy and band structure calculations are carried out using the all-electron, full potential, linear augmented plane wave method of the electronic density and related approximations, i.e. the local density, the generalized gradient and their hybrid approximations.

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.

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed.

PubMed

Perdew, John P; Ruzsinszky, Adrienn; Constantin, Lucian A; Sun, Jianwei; Csonka, Gábor I

2009-04-14

Some fundamental issues in ground-state density functional theory are discussed without equations: (1) The standard Hohenberg-Kohn and Kohn-Sham theorems were proven for a Hamiltonian that is not quite exact for real atoms, molecules, and solids. (2) The density functional for the exchange-correlation energy, which must be approximated, arises from the tendency of electrons to avoid one another as they move through the electron density. (3) In the absence of a magnetic field, either spin densities or total electron density can be used, although the former choice is better for approximations. (4) "Spin contamination" of the determinant of Kohn-Sham orbitals for an open-shell system is not wrong but right. (5) Only to the extent that symmetries of the interacting wave function are reflected in the spin densities should those symmetries be respected by the Kohn-Sham noninteracting or determinantal wave function. Functionals below the highest level of approximations should however sometimes break even those symmetries, for good physical reasons. (6) Simple and commonly used semilocal (lower-level) approximations for the exchange-correlation energy as a functional of the density can be accurate for closed systems near equilibrium and yet fail for open systems of fluctuating electron number. (7) The exact Kohn-Sham noninteracting state need not be a single determinant, but common approximations can fail when it is not. (8) Over an open system of fluctuating electron number, connected to another such system by stretched bonds, semilocal approximations make the exchange-correlation energy and hole-density sum rule too negative. (9) The gap in the exact Kohn-Sham band structure of a crystal underestimates the real fundamental gap but may approximate the first exciton energy in the large-gap limit. (10) Density functional theory is not really a mean-field theory, although it looks like one. The exact functional includes strong correlation, and semilocal approximations often overestimate the strength of static correlation through their semilocal exchange contributions. (11) Only under rare conditions can excited states arise directly from a ground-state theory.

A real-space stochastic density matrix approach for density functional electronic structure.

PubMed

Beck, Thomas L

2015-12-21

The recent development of real-space grid methods has led to more efficient, accurate, and adaptable approaches for large-scale electrostatics and density functional electronic structure modeling. With the incorporation of multiscale techniques, linear-scaling real-space solvers are possible for density functional problems if localized orbitals are used to represent the Kohn-Sham energy functional. These methods still suffer from high computational and storage overheads, however, due to extensive matrix operations related to the underlying wave function grid representation. In this paper, an alternative stochastic method is outlined that aims to solve directly for the one-electron density matrix in real space. In order to illustrate aspects of the method, model calculations are performed for simple one-dimensional problems that display some features of the more general problem, such as spatial nodes in the density matrix. This orbital-free approach may prove helpful considering a future involving increasingly parallel computing architectures. Its primary advantage is the near-locality of the random walks, allowing for simultaneous updates of the density matrix in different regions of space partitioned across the processors. In addition, it allows for testing and enforcement of the particle number and idempotency constraints through stabilization of a Feynman-Kac functional integral as opposed to the extensive matrix operations in traditional approaches.

Density functional theory and an experimentally-designed energy functional of electron density.

PubMed

Miranda, David A; Bueno, Paulo R

2016-09-21

We herein demonstrate that capacitance spectroscopy (CS) experimentally allows access to the energy associated with the quantum mechanical ground state of many-electron systems. Priorly, electrochemical capacitance, C [small mu, Greek, macron] [ρ], was previously understood from conceptual and computational density functional theory (DFT) calculations. Thus, we herein propose a quantum mechanical experiment-based variational method for electron charging processes based on an experimentally-designed functional of the ground state electron density. In this methodology, the electron state density, ρ, and an energy functional of the electron density, E [small mu, Greek, macron] [ρ], can be obtained from CS data. CS allows the derivative of the electrochemical potential with respect to the electron density, (δ[small mu, Greek, macron][ρ]/δρ), to be obtained as a unique functional of the energetically minimised system, i.e., β/C [small mu, Greek, macron] [ρ], where β is a constant (associated with the size of the system) and C [small mu, Greek, macron] [ρ] is an experimentally observable quantity. Thus the ground state energy (at a given fixed external potential) can be obtained simply as E [small mu, Greek, macron] [ρ], from the experimental measurement of C [small mu, Greek, macron] [ρ]. An experimental data-set was interpreted to demonstrate the potential of this quantum mechanical experiment-based variational principle.

Introduction to Classical Density Functional Theory by a Computational Experiment

ERIC Educational Resources Information Center

Jeanmairet, Guillaume; Levy, Nicolas; Levesque, Maximilien; Borgis, Daniel

2014-01-01

We propose an in silico experiment to introduce the classical density functional theory (cDFT). Density functional theories, whether quantum or classical, rely on abstract concepts that are nonintuitive; however, they are at the heart of powerful tools and active fields of research in both physics and chemistry. They led to the 1998 Nobel Prize in…

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...

Nonlocal kinetic energy functionals by functional integration.

PubMed

Mi, Wenhui; Genova, Alessandro; Pavanello, Michele

2018-05-14

Since the seminal studies of Thomas and Fermi, researchers in the Density-Functional Theory (DFT) community are searching for accurate electron density functionals. Arguably, the toughest functional to approximate is the noninteracting kinetic energy, T s [ρ], the subject of this work. The typical paradigm is to first approximate the energy functional and then take its functional derivative, δT s [ρ]δρ(r), yielding a potential that can be used in orbital-free DFT or subsystem DFT simulations. Here, this paradigm is challenged by constructing the potential from the second-functional derivative via functional integration. A new nonlocal functional for T s [ρ] is prescribed [which we dub Mi-Genova-Pavanello (MGP)] having a density independent kernel. MGP is constructed to satisfy three exact conditions: (1) a nonzero "Kinetic electron" arising from a nonzero exchange hole; (2) the second functional derivative must reduce to the inverse Lindhard function in the limit of homogenous densities; (3) the potential is derived from functional integration of the second functional derivative. Pilot calculations show that MGP is capable of reproducing accurate equilibrium volumes, bulk moduli, total energy, and electron densities for metallic (body-centered cubic, face-centered cubic) and semiconducting (crystal diamond) phases of silicon as well as of III-V semiconductors. The MGP functional is found to be numerically stable typically reaching self-consistency within 12 iterations of a truncated Newton minimization algorithm. MGP's computational cost and memory requirements are low and comparable to the Wang-Teter nonlocal functional or any generalized gradient approximation functional.

Nonlocal kinetic energy functionals by functional integration

NASA Astrophysics Data System (ADS)

Mi, Wenhui; Genova, Alessandro; Pavanello, Michele

2018-05-01

Since the seminal studies of Thomas and Fermi, researchers in the Density-Functional Theory (DFT) community are searching for accurate electron density functionals. Arguably, the toughest functional to approximate is the noninteracting kinetic energy, Ts[ρ], the subject of this work. The typical paradigm is to first approximate the energy functional and then take its functional derivative, δ/Ts[ρ ] δ ρ (r ) , yielding a potential that can be used in orbital-free DFT or subsystem DFT simulations. Here, this paradigm is challenged by constructing the potential from the second-functional derivative via functional integration. A new nonlocal functional for Ts[ρ] is prescribed [which we dub Mi-Genova-Pavanello (MGP)] having a density independent kernel. MGP is constructed to satisfy three exact conditions: (1) a nonzero "Kinetic electron" arising from a nonzero exchange hole; (2) the second functional derivative must reduce to the inverse Lindhard function in the limit of homogenous densities; (3) the potential is derived from functional integration of the second functional derivative. Pilot calculations show that MGP is capable of reproducing accurate equilibrium volumes, bulk moduli, total energy, and electron densities for metallic (body-centered cubic, face-centered cubic) and semiconducting (crystal diamond) phases of silicon as well as of III-V semiconductors. The MGP functional is found to be numerically stable typically reaching self-consistency within 12 iterations of a truncated Newton minimization algorithm. MGP's computational cost and memory requirements are low and comparable to the Wang-Teter nonlocal functional or any generalized gradient approximation functional.

Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

DOE PAGES

Kylänpää, Ilkka; Balachandran, Janakiraman; Ganesh, Panchapakesan; ...

2017-11-27

Here, diffusion quantum Monte Carlo results are used as a reference to analyze properties related to phase stability and magnetism in vanadium dioxide computed with various formulations of density functional theory. We introduce metrics related to energetics, electron densities and spin densities that give us insight on both local and global variations in the antiferromagnetic M1 and R phases. Importantly, these metrics can address contributions arising from the challenging description of the 3d orbital physics in this material. We observe that the best description of energetics between the structural phases does not correspond to the best accuracy in the charge density, which is consistent with observations made recently by Medvedev et~al. in the context of isolated atoms. However, we do find evidence that an accurate spin density connects to correct energetic ordering of different magnetic states in VOmore » $$_2$$, although local, semilocal, and meta-GGA functionals tend to erroneously favor demagnetization of the vanadium sites. The recently developed SCAN functional stands out as remaining nearly balanced in terms of magnetization across the M1-R transition and correctly predicting the ground state crystal structure. In addition to ranking current density functionals, our reference energies and densities serve as important benchmarks for future functional development.« less

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.

Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

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

Kylänpää, Ilkka; Balachandran, Janakiraman; Ganesh, Panchapakesan

Here, diffusion quantum Monte Carlo results are used as a reference to analyze properties related to phase stability and magnetism in vanadium dioxide computed with various formulations of density functional theory. We introduce metrics related to energetics, electron densities and spin densities that give us insight on both local and global variations in the antiferromagnetic M1 and R phases. Importantly, these metrics can address contributions arising from the challenging description of the 3d orbital physics in this material. We observe that the best description of energetics between the structural phases does not correspond to the best accuracy in the charge density, which is consistent with observations made recently by Medvedev et~al. in the context of isolated atoms. However, we do find evidence that an accurate spin density connects to correct energetic ordering of different magnetic states in VOmore » $$_2$$, although local, semilocal, and meta-GGA functionals tend to erroneously favor demagnetization of the vanadium sites. The recently developed SCAN functional stands out as remaining nearly balanced in terms of magnetization across the M1-R transition and correctly predicting the ground state crystal structure. In addition to ranking current density functionals, our reference energies and densities serve as important benchmarks for future functional development.« less

Electron correlation and the self-interaction error of density functional theory

NASA Astrophysics Data System (ADS)

Polo, Victor; Kraka, Elfi; Cremer, Dieter

The self-interaction error (SIE) of commonly used DFT functionals has been systematically investigated by comparing the electron density distribution ρ( r ) generated by self-interaction corrected DFT (SIC-DFT) with a series of reference densities obtained by DFT or wavefunction theory (WFT) methods that cover typical electron correlation effects. Although the SIE of GGA functionals is considerably smaller than that of LDA functionals, it has significant consequences for the coverage of electron correlation effects at the DFT level of theory. The exchange SIE mimics long range (non-dynamic) pair correlation effects, and is responsible for the fact that the electron density of DFT exchange-only calculations resembles often that of MP4, MP2 or even CCSD(T) calculations. Changes in the electron density caused by SICDFT exchange are comparable with those that are associated with HF exchange. Correlation functionals contract the density towards the bond and the valence region, thus taking negative charge out of the van der Waals region where these effects are exaggerated by the influence of the SIE of the correlation functional. Hence, SIC-DFT leads in total to a relatively strong redistribution of negative charge from van der Waals, non-bonding, and valence regions of heavy atoms to the bond regions. These changes, although much stronger, resemble those obtained when comparing the densities of hybrid functionals such as B3LYP with the corresponding GGA functional BLYP. Hence, the balanced mixing of local and non-local exchange and correlation effects as it is achieved by hybrid functionals mimics SIC-DFT and can be considered as an economic way to include some SIC into standard DFT. However, the investigation shows also that the SIC-DFT description of molecules is unreliable because the standard functionals used were optimized for DFT including the SIE.

Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory.

PubMed

Sharma, S; Gross, E K U; Sanna, A; Dewhurst, J K

2018-03-13

Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: E xc [ρ, m]. However, it is also correct to define the functional in terms of the curl of m for physical external fields: E xc [ρ,∇ × m]. The exchange-correlation magnetic field, B xc , then becomes source-free. We study this variation of the theory by uniquely removing the source term from local and generalized gradient approximations to the functional. By doing so, the total Kohn-Sham moments are improved for a wide range of materials for both functionals. Significantly, the moments for the pnictides are now in good agreement with experiment. This source-free method is simple to implement in all existing density functional theory codes.

Density-Decomposed Orbital-Free Density Functional Theory for Covalent Systems and Application to Li-Si alloys

NASA Astrophysics Data System (ADS)

Xia, Junchao; Carter, Emily

2014-03-01

We propose a density decomposition scheme using a Wang-Govind-Carter (WGC)-based kinetic energy density functional (KEDF) to accurately and efficiently simulate covalent systems within orbital-free (OF) density functional theory (DFT). By using a local, density-dependent scale function, the total density is decomposed into a localized density within covalent bond regions and a flattened delocalized density, with the former described by semilocal KEDFs and the latter treated by the WGC KEDF. The new model predicts reasonable equilibrium volumes, bulk moduli, and phase ordering energies for various semiconductors compared to Kohn-Sham (KS) DFT benchmarks. The surface energy of Si(100) also agrees well with KSDFT. We further apply the model to study mechanical properties of Li-Si alloys, which have been recently recognized as a promising candidate for next-generation anodes of Li-ion batteries with outstanding capacity. We study multiple crystalline Li-Si alloys. The WGCD KEDF predicts accurate cell lattice vectors, equilibrium volumes, elastic moduli, electron densities, alloy formation and Li adsorption energies. Because of its quasilinear scaling, coupled with the level of accuracy shown here, OFDFT appears quite promising for large-scale simulation of such materials phenomena. Office of Naval Research, National Science Foundation, Tigress High Performance Computing Center.

Interconfigurational energies in transition-metal atoms using gradient-corrected density-functional theory

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

Kutzler, F.W.; Painter, G.S.

1991-03-15

The rapid variation of charge and spin densities in atoms and molecules provides a severe test for local-density-functional theory and for the use of gradient corrections. In the study reported in this paper, we use the Langreth, Mehl, and Hu (LMH) functional and the generalized gradient approximation (GGA) of Perdew and Yue to calculate {ital s}-{ital d} transition energies, 4{ital s} ionization energies, and 3{ital d} ionization energies for the 3{ital d} transition-metal atoms. These calculations are compared with results from the local-density functional of Vosko, Wilk, and Nusair. By comparison with experimental energies, we find that the gradient functionalsmore » are only marginally more successful than the local-density approximation in calculating energy differences between states in transition-metal atoms. The GGA approximation is somewhat better than the LMH functional for most of the atoms studied, although there are several exceptions.« less

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

Switchable narrow linewidth fiber laser with LP11 transverse mode output

NASA Astrophysics Data System (ADS)

Shen, Ya; Ren, Guobin; Yang, Yuguang; Yao, Shuzhi; Wu, Yue; Jiang, Youchao; Xu, Yao; Jin, Wenxing; Zhu, Bofeng; Jian, Shuisheng

2018-01-01

We experimentally demonstrate a switchable narrow linewidth single-longitudinal-mode (SLM) erbium-doped fiber (EDF) ring laser with LP11 transverse mode output. The laser is based on a mode selective all-fiber fused coupler which is composed of a single-mode fiber (SMF) and a two-mode fiber (TMF). By controlling the polarization state of the output light, the laser can provide narrow linewidth SLM output with LP11 transverse mode at two specific wavelengths, which correspond to two transmission peaks of the chirped moiré fiber grating (CMFBG). The 20 dB linewidth of the fiber laser for each wavelength is approximately 7.2 and 6.4 kHz.

Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

NASA Astrophysics Data System (ADS)

Kylänpää, Ilkka; Balachandran, Janakiraman; Ganesh, Panchapakesan; Heinonen, Olle; Kent, Paul R. C.; Krogel, Jaron T.

2017-11-01

Diffusion quantum Monte Carlo results are used as a reference to analyze properties related to phase stability and magnetism in vanadium dioxide computed with various formulations of density functional theory. We introduce metrics related to energetics, electron densities and spin densities that give us insight on both local and global variations in the antiferromagnetic M1 and R phases. Importantly, these metrics can address contributions arising from the challenging description of the 3 d orbital physics in this material. We observe that the best description of energetics between the structural phases does not correspond to the best accuracy in the charge density, which is consistent with observations made recently by Medvedev et al. [Science 355, 371 (2017), 10.1126/science.aag0410] in the context of isolated atoms. However, we do find evidence that an accurate spin density connects to correct energetic ordering of different magnetic states in VO2, although local, semilocal, and meta-GGA functionals tend to erroneously favor demagnetization of the vanadium sites. The recently developed SCAN functional stands out as remaining nearly balanced in terms of magnetization across the M1-R transition and correctly predicting the ground state crystal structure. In addition to ranking current density functionals, our reference energies and densities serve as important benchmarks for future functional development. With our reference data, the accuracy of both the energy and the electron density can be monitored simultaneously, which is useful for functional development. So far, this kind of detailed high accuracy reference data for correlated materials has been absent from the literature.

Invited Paper - Density functional theory: coverage of dynamic and non-dynamic electron correlation effects

NASA Astrophysics Data System (ADS)

Cremer, Dieter

The electron correlation effects covered by density functional theory (DFT) can be assessed qualitatively by comparing DFT densities ρ(r) with suitable reference densities obtained with wavefunction theory (WFT) methods that cover typical electron correlation effects. The analysis of difference densities ρ(DFT)-ρ(WFT) reveals that LDA and GGA exchange (X) functionals mimic non-dynamic correlation effects in an unspecified way. It is shown that these long range correlation effects are caused by the self-interaction error (SIE) of standard X functionals. Self-interaction corrected (SIC) DFT exchange gives, similar to exact exchange, for the bonding region a delocalized exchange hole, and does not cover any correlation effects. Hence, the exchange SIE is responsible for the fact that DFT densities often resemble MP4 or MP2 densities. The correlation functional changes X-only DFT densities in a manner observed when higher order coupling effects between lower order N-electron correlation effects are included. Hybrid functionals lead to changes in the density similar to those caused by SICDFT, which simply reflects the fact that hybrid functionals have been developed to cover part of the SIE and its long range correlation effects in a balanced manner. In the case of spin-unrestricted DFT (UDFT), non-dynamic electron correlation effects enter the calculation both via the X functional and via the wavefunction, which may cause a double-counting of correlation effects. The use of UDFT in the form of permuted orbital and broken-symmetry DFT (PO-UDFT, BS-UDFT) can lead to reasonable descriptions of multireference systems provided certain conditions are fulfilled. More reliable, however, is a combination of DFT and WFT methods, which makes the routine description of multireference systems possible. The development of such methods implies a separation of dynamic and non-dynamic correlation effects. Strategies for accomplishing this goal are discussed in general and tested in practice for CAS (complete active space)-DFT.

Pseudolocal tomography

DOEpatents

Katsevich, Alexander J.; Ramm, Alexander G.

1996-01-01

Local tomographic data is used to determine the location and value of a discontinuity between a first internal density of an object and a second density of a region within the object. A beam of radiation is directed in a predetermined pattern through the region of the object containing the discontinuity. Relative attenuation data of the beam is determined within the predetermined pattern having a first data component that includes attenuation data through the region. The relative attenuation data is input to a pseudo-local tomography function, where the difference between the internal density and the pseudo-local tomography function is computed across the discontinuity. The pseudo-local tomography function outputs the location of the discontinuity and the difference in density between the first density and the second density.

Pseudolocal tomography

DOEpatents

Katsevich, A.J.; Ramm, A.G.

1996-07-23

Local tomographic data is used to determine the location and value of a discontinuity between a first internal density of an object and a second density of a region within the object. A beam of radiation is directed in a predetermined pattern through the region of the object containing the discontinuity. Relative attenuation data of the beam is determined within the predetermined pattern having a first data component that includes attenuation data through the region. The relative attenuation data is input to a pseudo-local tomography function, where the difference between the internal density and the pseudo-local tomography function is computed across the discontinuity. The pseudo-local tomography function outputs the location of the discontinuity and the difference in density between the first density and the second density. 7 figs.

Uniform magnetic fields in density-functional theory

NASA Astrophysics Data System (ADS)

Tellgren, Erik I.; Laestadius, Andre; Helgaker, Trygve; Kvaal, Simen; Teale, Andrew M.

2018-01-01

We construct a density-functional formalism adapted to uniform external magnetic fields that is intermediate between conventional density functional theory and Current-Density Functional Theory (CDFT). In the intermediate theory, which we term linear vector potential-DFT (LDFT), the basic variables are the density, the canonical momentum, and the paramagnetic contribution to the magnetic moment. Both a constrained-search formulation and a convex formulation in terms of Legendre-Fenchel transformations are constructed. Many theoretical issues in CDFT find simplified analogs in LDFT. We prove results concerning N-representability, Hohenberg-Kohn-like mappings, existence of minimizers in the constrained-search expression, and a restricted analog to gauge invariance. The issue of additivity of the energy over non-interacting subsystems, which is qualitatively different in LDFT and CDFT, is also discussed.

Uniform magnetic fields in density-functional theory.

PubMed

Tellgren, Erik I; Laestadius, Andre; Helgaker, Trygve; Kvaal, Simen; Teale, Andrew M

2018-01-14

We construct a density-functional formalism adapted to uniform external magnetic fields that is intermediate between conventional density functional theory and Current-Density Functional Theory (CDFT). In the intermediate theory, which we term linear vector potential-DFT (LDFT), the basic variables are the density, the canonical momentum, and the paramagnetic contribution to the magnetic moment. Both a constrained-search formulation and a convex formulation in terms of Legendre-Fenchel transformations are constructed. Many theoretical issues in CDFT find simplified analogs in LDFT. We prove results concerning N-representability, Hohenberg-Kohn-like mappings, existence of minimizers in the constrained-search expression, and a restricted analog to gauge invariance. The issue of additivity of the energy over non-interacting subsystems, which is qualitatively different in LDFT and CDFT, is also discussed.

Communication: A new class of non-empirical explicit density functionals on the third rung of Jacob's ladder

NASA Astrophysics Data System (ADS)

de Silva, Piotr; Corminboeuf, Clémence

2015-09-01

We construct an orbital-free non-empirical meta-generalized gradient approximation (GGA) functional, which depends explicitly on density through the density overlap regions indicator [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10, 3745 (2014)]. The functional does not depend on either the kinetic energy density or the density Laplacian; therefore, it opens a new class of meta-GGA functionals. By construction, our meta-GGA yields exact exchange and correlation energy for the hydrogen atom and recovers the second order gradient expansion for exchange in the slowly varying limit. We show that for molecular systems, overall performance is better than non-empirical GGAs. For atomization energies, performance is on par with revTPSS, without any dependence on Kohn-Sham orbitals.

General dynamical density functional theory for classical fluids.

PubMed

Goddard, Benjamin D; Nold, Andreas; Savva, Nikos; Pavliotis, Grigorios A; Kalliadasis, Serafim

2012-09-21

We study the dynamics of a colloidal fluid including inertia and hydrodynamic interactions, two effects which strongly influence the nonequilibrium properties of the system. We derive a general dynamical density functional theory which shows very good agreement with full Langevin dynamics. In suitable limits, we recover existing dynamical density functional theories and a Navier-Stokes-like equation with additional nonlocal terms.

On the v-representabilty problem in density functional theory: Application to non-interacting systems

DOE PAGES

Dane, Markus; Gonis, Antonios

2016-07-05

Based on a computational procedure for determining the functional derivative with respect to the density of any antisymmetric N-particle wave function for a non-interacting system that leads to the density, we devise a test as to whether or not a wave function known to lead to a given density corresponds to a solution of a Schrödinger equation for some potential. We examine explicitly the case of non-interacting systems described by Slater determinants. Here, numerical examples for the cases of a one-dimensional square-well potential with infinite walls and the harmonic oscillator potential illustrate the formalism.

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.

Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks.

PubMed

Yao, Kun; Parkhill, John

2016-03-08

We demonstrate a convolutional neural network trained to reproduce the Kohn-Sham kinetic energy of hydrocarbons from an input electron density. The output of the network is used as a nonlocal correction to conventional local and semilocal kinetic functionals. We show that this approximation qualitatively reproduces Kohn-Sham potential energy surfaces when used with conventional exchange correlation functionals. The density which minimizes the total energy given by the functional is examined in detail. We identify several avenues to improve on this exploratory work, by reducing numerical noise and changing the structure of our functional. Finally we examine the features in the density learned by the neural network to anticipate the prospects of generalizing these models.

Effective model hierarchies for dynamic and static classical density functional theories

NASA Astrophysics Data System (ADS)

Majaniemi, S.; Provatas, N.; Nonomura, M.

2010-09-01

The origin and methodology of deriving effective model hierarchies are presented with applications to solidification of crystalline solids. In particular, it is discussed how the form of the equations of motion and the effective parameters on larger scales can be obtained from the more microscopic models. It will be shown that tying together the dynamic structure of the projection operator formalism with static classical density functional theories can lead to incomplete (mass) transport properties even though the linearized hydrodynamics on large scales is correctly reproduced. To facilitate a more natural way of binding together the dynamics of the macrovariables and classical density functional theory, a dynamic generalization of density functional theory based on the nonequilibrium generating functional is suggested.

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics.

PubMed

Peverati, Roberto; Truhlar, Donald G

2014-03-13

Kohn-Sham density functional theory is in principle an exact formulation of quantum mechanical electronic structure theory, but in practice we have to rely on approximate exchange-correlation (xc) functionals. The objective of our work has been to design an xc functional with broad accuracy across as wide an expanse of chemistry and physics as possible, leading--as a long-range goal--to a functional with good accuracy for all problems, i.e. a universal functional. To guide our path towards that goal and to measure our progress, we have developed-building on earlier work of our group-a set of databases of reference data for a variety of energetic and structural properties in chemistry and physics. These databases include energies of molecular processes, such as atomization, complexation, proton addition and ionization; they also include molecular geometries and solid-state lattice constants, chemical reaction barrier heights, and cohesive energies and band gaps of solids. For this paper, we gather many of these databases into four comprehensive databases, two with 384 energetic data for chemistry and solid-state physics and another two with 68 structural data for chemistry and solid-state physics, and we test two wave function methods and 77 density functionals (12 Minnesota meta functionals and 65 others) in a consistent way across this same broad set of data. We especially highlight the Minnesota density functionals, but the results have broader implications in that one may see the successes and failures of many kinds of density functionals when they are all applied to the same data. Therefore, the results provide a status report on the quest for a universal functional.

Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry.

PubMed

Tao, Jianmin; Mo, Yuxiang

2016-08-12

Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional exchange hole presents a great challenge, due to the delocalization of the hole. Making use of the property that the hole can be made localized under a general coordinate transformation, here we derive an exchange hole from the density matrix expansion, while the correlation part is obtained by imposing the low-density limit constraint. From the hole, a semilocal exchange-correlation functional is calculated. Our comprehensive test shows that this functional can achieve remarkable accuracy for diverse properties of molecules, solids, and solid surfaces, substantially improving upon the nonempirical functionals proposed in recent years. Accurate semilocal functionals based on their associated holes are physically appealing and practically useful for developing nonlocal functionals.

From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties.

PubMed

Xu, Xin; Goddard, William A

2004-03-02

We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee-Yang-Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energies [over the most popular and accurate method, B3LYP (Becke three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional)]. X3LYP also leads to a good description of dipole moments, polarizabilities, and accurate excitation energies from s to d orbitals for transition metal atoms and ions. We suggest that X3LYP will be useful for predicting ligand binding in proteins and DNA.

From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

NASA Astrophysics Data System (ADS)

Xu, Xin; Goddard, William A., III

2004-03-01

We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee-Yang-Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energies [over the most popular and accurate method, B3LYP (Becke three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional)]. X3LYP also leads to a good description of dipole moments, polarizabilities, and accurate excitation energies from s to d orbitals for transition metal atoms and ions. We suggest that X3LYP will be useful for predicting ligand binding in proteins and DNA.

The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

PubMed Central

Xu, Xin; Goddard, William A.

2004-01-01

We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee–Yang–Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energies [over the most popular and accurate method, B3LYP (Becke three-parameter hybrid functional combined with Lee–Yang–Parr correlation functional)]. X3LYP also leads to a good description of dipole moments, polarizabilities, and accurate excitation energies from s to d orbitals for transition metal atoms and ions. We suggest that X3LYP will be useful for predicting ligand binding in proteins and DNA. PMID:14981235

Linking density functional and mode coupling models for supercooled liquids

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

Premkumar, Leishangthem; Bidhoodi, Neeta; Das, Shankar P.

2016-03-28

We compare predictions from two familiar models of the metastable supercooled liquid, respectively, constructed with thermodynamic and dynamic approaches. In the so called density functional theory the free energy F[ρ] of the liquid is a functional of the inhomogeneous density ρ(r). The metastable state is identified as a local minimum of F[ρ]. The sharp density profile characterizing ρ(r) is identified as a single particle oscillator, whose frequency is obtained from the parameters of the optimum density function. On the other hand, a dynamic approach to supercooled liquids is taken in the mode coupling theory (MCT) which predict a sharp ergodicity-non-ergodicitymore » transition at a critical density. The single particle dynamics in the non-ergodic state, treated approximately, represents a propagating mode whose characteristic frequency is computed from the corresponding memory function of the MCT. The mass localization parameters in the above two models (treated in their simplest forms) are obtained, respectively, in terms of the corresponding natural frequencies depicted and are shown to have comparable magnitudes.« less

Joint density-functional theory and its application to systems in solution

NASA Astrophysics Data System (ADS)

Petrosyan, Sahak A.

The physics of solvation, the interaction of water with solutes, plays a central role in chemistry and biochemistry, and it is essential for the very existence of life. Despite the central importance of water and the advent of the quantum theory early in the twentieth century, the link between the fundamental laws of physics and the observable properties of water remain poorly understood to this day. The central goal of this thesis is to develop a new formalism and framework to make the study of systems (solutes or surfaces) in contact with liquid water as practical and accurate as standard electronic structure calculations without the need for explicit averaging over large ensembles of configurations of water molecules. The thesis introduces a new form of density functional theory for the ab initio description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of a solute with a classical density-functional theory for the liquid into a single variational principle for the free energy of the combined system. Using the new form of density-functional theory for the ab initio description of electronic systems in contact with a molecular liquid environment, the thesis then presents the first detailed study of the impact of a solvent on the surface chemistry of Cr2O3, the passivating layer of stainless steel alloys. In comparison to a vacuum, we predict that the presence of water has little impact on the adsorption of chloride ions to the oxygen-terminated surface but has a dramatic effect on the binding of hydrogen to that surface. A key ingredient of a successful joint density functional theory is a good approximate functional for describing the solvent. We explore how the simplest examples of the best known class of approximate forms for the classical density functional fail when applied directly to water. The thesis then presents a computationally efficient density-functional theory for water which overcomes this difficulty and gives reasonable agreement with molecular dynamics simulation data for the solvation of hard spheres in water and sufficient agreement with experimental data for hydration of inert gas atoms to justify its use in a joint theory with standard approximate density functionals used in electronic structure calculations. The last study in the thesis combines the previous ideas and presenting an approximate model density functional which includes a description of cavitation effects through a classical density-functional theory; a description of dielectric effects through a non-local polarizability, and a description of the coupling of the solvent to the electrons of the solute through a pseudopotential. Without any empirical fitting of parameters to solvation data, this theory predicts solvation energies at least as well as state-of-the-art quantum-chemical cavity approaches, which do employ such fitting. Although this agreement without adjustable parameters is very encouraging and shows the promise of the joint density-functional approach, the functionals which we develop here are models and do not yet include all of the microscopic physics. The thesis concludes with a description of the directions future work should take to address this weakness.

A Safari Through Density Functional Theory

NASA Astrophysics Data System (ADS)

Dreizler, Reiner M.; Lüdde, Cora S.

Density functional theory is widely used to treat quantum many body problems in many areas of physics and related fields. A brief survey of this method covering foundations, functionals and applications is presented here.

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.

Molecular density functional theory of water including density-polarization coupling.

PubMed

Jeanmairet, Guillaume; Levy, Nicolas; Levesque, Maximilien; Borgis, Daniel

2016-06-22

We present a three-dimensional molecular density functional theory of water derived from first-principles that relies on the particle's density and multipolar polarization density and includes the density-polarization coupling. This brings two main benefits: (i) scalar density and vectorial multipolar polarization density fields are much more tractable and give more physical insight than the full position and orientation densities, and (ii) it includes the full density-polarization coupling of water, that is known to be non-vanishing but has never been taken into account. Furthermore, the theory requires only the partial charge distribution of a water molecule and three measurable bulk properties, namely the structure factor and the Fourier components of the longitudinal and transverse dielectric susceptibilities.

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.

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.

Effective scheme for partitioning covalent bonds in density-functional embedding theory: From molecules to extended covalent systems.

PubMed

Huang, Chen; Muñoz-García, Ana Belén; Pavone, Michele

2016-12-28

Density-functional embedding theory provides a general way to perform multi-physics quantum mechanics simulations of large-scale materials by dividing the total system's electron density into a cluster's density and its environment's density. It is then possible to compute the accurate local electronic structures and energetics of the embedded cluster with high-level methods, meanwhile retaining a low-level description of the environment. The prerequisite step in the density-functional embedding theory is the cluster definition. In covalent systems, cutting across the covalent bonds that connect the cluster and its environment leads to dangling bonds (unpaired electrons). These represent a major obstacle for the application of density-functional embedding theory to study extended covalent systems. In this work, we developed a simple scheme to define the cluster in covalent systems. Instead of cutting covalent bonds, we directly split the boundary atoms for maintaining the valency of the cluster. With this new covalent embedding scheme, we compute the dehydrogenation energies of several different molecules, as well as the binding energy of a cobalt atom on graphene. Well localized cluster densities are observed, which can facilitate the use of localized basis sets in high-level calculations. The results are found to converge faster with the embedding method than the other multi-physics approach ONIOM. This work paves the way to perform the density-functional embedding simulations of heterogeneous systems in which different types of chemical bonds are present.

Stand Density and Canopy Gaps

Treesearch

Boris Zeide

2004-01-01

Estimation of stand density is based on a relationship between number of trees and their average diameter in fully stocked stands. Popular measures of density (Reineke’s stand density index and basal area) assume that number of trees decreases as a power function of diameter. Actually, number of trees drops faster than predicted by the power function because the number...

Density-dependent clustering: I. Pulling back the curtains on motions of the BAO peak

NASA Astrophysics Data System (ADS)

Neyrinck, Mark C.; Szapudi, István; McCullagh, Nuala; Szalay, Alexander S.; Falck, Bridget; Wang, Jie

2018-05-01

The most common statistic used to analyze large-scale structure surveys is the correlation function, or power spectrum. Here, we show how `slicing' the correlation function on local density brings sensitivity to interesting non-Gaussian features in the large-scale structure, such as the expansion or contraction of baryon acoustic oscillations (BAO) according to the local density. The sliced correlation function measures the large-scale flows that smear out the BAO, instead of just correcting them as reconstruction algorithms do. Thus, we expect the sliced correlation function to be useful in constraining the growth factor, and modified gravity theories that involve the local density. Out of the studied cases, we find that the run of the BAO peak location with density is best revealed when slicing on a ˜40 h-1 Mpc filtered density. But slicing on a ˜100 h-1 Mpc filtered density may be most useful in distinguishing between underdense and overdense regions, whose BAO peaks are separated by a substantial ˜5 h-1 Mpc at z = 0. We also introduce `curtain plots' showing how local densities drive particle motions toward or away from each other over the course of an N-body simulation.

Density Dependent Functional Forms Drive Compensation in Populations Exposed to Stressors

EPA Science Inventory

The interaction between density dependence (DD) and environmental stressors can result in a compensatory or synergistic response in population growth, and population models that use density-independent demographic rates or generic DD functions may be introducing bias into managem...

Spectral density method to Anderson-Holstein model

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

Chebrolu, Narasimha Raju, E-mail: narasimharaju.phy@gmail.com; Chatterjee, Ashok

Two-parameter spectral density function of a magnetic impurity electron in a non-magnetic metal is calculated within the framework of the Anderson-Holstein model using the spectral density approximation method. The effect of electron-phonon interaction on the spectral function is investigated.

Neuroanatomical Predictors of Functional Outcome in Individuals at Ultra-High Risk for Psychosis

PubMed Central

Lin, Ashleigh; Yung, Alison R.; Koutsouleris, Nikolaos; Nelson, Barnaby; Cropley, Vanessa L.; Velakoulis, Dennis; McGorry, Patrick D.; Pantelis, Christos; Wood, Stephen J.

2017-01-01

Abstract Most individuals at ultra-high risk (UHR) for psychosis do not transition to frank illness. Nevertheless, many have poor clinical outcomes and impaired psychosocial functioning. This study used voxel-based morphometry to investigate if baseline grey and white matter brain densities at identification as UHR were associated with functional outcome at medium- to long-term follow-up. Participants were help-seeking UHR individuals (n = 109, 54M:55F) who underwent magnetic resonance imaging at baseline; functional outcome was assessed an average of 9.2 years later. Primary analysis showed that lower baseline grey matter density, but not white matter density, in bilateral frontal and limbic areas, and left cerebellar declive were associated with poorer functional outcome (Social and Occupational Functioning Assessment Scale [SOFAS]). These findings were independent of transition to psychosis or persistence of the at-risk mental state. Similar regions were significantly associated with lower self-reported levels of social functioning and increased negative symptoms at follow-up. Exploratory analyses showed that lower baseline grey matter densities in middle and inferior frontal gyri were significantly associated with decline in Global Assessment of Functioning (GAF) score over follow-up. There was no association between baseline grey matter density and IQ or positive symptoms at follow-up. The current findings provide novel evidence that those with the poorest functional outcomes have the lowest grey matter densities at identification as UHR, regardless of transition status or persistence of the at-risk mental state. Replication and validation of these findings may allow for early identification of poor functional outcome and targeted interventions. PMID:27369472

Density functional and theoretical study of the temperature and pressure dependency of the plasmon energy of solids

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

Attarian Shandiz, M., E-mail: mohammad.attarianshandiz@mail.mcgill.ca; Gauvin, R.

The temperature and pressure dependency of the volume plasmon energy of solids was investigated by density functional theory calculations. The volume change of crystal is the major factor responsible for the variation of valence electron density and plasmon energy in the free electron model. Hence, to introduce the effect of temperature and pressure for the density functional theory calculations of plasmon energy, the temperature and pressure dependency of lattice parameter was used. Also, by combination of the free electron model and the equation of state based on the pseudo-spinodal approach, the temperature and pressure dependency of the plasmon energy wasmore » modeled. The suggested model is in good agreement with the results of density functional theory calculations and available experimental data for elements with the free electron behavior.« less

Postfragmentation density function for bacterial aggregates in laminar flow

PubMed Central

Byrne, Erin; Dzul, Steve; Solomon, Michael; Younger, John

2014-01-01

The postfragmentation probability density of daughter flocs is one of the least well-understood aspects of modeling flocculation. We use three-dimensional positional data of Klebsiella pneumoniae bacterial flocs in suspension and the knowledge of hydrodynamic properties of a laminar flow field to construct a probability density function of floc volumes after a fragmentation event. We provide computational results which predict that the primary fragmentation mechanism for large flocs is erosion. The postfragmentation probability density function has a strong dependence on the size of the original floc and indicates that most fragmentation events result in clumps of one to three bacteria eroding from the original floc. We also provide numerical evidence that exhaustive fragmentation yields a limiting density inconsistent with the log-normal density predicted in the literature, most likely due to the heterogeneous nature of K. pneumoniae flocs. To support our conclusions, artificial flocs were generated and display similar postfragmentation density and exhaustive fragmentation. PMID:21599205

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.

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

Flow Accelerated Corrosion of Carbon Steel in the Feedwater System of PWR Plants - Behaviour of Welds and Weld Assemblies

NASA Astrophysics Data System (ADS)

Mansour, C.; Pavageau, E. M.; Faucher, A.; Inada, F.; Yoneda, K.; Miller, C.; Bretelle, J.-L.

Flow Accelerated Corrosion (FAC) of carbon steel is a phenomenon that has been studied for many years. However, to date, the specific behavior of welds and weld assemblies of carbon steel towards this phenomenon has been scarcely examined. An experimental program of FAC of welds and weld assemblies is being conducted by EDF and CRIEPI. This paper describes the results obtained on the behavior of weld metal independently of its behavior in a weld assembly as well as the sensitivity to FAC of various weld assembly configurations. Tests are performed, at EDF, in the CIROCO loop which permits to follow the FAC rate by gammametry measurements, and at CRIEPI, in the PRINTEMPS loop where FAC is measured by laser displacement sensor. Welds are performed by two different methods: Submerged Arc Welding (SAW) and Gas Tungsten Arc Welding (GTAW). The influence of several parameters on FAC of welds is examined: welding method, chromium content and temperature. For weld assemblies, only the impact of chromium content is studied. All the tests are conducted in ammonia medium at pH 9.0 and oxygen concentration lower then 1 ppb. Chemical parameters, as the pH, the conductivity and oxygen concentration, are measured in situ during the test and surface characterizations are performed after the test. The results show that, with more than 0.15% chromium, no FAC is detected on the weld metal, which is similar to the base metal behaviour. For the same and lower chromium content, the two types of metal have the same FAC rate. Concerning the temperature effect, for both metals FAC rate decreases with temperature increase above 150°C. Below 150 °C, their behaviour seems to be different. For weld assemblies, the study of different configurations shows that the chromium content is the main parameter affecting the behaviour of the specimens. Additional tests and modeling studies will be conducted in order to complete the results.

Single-mode single-frequency high peak power all-fiber MOPA at 1550 nm

NASA Astrophysics Data System (ADS)

Kotov, L. V.; Likhachev, M. E.; Bubnov, M. M.; Paramonov, V. M.; Belovolov, M. I.; Lipatov, D. S.; Guryanov, A. N.

2014-10-01

In this Report, we present a record-high-peak-power single-frequency master oscillator power amplifier (MOPA) system based on a newly developed double-clad large-mode-area Yb-free Er-doped fiber (DC-LMA-EDF). A fiber Bragg grating wavelength-stabilized fiber-coupled diode laser at λ=1551 nm with ~2 MHz spectral width was used as the master oscillator. Its radiation was externally modulated with a 5 kHz repetition rate and 92 ns pulse duration and then amplified in a core-pumped Er-doped fiber amplifier up to an average power of 4 mW. The amplified spontaneous emission (ASE) generated at the last preamplifier stage was suppressed by a narrow-band (0.7 nm) DWDM filter. The last MOPA stage was based on the recently developed single-mode DC-LMA-EDF with a mode field diameter of 25 microns and pump clad-absorption of 3 dB/m at λ=980 nm. The pump and the signal were launched into this fiber through a commercial pump combiner in a co-propagating amplifier scheme. At first, we used a 3-m long DC-LMAEDF. In such configuration, a peak power of 800 W was achieved at the output of the amplifier together with a ~ 12 % pump conversion slope efficiency. Further power scaling was limited by SBS. After that we shortened the fiber length to 1 m. As a result, owing to large unabsorbed pump power, the efficiency decreased to ~5 %. However, a peak power of more than 3.5 kW was obtained before the SBS threshold. In this case, the pulse shape changed and its duration decreased to ~60 ns owing to inversion depletion after propagation of the forward front of the pulse. To the best of our knowledge, the peak power of more than 3.5 kW reported here is the highest value ever published for a single-frequency single-mode silica-based fiber laser system operating near λ=1550 nm.

Dietary patterns at 4 years old: Association with appetite-related eating behaviours in 7 year-old children.

PubMed

Albuquerque, Gabriela; Lopes, Carla; Durão, Catarina; Severo, Milton; Moreira, Pedro; Oliveira, Andreia

2018-02-01

A possible relationship between children's dietary intake and certain aspects of eating behaviours has been documented, but most studies are cross-sectional and do not consider the complexity of the diet. The aim of this study was to quantify the association between dietary patterns established at 4 years old and appetite-related eating behaviours identified at 7 years old. Participants are children from the Generation XXI population-based birth cohort. Trained interviewers collected data at birth, 4 and 7 years old on socio-demographics, health and lifestyles, and anthropometrics. At 4 years old, diet was assessed by a Food Frequency Questionnaire and three dietary patterns were identified by Latent Class Analysis: 'Healthier', 'Snacking' and 'Energy Dense Foods' (EDF). A Portuguese version of the original Children's Eating Behaviour Questionnaire (CEBQ) was self-completed by mothers at 7 year-old. This version has previously shown good psychometric properties and the 8 CEBQ sub-domains were combined into two wider dimensions: Appetite Restraint and Appetite Disinhibition. Generalized linear models were used to estimate the associations after adjustment for maternal characteristics (n = 4358). Interaction effects were tested. Children belonging to the 'Snacking' (β = 0.329, 95%CI: 0.265; 0.393) and to the 'EDF' (β = 0.138, 95%CI: 0.098; 0.179) dietary patterns at 4 years old scored increasingly higher, respectively, on Appetite Restraint and Appetite Disinhibition dimensions at 7 years old, comparatively to children in the 'Healthier' dietary pattern. Maternal BMI before pregnancy modified the 'Snacking' pattern associations; they were stronger in children from underweight/normal weight mothers for Appetite Restraint and present only among overweight/obese mothers for Appetite Disinhibition. This study suggests that children following less healthy dietary patterns early in life have more often disordered eating behaviours in later childhood. Maternal weight status may influence these associations. Copyright © 2016 Elsevier Ltd and European Society for Clinical Nutrition and Metabolism. All rights reserved.

Surface effects in the unitary Fermi gas

NASA Astrophysics Data System (ADS)

Salasnich, L.; Ancilotto, F.; Toigo, F.

2010-01-01

We study the extended Thomas-Fermi (ETF) density functional of the superfluid unitary Fermi gas. This functional includes a gradient term which is essential to describe accurately the surface effects of the system, in particular with a small number of atoms, where the Thomas-Fermi (local density) approximation fails. We find that our ETF functional gives density profiles which are in good agreement with recent Monte Carlo results and also with a more sophisticated superfluid density functional based on Bogoliubov-de Gennes equations. In addition, by using extended hydrodynamics equations of superfluids, we calculate the frequencies of collective surface oscillations of the unitary Fermi gas, showing that quadrupole and octupole modes strongly depend on the number of trapped atoms.

First principle study of transport properties of a graphene nano structure

NASA Astrophysics Data System (ADS)

Kumar, Naveen; Sharma, Munish; Sharma, Jyoti Dhar; Ahluwalia, P. K.

2013-06-01

The first principle quantum transport calculations have been performed for graphene using Tran SIESTA which calculates transport properties using nonequilibrium Green's function method in conjunction with density-functional theory. Transmission functions, electron density of states and current-voltage characteristic have been calculated for a graphene nano structure using graphene electrodes. Transmission function, density of states and projected density of states show a discrete band structure which varies with applied voltage. The value of current is very low for applied voltage between 0.0 V to 5.0 V and lies in the range of pico ampere. In the V-I characteristic current shows non-linear fluctuating pattern with increase in voltage.

Optimal atomic structure of amorphous silicon obtained from density functional theory calculations

NASA Astrophysics Data System (ADS)

Pedersen, Andreas; Pizzagalli, Laurent; Jónsson, Hannes

2017-06-01

Atomic structure of amorphous silicon consistent with several reported experimental measurements has been obtained from annealing simulations using electron density functional theory calculations and a systematic removal of weakly bound atoms. The excess energy and density with respect to the crystal are well reproduced in addition to radial distribution function, angular distribution functions, and vibrational density of states. No atom in the optimal configuration is locally in a crystalline environment as deduced by ring analysis and common neighbor analysis, but coordination defects are present at a level of 1%-2%. The simulated samples provide structural models of this archetypal disordered covalent material without preconceived notion of the atomic ordering or fitting to experimental data.

Dynamic Density: An Air Traffic Management Metric

NASA Technical Reports Server (NTRS)

Laudeman, I. V.; Shelden, S. G.; Branstrom, R.; Brasil, C. L.

1998-01-01

The definition of a metric of air traffic controller workload based on air traffic characteristics is essential to the development of both air traffic management automation and air traffic procedures. Dynamic density is a proposed concept for a metric that includes both traffic density (a count of aircraft in a volume of airspace) and traffic complexity (a measure of the complexity of the air traffic in a volume of airspace). It was hypothesized that a metric that includes terms that capture air traffic complexity will be a better measure of air traffic controller workload than current measures based only on traffic density. A weighted linear dynamic density function was developed and validated operationally. The proposed dynamic density function includes a traffic density term and eight traffic complexity terms. A unit-weighted dynamic density function was able to account for an average of 22% of the variance in observed controller activity not accounted for by traffic density alone. A comparative analysis of unit weights, subjective weights, and regression weights for the terms in the dynamic density equation was conducted. The best predictor of controller activity was the dynamic density equation with regression-weighted complexity terms.

Density Functional Calculations for the Neutron Star Matter at Subnormal Density

NASA Astrophysics Data System (ADS)

Kashiwaba, Yu; Nakatsukasa, Takashi

The pasta phases of nuclear matter, whose existence is suggested at low density, may influence observable properties of neutron stars. In order to investigate properties of the neutron star matter, we calculate self-consistent solutions for the ground states of slab-like phase using the microscopic density functional theory with Bloch wave functions. The calculations are performed at each point of fixed average density and proton fraction (\\bar{ρ },Yp), varying the lattice constant of the unit cell. For small Yp values, the dripped neutrons emerge in the ground state, while the protons constitute the slab (crystallized) structure. The shell effect of protons affects the thickness of the slab nuclei.

Density-functional expansion methods: Grand challenges.

PubMed

Giese, Timothy J; York, Darrin M

2012-03-01

We discuss the source of errors in semiempirical density functional expansion (VE) methods. In particular, we show that VE methods are capable of well-reproducing their standard Kohn-Sham density functional method counterparts, but suffer from large errors upon using one or more of these approximations: the limited size of the atomic orbital basis, the Slater monopole auxiliary basis description of the response density, and the one- and two-body treatment of the core-Hamiltonian matrix elements. In the process of discussing these approximations and highlighting their symptoms, we introduce a new model that supplements the second-order density-functional tight-binding model with a self-consistent charge-dependent chemical potential equalization correction; we review our recently reported method for generalizing the auxiliary basis description of the atomic orbital response density; and we decompose the first-order potential into a summation of additive atomic components and many-body corrections, and from this examination, we provide new insights and preliminary results that motivate and inspire new approximate treatments of the core-Hamiltonian.

Data Compilation for AGR-3/4 Designed-to-Fail (DTF) Fuel Particle Batch LEU04-02DTF

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

Hunn, John D; Miller, James Henry

2008-10-01

This document is a compilation of coating and characterization data for the AGR-3/4 designed-to-fail (DTF) particles. The DTF coating is a high density, high anisotropy pyrocarbon coating of nominal 20 {micro}m thickness that is deposited directly on the kernel. The purpose of this coating is to fail early in the irradiation, resulting in a controlled release of fission products which can be analyzed to provide data on fission product transport. A small number of DTF particles will be included with standard TRISO driver fuel particles in the AGR-3 and AGR-4 compacts. The ORNL Coated Particle Fuel Development Laboratory 50-mm diametermore » fluidized bed coater was used to coat the DTF particles. The coatings were produced using procedures and process parameters that were developed in an earlier phase of the project as documented in 'Summary Report on the Development of Procedures for the Fabrication of AGR-3/4 Design-to-Fail Particles', ORNL/TM-2008/161. Two coating runs were conducted using the approved coating parameters. NUCO425-06DTF was a final process qualification batch using natural enrichment uranium carbide/uranium oxide (UCO) kernels. After the qualification run, LEU04-02DTF was produced using low enriched UCO kernels. Both runs were inspected and determined to meet the specifications for DTF particles in section 5 of the AGR-3 & 4 Fuel Product Specification (EDF-6638, Rev.1). Table 1 provides a summary of key properties of the DTF layer. For comparison purposes, an archive sample of DTF particles produced by General Atomics was characterized using identical methods. This data is also summarized in Table 1.« less

Site-occupation embedding theory using Bethe ansatz local density approximations

NASA Astrophysics Data System (ADS)

Senjean, Bruno; Nakatani, Naoki; Tsuchiizu, Masahisa; Fromager, Emmanuel

2018-06-01

Site-occupation embedding theory (SOET) is an alternative formulation of density functional theory (DFT) for model Hamiltonians where the fully interacting Hubbard problem is mapped, in principle exactly, onto an impurity-interacting (rather than a noninteracting) one. It provides a rigorous framework for combining wave-function (or Green function)-based methods with DFT. In this work, exact expressions for the per-site energy and double occupation of the uniform Hubbard model are derived in the context of SOET. As readily seen from these derivations, the so-called bath contribution to the per-site correlation energy is, in addition to the latter, the key density functional quantity to model in SOET. Various approximations based on Bethe ansatz and perturbative solutions to the Hubbard and single-impurity Anderson models are constructed and tested on a one-dimensional ring. The self-consistent calculation of the embedded impurity wave function has been performed with the density-matrix renormalization group method. It has been shown that promising results are obtained in specific regimes of correlation and density. Possible further developments have been proposed in order to provide reliable embedding functionals and potentials.

Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT.

PubMed

Frau, Juan; Glossman-Mitnik, Daniel

2018-03-02

This computational study presents the assessment of eleven density functionals that include CAM-B3LYP, LC-wPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, wB97, wB97X and wB97XD related to the Def2TZVP basis sets together with the Solvation Model Density (SMD) solvation model in calculating the molecular properties and structure of the Blue-G1 intermediate melanoidin pigment. The chemical reactivity descriptors for the system are calculated via the conceptual Density Functional Theory (DFT). The choice of the active sites related to the nucleophilic, electrophilic, as well as radical attacks is made by linking them with the Fukui function indices, the electrophilic Parr functions and the condensed dual descriptor Δ f ( r ) . The prediction of the maximum absorption wavelength tends to be considerably accurate relative to its experimental value. The study found the MN12SX and N12SX density functionals to be the most appropriate density functionals in predicting the chemical reactivity of the studied molecule.

An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems

NASA Astrophysics Data System (ADS)

Xu, Xin; Zhang, Qingsong; Muller, Richard P.; Goddard, William A.

2005-01-01

We derive here the form for the exact exchange energy density for a density that decays with Gaussian-type behavior at long range. This functional is intermediate between the B88 and the PW91 exchange functionals. Using this modified functional to match the form expected for Gaussian densities, we propose the X3LYP extended functional. We find that X3LYP significantly outperforms Becke three parameter Lee-Yang-Parr (B3LYP) for describing van der Waals and hydrogen bond interactions, while performing slightly better than B3LYP for predicting heats of formation, ionization potentials, electron affinities, proton affinities, and total atomic energies as validated with the extended G2 set of atoms and molecules. Thus X3LYP greatly enlarges the field of applications for density functional theory. In particular the success of X3LYP in describing the water dimer (with Re and De within the error bars of the most accurate determinations) makes it an excellent candidate for predicting accurate ligand-protein and ligand-DNA interactions.

A density difference based analysis of orbital-dependent exchange-correlation functionals

NASA Astrophysics Data System (ADS)

Grabowski, Ireneusz; Teale, Andrew M.; Fabiano, Eduardo; Śmiga, Szymon; Buksztel, Adam; Della Sala, Fabio

2014-03-01

We present a density difference based analysis for a range of orbital-dependent Kohn-Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio wave function calculations. Particular attention is paid to the quality of approximations to the exchange-only optimised effective potential (OEP) approach: we consider both the localised Hartree-Fock as well as the Krieger-Li-Iafrate methods. Analysis of density differences at the exchange-only level reveals the impact of the approximations on the resulting electronic densities. These differences are further quantified in terms of the ground state energies, frontier orbital energy differences and highest occupied orbital energies obtained. At the correlated level, an OEP approach based on a perturbative second-order correlation energy expression is shown to deliver results comparable with those from traditional wave function approaches, making it suitable for use as a benchmark against which to compare standard density functional approximations.

Tunable non-interacting free-energy functionals: development and applications to low-density aluminum

NASA Astrophysics Data System (ADS)

Trickey, Samuel; Karasiev, Valentin

We introduce the concept of tunable orbital-free non-interacting free-energy density functionals and present a generalized gradient approximation (GGA) with a subset of parameters defined from constraints and a few free parameters. Those free parameters are tuned to reproduce reference Kohn-Sham (KS) static-lattice pressures for Al at T=8 kK for bulk densities between 0.6 and 2 g/cm3. The tuned functional then is used in OF molecular dynamics (MD) simulations for Al with densities between 0.1 and 2 g/cm3 and T between 6 and 50 kK to calculate the equation of state and generate configurations for electrical conductivity calculations. The tunable functional produces accurate results. Computationally it is very effective especially at elevated temperature. Kohn-Shiam calculations for such low densities are affordable only up to T=10 kK, while other OF approximations, including two-point functionals, fail badly in that regime. Work supported by US DoE Grant DE-SC0002139.

Metal-ligand delocalization and spin density in the CuCl2 and [CuCl4](2-) molecules: Some insights from wave function theory.

PubMed

Giner, Emmanuel; Angeli, Celestino

2015-09-28

The aim of this paper is to unravel the physical phenomena involved in the calculation of the spin density of the CuCl2 and [CuCl4](2-) systems using wave function methods. Various types of wave functions are used here, both variational and perturbative, to analyse the effects impacting the spin density. It is found that the spin density on the chlorine ligands strongly depends on the mixing between two types of valence bond structures. It is demonstrated that the main difficulties found in most of the previous studies based on wave function methods come from the fact that each valence bond structure requires a different set of molecular orbitals and that using a unique set of molecular orbitals in a variational procedure leads to the removal of one of them from the wave function. Starting from these results, a method to compute the spin density at a reasonable computational cost is proposed.

Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach.

PubMed

Orms, Natalie; Rehn, Dirk R; Dreuw, Andreas; Krylov, Anna I

2018-02-13

Density-based wave function analysis enables unambiguous comparisons of the electronic structure computed by different methods and removes ambiguity of orbital choices. We use this tool to investigate the performance of different spin-flip methods for several prototypical diradicals and triradicals. In contrast to previous calibration studies that focused on energy gaps between high- and low spin-states, we focus on the properties of the underlying wave functions, such as the number of effectively unpaired electrons. Comparison of different density functional and wave function theory results provides insight into the performance of the different methods when applied to strongly correlated systems such as polyradicals. We show that canonical molecular orbitals for species like large copper-containing diradicals fail to correctly represent the underlying electronic structure due to highly non-Koopmans character, while density-based analysis of the same wave function delivers a clear picture of the bonding pattern.

Orthogonality of embedded wave functions for different states in frozen-density embedding theory

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

Zech, Alexander; Wesolowski, Tomasz A.; Aquilante, Francesco

2015-10-28

Other than lowest-energy stationary embedded wave functions obtained in Frozen-Density Embedding Theory (FDET) [T. A. Wesolowski, Phys. Rev. A 77, 012504 (2008)] can be associated with electronic excited states but they can be mutually non-orthogonal. Although this does not violate any physical principles — embedded wave functions are only auxiliary objects used to obtain stationary densities — working with orthogonal functions has many practical advantages. In the present work, we show numerically that excitation energies obtained using conventional FDET calculations (allowing for non-orthogonality) can be obtained using embedded wave functions which are strictly orthogonal. The used method preserves the mathematicalmore » structure of FDET and self-consistency between energy, embedded wave function, and the embedding potential (they are connected through the Euler-Lagrange equations). The orthogonality is built-in through the linearization in the embedded density of the relevant components of the total energy functional. Moreover, we show formally that the differences between the expectation values of the embedded Hamiltonian are equal to the excitation energies, which is the exact result within linearized FDET. Linearized FDET is shown to be a robust approximation for a large class of reference densities.« less

Density-functional theory based on the electron distribution on the energy coordinate

NASA Astrophysics Data System (ADS)

Takahashi, Hideaki

2018-03-01

We developed an electronic density functional theory utilizing a novel electron distribution n(ɛ) as a basic variable to compute ground state energy of a system. n(ɛ) is obtained by projecting the electron density n({\\boldsymbol{r}}) defined on the space coordinate {\\boldsymbol{r}} onto the energy coordinate ɛ specified with the external potential {\\upsilon }ext}({\\boldsymbol{r}}) of interest. It was demonstrated that the Kohn-Sham equation can also be formulated with the exchange-correlation functional E xc[n(ɛ)] that employs the density n(ɛ) as an argument. It turned out an exchange functional proposed in our preliminary development suffices to describe properly the potential energies of several types of chemical bonds with comparable accuracies to the corresponding functional based on local density approximation. As a remarkable feature of the distribution n(ɛ) it inherently involves the spatially non-local information of the exchange hole at the bond dissociation limit in contrast to conventional approximate functionals. By taking advantage of this property we also developed a prototype of the static correlation functional E sc including no empirical parameters, which showed marked improvements in describing the dissociations of covalent bonds in {{{H}}}2,{{{C}}}2{{{H}}}4 and {CH}}4 molecules.

Accuracy of electron densities obtained via Koopmans-compliant hybrid functionals

NASA Astrophysics Data System (ADS)

Elmaslmane, A. R.; Wetherell, J.; Hodgson, M. J. P.; McKenna, K. P.; Godby, R. W.

2018-04-01

We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving the many-electron Schrödinger equation. We determine the admixture of Hartree-Fock exchange to approximate exchange-correlation in our hybrid functional via one of several physically justified constraints, including the generalized Koopmans' theorem. We find that hybrid functionals yield strikingly accurate electron densities and gaps in both exchange-dominated and correlated systems. We also discuss the role of the screened Fock operator in the success of hybrid functionals.

Exchange Energy Density Functionals that reproduce the Linear Response Function of the Free Electron Gas

NASA Astrophysics Data System (ADS)

García-Aldea, David; Alvarellos, J. E.

2009-03-01

We present several nonlocal exchange energy density functionals that reproduce the linear response function of the free electron gas. These nonlocal functionals are constructed following a similar procedure used previously for nonlocal kinetic energy density functionals by Chac'on-Alvarellos-Tarazona, Garc'ia-Gonz'alez et al., Wang-Govind-Carter and Garc'ia-Aldea-Alvarellos. The exchange response function is not known but we have used the approximate response function developed by Utsumi and Ichimaru, even we must remark that the same ansatz can be used to reproduce any other response function with the same scaling properties. We have developed two families of new nonlocal functionals: one is constructed with a mathematical structure based on the LDA approximation -- the Dirac functional for the exchange - and for the second one the structure of the second order gradient expansion approximation is took as a model. The functionals are constructed is such a way that they can be used in localized systems (using real space calculations) and in extended systems (using the momentum space, and achieving a quasilinear scaling with the system size if a constant reference electron density is defined).

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

DTIC Science & Technology

2017-05-05

dependent density functional theory (TD-DFT). The size of the clusters considered is relatively large compared to those considered in previous studies...are characterized by many different geometries, which potentially can be optimized with respect to specific materials design criteria, i.e., molecular...SixOy molecular clusters using density functional theory (DFT). The size of the clusters considered, however, is relatively large compared to those

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.

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.

Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF

NASA Astrophysics Data System (ADS)

Li, Chen; Requist, Ryan; Gross, E. K. U.

2018-02-01

We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an abrupt change in the ground state electronic distribution due to an electron transfer at a critical bond length R = Rc, where an avoided crossing of the lowest adiabatic potential energy surfaces calls the validity of the Born-Oppenheimer approximation into doubt. Modeling the R-dependent electronic structure of LiF within a two-site Hubbard model, we find that nonadiabatic electron-nuclear coupling produces a sizable elongation of the critical Rc by 0.5 bohr. This effect is very accurately captured by a simple and rigorously derived correction, with an M-1 prefactor, to the exchange-correlation potential in density functional theory, M = reduced nuclear mass. Since this nonadiabatic term depends on gradients of the nuclear wave function and conditional electronic density, ∇Rχ(R) and ∇Rn(r, R), it couples the Kohn-Sham equations at neighboring R points. Motivated by an observed localization of nonadiabatic effects in nuclear configuration space, we propose a local conditional density approximation—an approximation that reduces the search for nonadiabatic density functionals to the search for a single function y(n).

Investigation of estimators of probability density functions

NASA Technical Reports Server (NTRS)

Speed, F. M.

1972-01-01

Four research projects are summarized which include: (1) the generation of random numbers on the IBM 360/44, (2) statistical tests used to check out random number generators, (3) Specht density estimators, and (4) use of estimators of probability density functions in analyzing large amounts of data.

Developing Thermal Density Functional Theory Using the Asymmetric Hubbard Dimer

NASA Astrophysics Data System (ADS)

Smith, Justin Clifford

In this dissertation, I introduce both ground-state and thermal density functional theory. Throughout I use the asymmetric two-site Hubbard model, called the Hubbard dimer for short, to better understand and/or develop these theories. This model is used because it can be solved analytically and it contains all the necessary physics while still being conceptually simple enough to tease apart the various aspects of density functional theory. Ground-state density functional theory has seen broad use in many disciplines including physics, chemistry, geology, and material science and has led to a number of important physical and technological successes. In the first two chapters I elucidate the behavior of the ground-state theory using the Hubbard dimer. The simplicity of the model allows me to showcase aspects of the theory that are common points of confusion within the electronic structure community, e.g. the fundamental gap problem. The next two chapters focus on thermal density functional theory which has been coming to prominence as the study of warm dense matter has become a growing interest at the national laboratories and in the astronomical body community. The Hubbard dimer allows me to do the first ever exact thermal density functional theory calculation. In this work I am better able to understand the approximations used in thermal density functional theory and can point to why they succeed and fail. This also allows me to illustrate old conditions and derive new ones. I conclude with an overview of the work and a few different directions in which the asymmetric Hubbard dimer could be used further.

Density functional theory for d- and f-electron materials and compounds

DOE PAGES

Mattson, Ann E.; Wills, John M.

2016-02-12

Here, the fundamental requirements for a computationally tractable Density Functional Theory-based method for relativistic f- and (nonrelativistic) d-electron materials and compounds are presented. The need for basing the Kohn–Sham equations on the Dirac equation is discussed. The full Dirac scheme needs exchange-correlation functionals in terms of four-currents, but ordinary functionals, using charge density and spin-magnetization, can be used in an approximate Dirac treatment. The construction of a functional that includes the additional confinement physics needed for these materials is illustrated using the subsystem-functional scheme. If future studies show that a full Dirac, four-current based, exchange-correlation functional is needed, the subsystemmore » functional scheme is one of the few schemes that can still be used for constructing functional approximations.« less

Cell size and wall dimensions drive distinct variability of earlywood and latewood density in Northern Hemisphere conifers.

PubMed

Björklund, Jesper; Seftigen, Kristina; Schweingruber, Fritz; Fonti, Patrick; von Arx, Georg; Bryukhanova, Marina V; Cuny, Henri E; Carrer, Marco; Castagneri, Daniele; Frank, David C

2017-11-01

Interannual variability of wood density - an important plant functional trait and environmental proxy - in conifers is poorly understood. We therefore explored the anatomical basis of density. We hypothesized that earlywood density is determined by tracheid size and latewood density by wall dimensions, reflecting their different functional tasks. To determine general patterns of variability, density parameters from 27 species and 349 sites across the Northern Hemisphere were correlated to tree-ring width parameters and local climate. We performed the same analyses with density and width derived from anatomical data comprising two species and eight sites. The contributions of tracheid size and wall dimensions to density were disentangled with sensitivity analyses. Notably, correlations between density and width shifted from negative to positive moving from earlywood to latewood. Temperature responses of density varied intraseasonally in strength and sign. The sensitivity analyses revealed tracheid size as the main determinant of earlywood density, while wall dimensions become more influential for latewood density. Our novel approach of integrating detailed anatomical data with large-scale tree-ring data allowed us to contribute to an improved understanding of interannual variations of conifer growth and to illustrate how conifers balance investments in the competing xylem functions of hydraulics and mechanical support. © 2017 The Authors. New Phytologist © 2017 New Phytologist Trust.

Course 4: Density Functional Theory, Methods, Techniques, and Applications

NASA Astrophysics Data System (ADS)

Chrétien, S.; Salahub, D. R.

Contents 1 Introduction 2 Density functional theory 2.1 Hohenberg and Kohn theorems 2.2 Levy's constrained search 2.3 Kohn-Sham method 3 Density matrices and pair correlation functions 4 Adiabatic connection or coupling strength integration 5 Comparing and constrasting KS-DFT and HF-CI 6 Preparing new functionals 7 Approximate exchange and correlation functionals 7.1 The Local Spin Density Approximation (LSDA) 7.2 Gradient Expansion Approximation (GEA) 7.3 Generalized Gradient Approximation (GGA) 7.4 meta-Generalized Gradient Approximation (meta-GGA) 7.5 Hybrid functionals 7.6 The Optimized Effective Potential method (OEP) 7.7 Comparison between various approximate functionals 8 LAP correlation functional 9 Solving the Kohn-Sham equations 9.1 The Kohn-Sham orbitals 9.2 Coulomb potential 9.3 Exchange-correlation potential 9.4 Core potential 9.5 Other choices and sources of error 9.6 Functionality 10 Applications 10.1 Ab initio molecular dynamics for an alanine dipeptide model 10.2 Transition metal clusters: The ecstasy, and the agony... 10.3 The conversion of acetylene to benzene on Fe clusters 11 Conclusions

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.

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.

PubMed

Gagliardi, Laura; Truhlar, Donald G; Li Manni, Giovanni; Carlson, Rebecca K; Hoyer, Chad E; Bao, Junwei Lucas

2017-01-17

The electronic energy of a system provides the Born-Oppenheimer potential energy for internuclear motion and thus determines molecular structure and spectra, bond energies, conformational energies, reaction barrier heights, and vibrational frequencies. The development of more efficient and more accurate ways to calculate the electronic energy of systems with inherently multiconfigurational electronic structure is essential for many applications, including transition metal and actinide chemistry, systems with partially broken bonds, many transition states, and most electronically excited states. Inherently multiconfigurational systems are called strongly correlated systems or multireference systems, where the latter name refers to the need for using more than one ("multiple") configuration state function to provide a good zero-order reference wave function. This Account describes multiconfiguration pair-density functional theory (MC-PDFT), which was developed as a way to combine the advantages of wave function theory (WFT) and density functional theory (DFT) to provide a better treatment of strongly correlated systems. First we review background material: the widely used Kohn-Sham DFT (which uses only a single Slater determinant as reference wave function), multiconfiguration WFT methods that treat inherently multiconfigurational systems based on an active space, and previous attempts to combine multiconfiguration WFT with DFT. Then we review the formulation of MC-PDFT. It is a generalization of Kohn-Sham DFT in that the electron kinetic energy and classical electrostatic energy are calculated from a reference wave function, while the rest of the energy is obtained from a density functional. However, there are two main differences with respent to Kohn-Sham DFT: (i) The reference wave function is multiconfigurational rather than being a single Slater determinant. (ii) The density functional is a function of the total density and the on-top pair density rather than being a function of the spin-up and spin-down densities. In work carried out so far, the multiconfigurational wave function is a multiconfiguration self-consistent-field wave function. The new formulation has the advantage that the reference wave function has the correct spatial and spin symmetry and can describe bond dissociation (of both single and multiple bonds) and electronic excitations in a formally and physically correct way. We then review the formulation of density functionals in terms of the on-top pair density. Finally we review successful applications of the theory to bond energies and bond dissociation potential energy curves of main-group and transition metal bonds, to barrier heights (including pericyclic reactions), to proton affinities, to the hydrogen bond energy of water dimer, to ground- and excited-state charge transfer, to valence and Rydberg excitations of molecules, and to singlet-triplet splittings of radicals. We find that that MC-PDFT can give accurate results not only with complete-active-space multiconfiguration wave functions but also with generalized-active-space multiconfiguration wave functions, which are practical for larger numbers of active electrons and active orbitals than are complete-active-space wave functions. The separated-pair approximation, which is a special case of generalized active space self-consistent-field theory, is especially promising. MC-PDFT, because it requires much less computer time and storage than pure WFT methods, has the potential to open larger and more complex strongly correlated systems to accurate simulation.

Thermodynamics of technetium: Reconciling theory and experiment using density functional perturbation analysis

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

Weck, Philippe F.; Kim, Eunja

The structure, lattice dynamics and thermodynamic properties of bulk technetium were investigated within the framework of density functional theory. The phonon density of states spectrum computed with density functional perturbation theory closely matches inelastic coherent neutron scattering measurements. The thermal properties of technetium were derived from phonon frequencies calculated within the quasi-harmonic approximation (QHA), which introduces a volume dependence of phonon frequencies as a part of the anharmonic effect. As a result, the predicted thermal expansion and isobaric heat capacity of technetium are in excellent agreement with available experimental data for temperatures up to ~1600 K.

Thermodynamics of technetium: Reconciling theory and experiment using density functional perturbation analysis

DOE PAGES

Weck, Philippe F.; Kim, Eunja

2015-06-11

The structure, lattice dynamics and thermodynamic properties of bulk technetium were investigated within the framework of density functional theory. The phonon density of states spectrum computed with density functional perturbation theory closely matches inelastic coherent neutron scattering measurements. The thermal properties of technetium were derived from phonon frequencies calculated within the quasi-harmonic approximation (QHA), which introduces a volume dependence of phonon frequencies as a part of the anharmonic effect. As a result, the predicted thermal expansion and isobaric heat capacity of technetium are in excellent agreement with available experimental data for temperatures up to ~1600 K.

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).

Density-functional expansion methods: evaluation of LDA, GGA, and meta-GGA functionals and different integral approximations.

PubMed

Giese, Timothy J; York, Darrin M

2010-12-28

We extend the Kohn-Sham potential energy expansion (VE) to include variations of the kinetic energy density and use the VE formulation with a 6-31G* basis to perform a "Jacob's ladder" comparison of small molecule properties using density functionals classified as being either LDA, GGA, or meta-GGA. We show that the VE reproduces standard Kohn-Sham DFT results well if all integrals are performed without further approximation, and there is no substantial improvement in using meta-GGA functionals relative to GGA functionals. The advantages of using GGA versus LDA functionals becomes apparent when modeling hydrogen bonds. We furthermore examine the effect of using integral approximations to compute the zeroth-order energy and first-order matrix elements, and the results suggest that the origin of the short-range repulsive potential within self-consistent charge density-functional tight-binding methods mainly arises from the approximations made to the first-order matrix elements.

The correlation function for density perturbations in an expanding universe. IV - The evolution of the correlation function. [galaxy distribution

NASA Technical Reports Server (NTRS)

Mcclelland, J.; Silk, J.

1979-01-01

The evolution of the two-point correlation function for the large-scale distribution of galaxies in an expanding universe is studied on the assumption that the perturbation densities lie in a Gaussian distribution centered on any given mass scale. The perturbations are evolved according to the Friedmann equation, and the correlation function for the resulting distribution of perturbations at the present epoch is calculated. It is found that: (1) the computed correlation function gives a satisfactory fit to the observed function in cosmological models with a density parameter (Omega) of approximately unity, provided that a certain free parameter is suitably adjusted; (2) the power-law slope in the nonlinear regime reflects the initial fluctuation spectrum, provided that the density profile of individual perturbations declines more rapidly than the -2.4 power of distance; and (3) both positive and negative contributions to the correlation function are predicted for cosmological models with Omega less than unity.

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.

Neuroanatomical Predictors of Functional Outcome in Individuals at Ultra-High Risk for Psychosis.

PubMed

Reniers, Renate L E P; Lin, Ashleigh; Yung, Alison R; Koutsouleris, Nikolaos; Nelson, Barnaby; Cropley, Vanessa L; Velakoulis, Dennis; McGorry, Patrick D; Pantelis, Christos; Wood, Stephen J

2017-03-01

Most individuals at ultra-high risk (UHR) for psychosis do not transition to frank illness. Nevertheless, many have poor clinical outcomes and impaired psychosocial functioning. This study used voxel-based morphometry to investigate if baseline grey and white matter brain densities at identification as UHR were associated with functional outcome at medium- to long-term follow-up. Participants were help-seeking UHR individuals (n = 109, 54M:55F) who underwent magnetic resonance imaging at baseline; functional outcome was assessed an average of 9.2 years later. Primary analysis showed that lower baseline grey matter density, but not white matter density, in bilateral frontal and limbic areas, and left cerebellar declive were associated with poorer functional outcome (Social and Occupational Functioning Assessment Scale [SOFAS]). These findings were independent of transition to psychosis or persistence of the at-risk mental state. Similar regions were significantly associated with lower self-reported levels of social functioning and increased negative symptoms at follow-up. Exploratory analyses showed that lower baseline grey matter densities in middle and inferior frontal gyri were significantly associated with decline in Global Assessment of Functioning (GAF) score over follow-up. There was no association between baseline grey matter density and IQ or positive symptoms at follow-up. The current findings provide novel evidence that those with the poorest functional outcomes have the lowest grey matter densities at identification as UHR, regardless of transition status or persistence of the at-risk mental state. Replication and validation of these findings may allow for early identification of poor functional outcome and targeted interventions. © The Author 2016. Published by Oxford University Press on behalf of the Maryland Psychiatric Research Center. All rights reserved. For permissions, please email: journals.permissions@oup.com.

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

NASA Astrophysics Data System (ADS)

Mardirossian, Narbe; Head-Gordon, Martin

2015-02-01

A meta-generalized gradient approximation density functional paired with the VV10 nonlocal correlation functional is presented. The functional form is selected from more than 1010 choices carved out of a functional space of almost 1040 possibilities. Raw data come from training a vast number of candidate functional forms on a comprehensive training set of 1095 data points and testing the resulting fits on a comprehensive primary test set of 1153 data points. Functional forms are ranked based on their ability to reproduce the data in both the training and primary test sets with minimum empiricism, and filtered based on a set of physical constraints and an often-overlooked condition of satisfactory numerical precision with medium-sized integration grids. The resulting optimal functional form has 4 linear exchange parameters, 4 linear same-spin correlation parameters, and 4 linear opposite-spin correlation parameters, for a total of 12 fitted parameters. The final density functional, B97M-V, is further assessed on a secondary test set of 212 data points, applied to several large systems including the coronene dimer and water clusters, tested for the accurate prediction of intramolecular and intermolecular geometries, verified to have a readily attainable basis set limit, and checked for grid sensitivity. Compared to existing density functionals, B97M-V is remarkably accurate for non-bonded interactions and very satisfactory for thermochemical quantities such as atomization energies, but inherits the demonstrable limitations of existing local density functionals for barrier heights.

Hartree and Exchange in Ensemble Density Functional Theory: Avoiding the Nonuniqueness Disaster.

PubMed

Gould, Tim; Pittalis, Stefano

2017-12-15

Ensemble density functional theory is a promising method for the efficient and accurate calculation of excitations of quantum systems, at least if useful functionals can be developed to broaden its domain of practical applicability. Here, we introduce a guaranteed single-valued "Hartree-exchange" ensemble density functional, E_{Hx}[n], in terms of the right derivative of the universal ensemble density functional with respect to the coupling constant at vanishing interaction. We show that E_{Hx}[n] is straightforwardly expressible using block eigenvalues of a simple matrix [Eq. (14)]. Specialized expressions for E_{Hx}[n] from the literature, including those involving superpositions of Slater determinants, can now be regarded as originating from the unifying picture presented here. We thus establish a clear and practical description for Hartree and exchange in ensemble systems.

The mean density and two-point correlation function for the CfA redshift survey slices

NASA Technical Reports Server (NTRS)

De Lapparent, Valerie; Geller, Margaret J.; Huchra, John P.

1988-01-01

The effect of large-scale inhomogeneities on the determination of the mean number density and the two-point spatial correlation function were investigated for two complete slices of the extension of the Center for Astrophysics (CfA) redshift survey (de Lapparent et al., 1986). It was found that the mean galaxy number density for the two strips is uncertain by 25 percent, more so than previously estimated. The large uncertainty in the mean density introduces substantial uncertainty in the determination of the two-point correlation function, particularly at large scale; thus, for the 12-deg slice of the CfA redshift survey, the amplitude of the correlation function at intermediate scales is uncertain by a factor of 2. The large uncertainties in the correlation functions might reflect the lack of a fair sample.

New approach to canonical partition functions computation in Nf=2 lattice QCD at finite baryon density

NASA Astrophysics Data System (ADS)

Bornyakov, V. G.; Boyda, D. L.; Goy, V. A.; Molochkov, A. V.; Nakamura, Atsushi; Nikolaev, A. A.; Zakharov, V. I.

2017-05-01

We propose and test a new approach to computation of canonical partition functions in lattice QCD at finite density. We suggest a few steps procedure. We first compute numerically the quark number density for imaginary chemical potential i μq I . Then we restore the grand canonical partition function for imaginary chemical potential using the fitting procedure for the quark number density. Finally we compute the canonical partition functions using high precision numerical Fourier transformation. Additionally we compute the canonical partition functions using the known method of the hopping parameter expansion and compare results obtained by two methods in the deconfining as well as in the confining phases. The agreement between two methods indicates the validity of the new method. Our numerical results are obtained in two flavor lattice QCD with clover improved Wilson fermions.

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.

Density functional study of double ionization energies

NASA Astrophysics Data System (ADS)

Chong, D. P.

2008-02-01

In this paper, double ionization energies (DIEs) of gas-phase atoms and molecules are calculated by energy difference method with density functional theory. To determine the best functional for double ionization energies, we first study 24 main group atoms in the second, third, and fourth periods. An approximation is used in which the electron density is first obtained from a density functional computation with the exchange-correlation potential Vxc known as statistical average of orbital potentials, after which the energy is computed from that density with 59 different exchange-correlation energy functionals Exc. For the 24 atoms, the two best Exc functional providing DIEs with average absolute deviation (AAD) of only 0.25eV are the Perdew-Burke-Ernzerhof functional modified by Hammer et al. [Phys. Rev. B 59, 6413 (1999)] and one known as the Krieger-Chen-Iafrate-Savin functional modified by Krieger et al. (unpublished). Surprisingly, none of the 20 available hybrid functionals is among the top 15 functionals for the DIEs of the 24 atoms. A similar procedure is then applied to molecules, with opposite results: Only hybrid functionals are among the top 15 functionals for a selection of 29molecules. The best Exc functional for the 29molecules is found to be the Becke 1997 functional modified by Wilson et al. [J. Chem. Phys. 115, 9233 (2001)]. With that functional, the AAD from experiment for DIEs of 29molecules is just under 0.5eV. If the two suspected values for C2H2 and Fe(CO)5 are excluded, the AAD improves to 0.32eV. Many other hybrid functionals perform almost as well.

Determination of grain size distribution function using two-dimensional Fourier transforms of tone pulse encoded images

NASA Technical Reports Server (NTRS)

Generazio, E. R.

1986-01-01

Microstructural images may be tone pulse encoded and subsequently Fourier transformed to determine the two-dimensional density of frequency components. A theory is developed relating the density of frequency components to the density of length components. The density of length components corresponds directly to the actual grain size distribution function from which the mean grain shape, size, and orientation can be obtained.

Surface currents associated with external kink modes in tokamak plasmas during a major disruption

NASA Astrophysics Data System (ADS)

Ng, C. S.; Bhattacharjee, A.

2017-10-01

The surface current on the plasma-vacuum interface during a disruption event involving kink instability can play an important role in driving current into the vacuum vessel. However, there have been disagreements over the nature or even the sign of the surface current in recent theoretical calculations based on idealized step-function background plasma profiles. We revisit such calculations by replacing step-function profiles with more realistic profiles characterized by a strong but finite gradient along the radial direction. It is shown that the resulting surface current is no longer a delta-function current density, but a finite and smooth current density profile with an internal structure, concentrated within the region with a strong plasma pressure gradient. Moreover, this current density profile has peaks of both signs, unlike the delta-function case with a sign opposite to, or the same as the plasma current. We show analytically and numerically that such current density can be separated into two parts, with one of them, called the convective current density, describing the transport of the background plasma density by the displacement, and the other part that remains, called the residual current density. It is argued that consideration of both types of current density is important and can resolve past controversies.

A classical density functional theory of ionic liquids.

PubMed

Forsman, Jan; Woodward, Clifford E; Trulsson, Martin

2011-04-28

We present a simple, classical density functional approach to the study of simple models of room temperature ionic liquids. Dispersion attractions as well as ion correlation effects and excluded volume packing are taken into account. The oligomeric structure, common to many ionic liquid molecules, is handled by a polymer density functional treatment. The theory is evaluated by comparisons with simulations, with an emphasis on the differential capacitance, an experimentally measurable quantity of significant practical interest.

Density-dependent covariant energy density functionals

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

Lalazissis, G. A.

2012-10-20

Relativistic nuclear energy density functionals are applied to the description of a variety of nuclear structure phenomena at and away fromstability line. Isoscalar monopole, isovector dipole and isoscalar quadrupole giant resonances are calculated using fully self-consistent relativistic quasiparticle randomphase approximation, based on the relativistic Hartree-Bogoliubovmodel. The impact of pairing correlations on the fission barriers in heavy and superheavy nuclei is examined. The role of pion in constructing desnity functionals is also investigated.

40 CFR Appendix B to Subpart II to... - Maximum Allowable Thinning Rates as a Function of As Supplied VOC Content and Thinner Density

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 10 2010-07-01 2010-07-01 false Maximum Allowable Thinning Rates as a Function of As Supplied VOC Content and Thinner Density B Appendix B to Subpart II to Part 63 Protection of...—Maximum Allowable Thinning Rates as a Function of As Supplied VOC Content and Thinner Density EC01MY92.046 ...

40 CFR Appendix B to Subpart II to... - Maximum Allowable Thinning Rates as a Function of As Supplied VOC Content and Thinner Density

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 11 2012-07-01 2012-07-01 false Maximum Allowable Thinning Rates as a Function of As Supplied VOC Content and Thinner Density B Appendix B to Subpart II to Part 63 Protection of...—Maximum Allowable Thinning Rates as a Function of As Supplied VOC Content and Thinner Density EC01MY92.046 ...

40 CFR Appendix B to Subpart II of... - Maximum Allowable Thinning Rates as a Function of As Supplied VOC Content and Thinner Density

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 11 2014-07-01 2014-07-01 false Maximum Allowable Thinning Rates as a Function of As Supplied VOC Content and Thinner Density B Appendix B to Subpart II of Part 63 Protection of...—Maximum Allowable Thinning Rates as a Function of As Supplied VOC Content and Thinner Density EC01MY92.046 ...

HSE12 implementation in libxc

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

Moussa, Jonathan E.

2013-05-13

This piece of software is a new feature implemented inside an existing open-source library. Specifically, it is a new implementation of a density functional (HSE, short for Heyd-Scuseria-Ernzerhof) for a repository of density functionals, the libxc library. It fixes some numerical problems with existing implementations, as outlined in a scientific paper recently submitted for publication. Density functionals are components of electronic structure simulations, which model properties of electrons inside molecules and crystals.

The non-Gaussian joint probability density function of slope and elevation for a nonlinear gravity wave field. [in ocean surface

NASA Technical Reports Server (NTRS)

Huang, N. E.; Long, S. R.; Bliven, L. F.; Tung, C.-C.

1984-01-01

On the basis of the mapping method developed by Huang et al. (1983), an analytic expression for the non-Gaussian joint probability density function of slope and elevation for nonlinear gravity waves is derived. Various conditional and marginal density functions are also obtained through the joint density function. The analytic results are compared with a series of carefully controlled laboratory observations, and good agreement is noted. Furthermore, the laboratory wind wave field observations indicate that the capillary or capillary-gravity waves may not be the dominant components in determining the total roughness of the wave field. Thus, the analytic results, though derived specifically for the gravity waves, may have more general applications.

A density functional theory for colloids with two multiple bonding associating sites.

PubMed

Haghmoradi, Amin; Wang, Le; Chapman, Walter G

2016-06-22

Wertheim's multi-density formalism is extended for patchy colloidal fluids with two multiple bonding patches. The theory is developed as a density functional theory to predict the properties of an associating inhomogeneous fluid. The equation of state developed for this fluid depends on the size of the patch, and includes formation of cyclic, branched and linear clusters of associated species. The theory predicts the density profile and the fractions of colloids in different bonding states versus the distance from one wall as a function of bulk density and temperature. The predictions from our theory are compared with previous results for a confined fluid with four single bonding association sites. Also, comparison between the present theory and Monte Carlo simulation indicates a good agreement.

Discrete mixture modeling to address genetic heterogeneity in time-to-event regression

PubMed Central

Eng, Kevin H.; Hanlon, Bret M.

2014-01-01

Motivation: Time-to-event regression models are a critical tool for associating survival time outcomes with molecular data. Despite mounting evidence that genetic subgroups of the same clinical disease exist, little attention has been given to exploring how this heterogeneity affects time-to-event model building and how to accommodate it. Methods able to diagnose and model heterogeneity should be valuable additions to the biomarker discovery toolset. Results: We propose a mixture of survival functions that classifies subjects with similar relationships to a time-to-event response. This model incorporates multivariate regression and model selection and can be fit with an expectation maximization algorithm, we call Cox-assisted clustering. We illustrate a likely manifestation of genetic heterogeneity and demonstrate how it may affect survival models with little warning. An application to gene expression in ovarian cancer DNA repair pathways illustrates how the model may be used to learn new genetic subsets for risk stratification. We explore the implications of this model for censored observations and the effect on genomic predictors and diagnostic analysis. Availability and implementation: R implementation of CAC using standard packages is available at https://gist.github.com/programeng/8620b85146b14b6edf8f Data used in the analysis are publicly available. Contact: kevin.eng@roswellpark.org Supplementary information: Supplementary data are available at Bioinformatics online. PMID:24532723

Dynamics of large-diameter water pipes in hydroelectric power plants

NASA Astrophysics Data System (ADS)

Pavić, G.; Chevillotte, F.; Heraud, J.

2017-04-01

An outline is made of physical behaviour of water - filled large pipes. The fluid-wall coupling, the key factor governing the pipe dynamics, is discussed in some detail. Different circumferential pipe modes and the associated cut-on frequencies are addressed from a theoretical as well as practical point of view. Major attention is paid to the breathing mode in view of its importance regarding main dynamic phenomena, such as water hammer. Selected measurement results done at EDF are presented to demonstrate how an external, non-intrusive sensor can detect pressure pulsations of the breathing mode in a pressure pipe. Differences in the pressure measurement using intrusive and non-intrusive sensors reveal the full complexity of large-diameter pipe dynamics.

Industrial research for transmutation scenarios

NASA Astrophysics Data System (ADS)

Camarcat, Noel; Garzenne, Claude; Le Mer, Joël; Leroyer, Hadrien; Desroches, Estelle; Delbecq, Jean-Michel

2011-04-01

This article presents the results of research scenarios for americium transmutation in a 22nd century French nuclear fleet, using sodium fast breeder reactors. We benchmark the americium transmutation benefits and drawbacks with a reference case consisting of a hypothetical 60 GWe fleet of pure plutonium breeders. The fluxes in the various parts of the cycle (reactors, fabrication plants, reprocessing plants and underground disposals) are calculated using EDF's suite of codes, comparable in capabilities to those of other research facilities. We study underground thermal heat load reduction due to americium partitioning and repository area minimization. We endeavor to estimate the increased technical complexity of surface facilities to handle the americium fluxes in special fuel fabrication plants, americium fast burners, special reprocessing shops, handling equipments and transport casks between those facilities.

Lower leg muscle density is independently associated with fall status in community-dwelling older adults.

PubMed

Frank-Wilson, A W; Farthing, J P; Chilibeck, P D; Arnold, C M; Davison, K S; Olszynski, W P; Kontulainen, S A

2016-07-01

Muscle density is a risk factor for fractures in older adults; however, its association with falls is not well described. After adjusting for biologically relevant confounding factors, a unit decrease in muscle density was associated with a 17 % increase in odds of reporting a fall, independent of functional mobility. Falls are the leading cause of injury, disability, and fractures in older adults. Low muscle density (i.e., caused by muscle adiposity) and functional mobility have been identified as risk factors for incident disability and fractures in older adults; however, it is not known if these are also independently associated with falls. The purpose of this study was to explore the associations of muscle density and functional mobility with fall status. Cross-sectional observational study of 183 men and women aged 60-98 years. Descriptive data, including a 12-month fall recall, Timed Up and Go (TUG) test performance, lower leg muscle area, and density. Odds ratio (OR) of being a faller were calculated, adjusted for age, sex, body mass index, general health status, diabetes, and comorbidities. Every mg/cm(3) increase in muscle density (mean 70.2, SD 2.6 mg/cm(3)) independently reduced the odds of being a faller by 19 % (OR 0.81 [95 % CI 0.67 to 0.97]), and every 1 s longer TUG test time (mean 9.8, SD 2.6 s) independently increased the odds by 17 % (OR 1.17 [95 % CI 1.01 to 1.37]). When both muscle density and TUG test time were included in the same model, only age (OR 0.93 [95 % CI 0.87 to 0.99]) and muscle density (OR 0.83 [95 % CI 0.69 to 0.99]) were independently associated with fall status. Muscle density was associated with fall status, independent of functional mobility. Muscle density may compliment functional mobility tests as a biometric outcome for assessing fall risk in well-functioning older adults.

Optimization of Layer Densities for Spacecraft Multilayered Insulation Systems

NASA Technical Reports Server (NTRS)

Johnson, W. L.

2009-01-01

Numerous tests of various multilayer insulation systems have indicated that there are optimal densities for these systems. However, the only method of calculating this optimal density was by a complex physics based algorithm developed by McIntosh. In the 1970's much data were collected on the performance of these insulation systems with many different variables analyzed. All formulas generated included number of layers and layer density as geometric variables in solving for the heat flux, none of them was in a differentiable form for a single geometric variable. It was recently discovered that by converting the equations from heat flux to thermal conductivity using Fourier's Law, the equations became functions of layer density, temperatures, and material properties only. The thickness and number of layers of the blanket were merged into a layer density. These equations were then differentiated with respect to layer density. By setting the first derivative equal to zero, and solving for the layer density, the critical layer density was determined. Taking a second derivative showed that the critical layer density is a minimum in the function and thus the optimum density for minimal heat leak, this is confirmed by plotting the original function. This method was checked and validated using test data from the Multipurpose Hydrogen Testbed which was designed using McIntosh's algorithm.

On Interpreting and Extracting Information from the Cumulative Distribution Function Curve: A New Perspective with Applications

ERIC Educational Resources Information Center

Balasooriya, Uditha; Li, Jackie; Low, Chan Kee

2012-01-01

For any density function (or probability function), there always corresponds a "cumulative distribution function" (cdf). It is a well-known mathematical fact that the cdf is more general than the density function, in the sense that for a given distribution the former may exist without the existence of the latter. Nevertheless, while the…

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.

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.

Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes.

PubMed

Chai, Jeng-Da

2017-01-28

We propose hybrid schemes incorporating exact exchange into thermally assisted-occupation-density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] for an improved description of nonlocal exchange effects. With a few simple modifications, global and range-separated hybrid functionals in Kohn-Sham density functional theory (KS-DFT) can be combined seamlessly with TAO-DFT. In comparison with global hybrid functionals in KS-DFT, the resulting global hybrid functionals in TAO-DFT yield promising performance for systems with strong static correlation effects (e.g., the dissociation of H 2 and N 2 , twisted ethylene, and electronic properties of linear acenes), while maintaining similar performance for systems without strong static correlation effects. Besides, a reasonably accurate description of noncovalent interactions can be efficiently achieved through the inclusion of dispersion corrections in hybrid TAO-DFT. Relative to semilocal density functionals in TAO-DFT, global hybrid functionals in TAO-DFT are generally superior in performance for a wide range of applications, such as thermochemistry, kinetics, reaction energies, and optimized geometries.

r- and K-selection in fluctuating populations is determined by the evolutionary trade-off between two fitness measures: Growth rate and lifetime reproductive success.

PubMed

Engen, Steinar; Saether, Bernt-Erik

2017-01-01

In a stable environment, evolution maximizes growth rates in populations that are not density regulated and the carrying capacity in the case of density regulation. In a fluctuating environment, evolution maximizes a function of growth rate, carrying capacity and environmental variance, tending to r-selection and K-selection under large and small environmental noise, respectively. Here we analyze a model in which birth and death rates depend on density through the same function but with independent strength of density dependence. As a special case, both functions may be linear, corresponding to logistic dynamics. It is shown that evolution maximizes a function of the deterministic growth rate r 0 and the lifetime reproductive success (LRS) R 0 , both defined at small densities, as well as the environmental variance. Under large noise this function is dominated by r 0 and average lifetimes are small, whereas R 0 dominates and lifetimes are larger under small noise. Thus, K-selection is closely linked to selection for large R 0 so that evolution tends to maximize LRS in a stable environment. Consequently, different quantities (r 0 and R 0 ) tend to be maximized at low and high densities, respectively, favoring density-dependent changes in the optimal life history. © 2016 The Author(s). Evolution © 2016 The Society for the Study of Evolution.

Energy density functional on a microscopic basis

NASA Astrophysics Data System (ADS)

Baldo, M.; Robledo, L.; Schuck, P.; Viñas, X.

2010-06-01

In recent years impressive progress has been made in the development of highly accurate energy density functionals, which allow us to treat medium-heavy nuclei. In this approach one tries to describe not only the ground state but also the first relevant excited states. In general, higher accuracy requires a larger set of parameters, which must be carefully chosen to avoid redundancy. Following this line of development, it is unavoidable that the connection of the functional with the bare nucleon-nucleon interaction becomes more and more elusive. In principle, the construction of a density functional from a density matrix expansion based on the effective nucleon-nucleon interaction is possible, and indeed the approach has been followed by few authors. However, to what extent a density functional based on such a microscopic approach can reach the accuracy of the fully phenomenological ones remains an open question. A related question is to establish which part of a functional can be actually derived by a microscopic approach and which part, in contrast, must be left as purely phenomenological. In this paper we discuss the main problems that are encountered when the microscopic approach is followed. To this purpose we will use the method we have recently introduced to illustrate the different aspects of these problems. In particular we will discuss the possible connection of the density functional with the nuclear matter equation of state and the distinct features of finite-size effect typical of nuclei.

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.

Importance of finite-temperature exchange correlation for warm dense matter calculations.

PubMed

Karasiev, Valentin V; Calderín, Lázaro; Trickey, S B

2016-06-01

The effects of an explicit temperature dependence in the exchange correlation (XC) free-energy functional upon calculated properties of matter in the warm dense regime are investigated. The comparison is between the Karasiev-Sjostrom-Dufty-Trickey (KSDT) finite-temperature local-density approximation (TLDA) XC functional [Karasiev et al., Phys. Rev. Lett. 112, 076403 (2014)PRLTAO0031-900710.1103/PhysRevLett.112.076403] parametrized from restricted path-integral Monte Carlo data on the homogeneous electron gas (HEG) and the conventional Monte Carlo parametrization ground-state LDA XC [Perdew-Zunger (PZ)] functional evaluated with T-dependent densities. Both Kohn-Sham (KS) and orbital-free density-functional theories are used, depending upon computational resource demands. Compared to the PZ functional, the KSDT functional generally lowers the dc electrical conductivity of low-density Al, yielding improved agreement with experiment. The greatest lowering is about 15% for T=15 kK. Correspondingly, the KS band structure of low-density fcc Al from the KSDT functional exhibits a clear increase in interband separation above the Fermi level compared to the PZ bands. In some density-temperature regimes, the deuterium equations of state obtained from the two XC functionals exhibit pressure differences as large as 4% and a 6% range of differences. However, the hydrogen principal Hugoniot is insensitive to the explicit XC T dependence because of cancellation between the energy and pressure-volume work difference terms in the Rankine-Hugoniot equation. Finally, the temperature at which the HEG becomes unstable is T≥7200 K for the T-dependent XC, a result that the ground-state XC underestimates by about 1000 K.

Molecular Model for HNBR with Tunable Cross-Link Density.

PubMed

Molinari, N; Khawaja, M; Sutton, A P; Mostofi, A A

2016-12-15

We introduce a chemically inspired, all-atom model of hydrogenated nitrile butadiene rubber (HNBR) and assess its performance by computing the mass density and glass-transition temperature as a function of cross-link density in the structure. Our HNBR structures are created by a procedure that mimics the real process used to produce HNBR, that is, saturation of the carbon-carbon double bonds in NBR, either by hydrogenation or by cross-linking. The atomic interactions are described by the all-atom "Optimized Potentials for Liquid Simulations" (OPLS-AA). In this paper, first, we assess the use of OPLS-AA in our models, especially using NBR bulk properties, and second, we evaluate the validity of the proposed model for HNBR by investigating mass density and glass transition as a function of the tunable cross-link density. Experimental densities are reproduced within 3% for both elastomers, and qualitatively correct trends in the glass-transition temperature as a function of monomer composition and cross-link density are obtained.

Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations.

PubMed

Horn, Paul R; Head-Gordon, Martin

2016-02-28

In energy decomposition analysis (EDA) of intermolecular interactions calculated via density functional theory, the initial supersystem wavefunction defines the so-called "frozen energy" including contributions such as permanent electrostatics, steric repulsions, and dispersion. This work explores the consequences of the choices that must be made to define the frozen energy. The critical choice is whether the energy should be minimized subject to the constraint of fixed density. Numerical results for Ne2, (H2O)2, BH3-NH3, and ethane dissociation show that there can be a large energy lowering associated with constant density orbital relaxation. By far the most important contribution is constant density inter-fragment relaxation, corresponding to charge transfer (CT). This is unwanted in an EDA that attempts to separate CT effects, but it may be useful in other contexts such as force field development. An algorithm is presented for minimizing single determinant energies at constant density both with and without CT by employing a penalty function that approximately enforces the density constraint.

Postfragmentation density function for bacterial aggregates in laminar flow.

PubMed

Byrne, Erin; Dzul, Steve; Solomon, Michael; Younger, John; Bortz, David M

2011-04-01

The postfragmentation probability density of daughter flocs is one of the least well-understood aspects of modeling flocculation. We use three-dimensional positional data of Klebsiella pneumoniae bacterial flocs in suspension and the knowledge of hydrodynamic properties of a laminar flow field to construct a probability density function of floc volumes after a fragmentation event. We provide computational results which predict that the primary fragmentation mechanism for large flocs is erosion. The postfragmentation probability density function has a strong dependence on the size of the original floc and indicates that most fragmentation events result in clumps of one to three bacteria eroding from the original floc. We also provide numerical evidence that exhaustive fragmentation yields a limiting density inconsistent with the log-normal density predicted in the literature, most likely due to the heterogeneous nature of K. pneumoniae flocs. To support our conclusions, artificial flocs were generated and display similar postfragmentation density and exhaustive fragmentation. ©2011 American Physical Society

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.

Density of Key-Species Determines Efficiency of Macroalgae Detritus Uptake by Intertidal Benthic Communities

PubMed Central

Karlson, Agnes M. L.; Niemand, Clarisse; Savage, Candida; Pilditch, Conrad A

2016-01-01

Accumulating evidence shows that increased biodiversity has a positive effect on ecosystem functioning, but the mechanisms that underpin this positive relationship are contentious. Complete extinctions of regional species pools are comparatively rare whereas compositional changes and reductions in abundance and biomass are common, although seldom the focus of biodiversity-ecosystem functioning studies. We use natural, small-scale patchiness in the density of two species of large bivalves with contrasting feeding modes (the suspension-feeding Austrovenus stutchburyi and deposit-feeding Macomona liliana) to examine their influence on the uptake of nitrogen from macroalgae detritus (i.e. measure of ecosystem function and food web efficiency) by other infauna in a 10-d laboratory isotope-tracer experiment. We predicted that densities of these key bivalve species and functional group diversity (calculated as Shannons H, a density-independent measure of community composition) of the intact infaunal community will be critical factors explaining variance in macroalgal per capita uptake rates by the community members and hence determine total uptake by the community. Results show that only two species, M. liliana and a large orbiniid polychaete (Scoloplos cylindrifer) dominated macroalgal nitrogen taken up by the whole community due to their large biomass. However, their densities were mostly not important or negatively influenced per capita uptake by other species. Instead, the density of a head-down deposit-feeder (the capitellid Heteromastus filiformis), scavengers (mainly nemertines and nereids) and species and functional group diversity, best explained per capita uptake rates in community members. Our results demonstrate the importance of species identity, density and large body size for ecosystem functioning and highlight the complex interactions underlying loss of ecological functions with declining biodiversity and compositional changes. PMID:27414032

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.

Estimation of option-implied risk-neutral into real-world density by using calibration function

NASA Astrophysics Data System (ADS)

Bahaludin, Hafizah; Abdullah, Mimi Hafizah

2017-04-01

Option prices contain crucial information that can be used as a reflection of future development of an underlying assets' price. The main objective of this study is to extract the risk-neutral density (RND) and the risk-world density (RWD) of option prices. A volatility function technique is applied by using a fourth order polynomial interpolation to obtain the RNDs. Then, a calibration function is used to convert the RNDs into RWDs. There are two types of calibration function which are parametric and non-parametric calibrations. The density is extracted from the Dow Jones Industrial Average (DJIA) index options with a one month constant maturity from January 2009 until December 2015. The performance of RNDs and RWDs extracted are evaluated by using a density forecasting test. This study found out that the RWDs obtain can provide an accurate information regarding the price of the underlying asset in future compared to that of the RNDs. In addition, empirical evidence suggests that RWDs from a non-parametric calibration has a better accuracy than other densities.

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.

ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

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

Mardirossian, Narbe; Head-Gordon, Martin

2016-06-07

A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation is presented in this paper. The final 12-parameter functional form is selected from approximately 10 × 10 9 candidate fits that are trained on a training set of 870 data points and tested on a primary test set of 2964 data points. The resulting density functional, ωB97M-V, is further tested for transferability on a secondary test set of 1152 data points. For comparison, ωB97M-V is benchmarked against 11 leading density functionals including M06-2X, ωB97X-D, M08-HX, M11, ωM05-D, ωB97X-V, and MN15. Encouragingly, the overall performance of ωB97M-V on nearlymore » 5000 data points clearly surpasses that of all of the tested density functionals. Finally, in order to facilitate the use of ωB97M-V, its basis set dependence and integration grid sensitivity are thoroughly assessed, and recommendations that take into account both efficiency and accuracy are provided.« less

An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems.

PubMed

Xu, Xin; Zhang, Qingsong; Muller, Richard P; Goddard, William A

2005-01-01

We derive here the form for the exact exchange energy density for a density that decays with Gaussian-type behavior at long range. This functional is intermediate between the B88 and the PW91 exchange functionals. Using this modified functional to match the form expected for Gaussian densities, we propose the X3LYP extended functional. We find that X3LYP significantly outperforms Becke three parameter Lee-Yang-Parr (B3LYP) for describing van der Waals and hydrogen bond interactions, while performing slightly better than B3LYP for predicting heats of formation, ionization potentials, electron affinities, proton affinities, and total atomic energies as validated with the extended G2 set of atoms and molecules. Thus X3LYP greatly enlarges the field of applications for density functional theory. In particular the success of X3LYP in describing the water dimer (with R(e) and D(e) within the error bars of the most accurate determinations) makes it an excellent candidate for predicting accurate ligand-protein and ligand-DNA interactions. (c) 2005 American Institute of Physics.

Density functional theory for polymeric systems in 2D.

PubMed

Słyk, Edyta; Roth, Roland; Bryk, Paweł

2016-06-22

We propose density functional theory for polymeric fluids in two dimensions. The approach is based on Wertheim's first order thermodynamic perturbation theory (TPT) and closely follows density functional theory for polymers proposed by Yu and Wu (2002 J. Chem. Phys. 117 2368). As a simple application we evaluate the density profiles of tangent hard-disk polymers at hard walls. The theoretical predictions are compared against the results of the Monte Carlo simulations. We find that for short chain lengths the theoretical density profiles are in an excellent agreement with the Monte Carlo data. The agreement is less satisfactory for longer chains. The performance of the theory can be improved by recasting the approach using the self-consistent field theory formalism. When the self-avoiding chain statistics is used, the theory yields a marked improvement in the low density limit. Further improvements for long chains could be reached by going beyond the first order of TPT.

Encircling the dark: constraining dark energy via cosmic density in spheres

NASA Astrophysics Data System (ADS)

Codis, S.; Pichon, C.; Bernardeau, F.; Uhlemann, C.; Prunet, S.

2016-08-01

The recently published analytic probability density function for the mildly non-linear cosmic density field within spherical cells is used to build a simple but accurate maximum likelihood estimate for the redshift evolution of the variance of the density, which, as expected, is shown to have smaller relative error than the sample variance. This estimator provides a competitive probe for the equation of state of dark energy, reaching a few per cent accuracy on wp and wa for a Euclid-like survey. The corresponding likelihood function can take into account the configuration of the cells via their relative separations. A code to compute one-cell-density probability density functions for arbitrary initial power spectrum, top-hat smoothing and various spherical-collapse dynamics is made available online, so as to provide straightforward means of testing the effect of alternative dark energy models and initial power spectra on the low-redshift matter distribution.

Quantum Crystallography: Density Matrix-Density Functional Theory and the X-Ray Diffraction Experiment

NASA Astrophysics Data System (ADS)

Soirat, Arnaud J. A.

Density Matrix Theory is a Quantum Mechanical formalism in which the wavefunction is eliminated and its role taken over by reduced density matrices. The interest of this is that, it allows one, in principle, to calculate any electronic property of a physical system, without having to solve the Schrodinger equation, using only two entities much simpler than an N-body wavefunction: first and second -order reduced density matrices. In practice, though, this very promising possibility faces the tremendous theoretical problem of N-representability, which has been solved for the former, but, until now, voids any hope of theoretically determining the latter. However, it has been shown that single determinant reduced density matrices of any order may be recovered from coherent X-ray diffraction data, if one provides a proper Quantum Mechanical description of the Crystallography experiment. A deeper investigation of this method is the purpose of this work, where we, first, further study the calculation of X-ray reduced density matrices N-representable by a single Slater determinant. In this context, we independently derive necessary and sufficient conditions for the uniqueness of the method. We then show how to account for electron correlation in this model. For the first time, indeed, we derive highly accurate, yet practical, density matrices approximately N-representable by correlated-determinant wavefunctions. The interest of such a result lies in the Quantum Mechanical validity of these density matrices, their property of being entirely obtainable from X-ray coherent diffraction data, their very high accuracy conferred by this known property of the N-representing wavefunction, as well as their definition as explicit functionals of the density. All of these properties are finally used in both a theoretical and a numerical application: in the former, we show that these density matrices may be used in the context of Density Functional Theory to highly accurately determine the unknown HK functional, associated with the theorem of Hohenberg and Kohn. The latter is provided by the calculation of helium correlation energy, where we test approximating the second-order density function by the leading term of its McLaurin's series expansion.

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.

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.

Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF.

PubMed

Li, Chen; Requist, Ryan; Gross, E K U

2018-02-28

We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an abrupt change in the ground state electronic distribution due to an electron transfer at a critical bond length R = R c , where an avoided crossing of the lowest adiabatic potential energy surfaces calls the validity of the Born-Oppenheimer approximation into doubt. Modeling the R-dependent electronic structure of LiF within a two-site Hubbard model, we find that nonadiabatic electron-nuclear coupling produces a sizable elongation of the critical R c by 0.5 bohr. This effect is very accurately captured by a simple and rigorously derived correction, with an M -1 prefactor, to the exchange-correlation potential in density functional theory, M = reduced nuclear mass. Since this nonadiabatic term depends on gradients of the nuclear wave function and conditional electronic density, ∇ R χ(R) and ∇ R n(r, R), it couples the Kohn-Sham equations at neighboring R points. Motivated by an observed localization of nonadiabatic effects in nuclear configuration space, we propose a local conditional density approximation-an approximation that reduces the search for nonadiabatic density functionals to the search for a single function y(n).

Survival of the most transferable at the top of Jacob's ladder: Defining and testing the ωB97M(2) double hybrid density functional

NASA Astrophysics Data System (ADS)

Mardirossian, Narbe; Head-Gordon, Martin

2018-06-01

A meta-generalized gradient approximation, range-separated double hybrid (DH) density functional with VV10 non-local correlation is presented. The final 14-parameter functional form is determined by screening trillions of candidate fits through a combination of best subset selection, forward stepwise selection, and random sample consensus (RANSAC) outlier detection. The MGCDB84 database of 4986 data points is employed in this work, containing a training set of 870 data points, a validation set of 2964 data points, and a test set of 1152 data points. Following an xDH approach, orbitals from the ωB97M-V density functional are used to compute the second-order perturbation theory correction. The resulting functional, ωB97M(2), is benchmarked against a variety of leading double hybrid density functionals, including B2PLYP-D3(BJ), B2GPPLYP-D3(BJ), ωB97X-2(TQZ), XYG3, PTPSS-D3(0), XYGJ-OS, DSD-PBEP86-D3(BJ), and DSD-PBEPBE-D3(BJ). Encouragingly, the overall performance of ωB97M(2) on nearly 5000 data points clearly surpasses that of all of the tested density functionals. As a Rung 5 density functional, ωB97M(2) completes our family of combinatorially optimized functionals, complementing B97M-V on Rung 3, and ωB97X-V and ωB97M-V on Rung 4. The results suggest that ωB97M(2) has the potential to serve as a powerful predictive tool for accurate and efficient electronic structure calculations of main-group chemistry.

First-row diatomics: Calculation of the geometry and energetics using self-consistent gradient-functional approximations

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

Kutzler, F.W.; Painter, G.S.

1992-02-15

A fully self-consistent series of nonlocal (gradient) density-functional calculations has been carried out using the augmented-Gaussian-orbital method to determine the magnitude of gradient corrections to the potential-energy curves of the first-row diatomics, Li{sub 2} through F{sub 2}. Both the Langreth-Mehl-Hu and the Perdew-Wang gradient-density functionals were used in calculations of the binding energy, bond length, and vibrational frequency for each dimer. Comparison with results obtained in the local-spin-density approximation (LSDA) using the Vosko-Wilk-Nusair functional, and with experiment, reveals that bond lengths and vibrational frequencies are rather insensitive to details of the gradient functionals, including self-consistency effects, but the gradient correctionsmore » reduce the overbinding commonly observed in the LSDA calculations of first-row diatomics (with the exception of Li{sub 2}, the gradient-functional binding-energy error is only 50--12 % of the LSDA error). The improved binding energies result from a large differential energy lowering, which occurs in open-shell atoms relative to the diatomics. The stabilization of the atom arises from the use of nonspherical charge and spin densities in the gradient-functional calculations. This stabilization is negligibly small in LSDA calculations performed with nonspherical densities.« less

Testing the nonlocal kinetic energy functional of an inhomogeneous, two-dimensional degenerate Fermi gas within the average density approximation

NASA Astrophysics Data System (ADS)

Towers, J.; van Zyl, B. P.; Kirkby, W.

2015-08-01

In a recent paper [B. P. van Zyl et al., Phys. Rev. A 89, 022503 (2014), 10.1103/PhysRevA.89.022503], the average density approximation (ADA) was implemented to develop a parameter-free, nonlocal kinetic energy functional to be used in the orbital-free density functional theory of an inhomogeneous, two-dimensional (2D) Fermi gas. In this work, we provide a detailed comparison of self-consistent calculations within the ADA with the exact results of the Kohn-Sham density functional theory and the elementary Thomas-Fermi (TF) approximation. We demonstrate that the ADA for the 2D kinetic energy functional works very well under a wide variety of confinement potentials, even for relatively small particle numbers. Remarkably, the TF approximation for the kinetic energy functional, without any gradient corrections, also yields good agreement with the exact kinetic energy for all confining potentials considered, although at the expense of the spatial and kinetic energy densities exhibiting poor pointwise agreement, particularly near the TF radius. Our findings illustrate that the ADA kinetic energy functional yields accurate results for both the local and global equilibrium properties of an inhomogeneous 2D Fermi gas, without the need for any fitting parameters.

Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals.

PubMed

Furness, James W; Verbeke, Joachim; Tellgren, Erik I; Stopkowicz, Stella; Ekström, Ulf; Helgaker, Trygve; Teale, Andrew M

2015-09-08

We present the self-consistent implementation of current-dependent (hybrid) meta-generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is utilized to implement mGGAs in the framework of Kohn-Sham current density functional theory (KS-CDFT). A unique feature of the nonperturbative implementation of these functionals is the ability to seamlessly explore a wide range of magnetic fields up to 1 au (∼235 kT) in strength. CDFT functionals based on the TPSS and B98 forms are investigated, and their performance is assessed by comparison with accurate coupled-cluster singles, doubles, and perturbative triples (CCSD(T)) data. In the weak field regime, magnetic properties such as magnetizabilities and nuclear magnetic resonance shielding constants show modest but systematic improvements over generalized gradient approximations (GGA). However, in the strong field regime, the mGGA-based forms lead to a significantly improved description of the recently proposed perpendicular paramagnetic bonding mechanism, comparing well with CCSD(T) data. In contrast to functionals based on the vorticity, these forms are found to be numerically stable, and their accuracy at high field suggests that the extension of mGGAs to CDFT via the generalized kinetic energy density should provide a useful starting point for further development of CDFT approximations.

Accelerating large scale Kohn-Sham density functional theory calculations with semi-local functionals and hybrid functionals

NASA Astrophysics Data System (ADS)

Lin, Lin

The computational cost of standard Kohn-Sham density functional theory (KSDFT) calculations scale cubically with respect to the system size, which limits its use in large scale applications. In recent years, we have developed an alternative procedure called the pole expansion and selected inversion (PEXSI) method. The PEXSI method solves KSDFT without solving any eigenvalue and eigenvector, and directly evaluates physical quantities including electron density, energy, atomic force, density of states, and local density of states. The overall algorithm scales as at most quadratically for all materials including insulators, semiconductors and the difficult metallic systems. The PEXSI method can be efficiently parallelized over 10,000 - 100,000 processors on high performance machines. The PEXSI method has been integrated into a number of community electronic structure software packages such as ATK, BigDFT, CP2K, DGDFT, FHI-aims and SIESTA, and has been used in a number of applications with 2D materials beyond 10,000 atoms. The PEXSI method works for LDA, GGA and meta-GGA functionals. The mathematical structure for hybrid functional KSDFT calculations is significantly different. I will also discuss recent progress on using adaptive compressed exchange method for accelerating hybrid functional calculations. DOE SciDAC Program, DOE CAMERA Program, LBNL LDRD, Sloan Fellowship.

Scaling within the spectral function approach

NASA Astrophysics Data System (ADS)

Sobczyk, J. E.; Rocco, N.; Lovato, A.; Nieves, J.

2018-03-01

Scaling features of the nuclear electromagnetic response functions unveil aspects of nuclear dynamics that are crucial for interpreting neutrino- and electron-scattering data. In the large momentum-transfer regime, the nucleon-density response function defines a universal scaling function, which is independent of the nature of the probe. In this work, we analyze the nucleon-density response function of 12C, neglecting collective excitations. We employ particle and hole spectral functions obtained within two distinct many-body methods, both widely used to describe electroweak reactions in nuclei. We show that the two approaches provide compatible nucleon-density scaling functions that for large momentum transfers satisfy first-kind scaling. Both methods yield scaling functions characterized by an asymmetric shape, although less pronounced than that of experimental scaling functions. This asymmetry, only mildly affected by final state interactions, is mostly due to nucleon-nucleon correlations, encoded in the continuum component of the hole spectral function.

Lattice density functional theory for confined Ising fluids: comparison between different functional approximations in slit pore

NASA Astrophysics Data System (ADS)

Chen, Xueqian; Feng, Wei; Liu, Honglai; Hu, Ying

2016-09-01

In this paper, Lafuente and Cuesta's cluster density functional theory (CDFT) and lattice mean field approximation (LMFA) are formulated and compared within the framework of lattice density functional theory (LDFT). As a comparison, an LDFT based on our previous work on nonrandom correction to LMFA is also developed, where local density approximation is adopted on the correction. The numerical results of density distributions of an Ising fluid confined in a slit pore obtained from Monte Carlo simulation are used to check these functional approximations. Due to rational treatment on the coupling between site-excluding entropic effect and contact-attracting enthalpic effect by CDFT with Bethe-Peierls approximation (named as BPA-CDFT for short), the improvement of BPA-CDFT beyond LMFA is checked as expected. And it is interesting that our LDFT has a comparative accuracy with BPA-CDFT. Apparent differences between the profiles such as solvation force, excess adsorption quantity and interfacial tension from LMFA and non-LMFAs are found in our calculations. We also discuss some possible theoretical extensions of BPA-CDFT.

Metal-ligand delocalization and spin density in the CuCl{sub 2} and [CuCl{sub 4}]{sup 2−} molecules: Some insights from wave function theory

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

Giner, Emmanuel, E-mail: gnrmnl@unife.it; Angeli, Celestino, E-mail: anc@unife.it

2015-09-28

The aim of this paper is to unravel the physical phenomena involved in the calculation of the spin density of the CuCl{sub 2} and [CuCl{sub 4}]{sup 2−} systems using wave function methods. Various types of wave functions are used here, both variational and perturbative, to analyse the effects impacting the spin density. It is found that the spin density on the chlorine ligands strongly depends on the mixing between two types of valence bond structures. It is demonstrated that the main difficulties found in most of the previous studies based on wave function methods come from the fact that eachmore » valence bond structure requires a different set of molecular orbitals and that using a unique set of molecular orbitals in a variational procedure leads to the removal of one of them from the wave function. Starting from these results, a method to compute the spin density at a reasonable computational cost is proposed.« less

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.

Excited State Studies of Polyacenes Using the All-Order Constricted Variational Density Functional Theory with Orbital Relaxation.

PubMed

Senn, Florian; Krykunov, Mykhaylo

2015-10-22

For the polyacenes series from naphthalene to hexacene, we present the vertical singlet excitation energies 1 (1)La and 1 (1)Lb, as well as the first triplet excitation energies obtained by the all-order constricted variational density functional theory with orbital relaxation (R-CV(∞)-DFT). R-CV(∞)-DFT is a further development of variational density functional theory (CV(∞)-DFT), which has already been successfully applied for the calculation of the vertical singlet excitation energies (1)La and (1)Lb for polyacenes,15 and we show that one obtains consistent excitation energies using the local density approximation as a functional for singlet as well as for triplet excitations when going beyond the linear response theory. Furthermore, we apply self-consistent field density functional theory (ΔSCF-DFT) and compare the obtained excitation energies for the first triplet excitations T1, where, due to the character of the transition, ΔSCF-DFT and R-CV(∞)-DFT become numerically equivalent, and for the singlet excitations 1 (1)La and 1 (1)Lb, where the two methods differ.

Characterizing bonding patterns in diradicals and triradicals by density-based wave function analysis: A uniform approach

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

Orms, Natalie; Rehn, Dirk; Dreuw, Andreas

Density-based wave function analysis enables unambiguous comparisons of electronic structure computed by different methods and removes ambiguity of orbital choices. Here, we use this tool to investigate the performance of different spin-flip methods for several prototypical diradicals and triradicals. In contrast to previous calibration studies that focused on energy gaps between high and low spin-states, we focus on the properties of the underlying wave functions, such as the number of effectively unpaired electrons. Comparison of different density functional and wave function theory results provides insight into the performance of the different methods when applied to strongly correlated systems such asmore » polyradicals. We also show that canonical molecular orbitals for species like large copper-containing diradicals fail to correctly represent the underlying electronic structure due to highly non-Koopmans character, while density-based analysis of the same wave function delivers a clear picture of bonding pattern.« less

Characterizing bonding patterns in diradicals and triradicals by density-based wave function analysis: A uniform approach

DOE PAGES

Orms, Natalie; Rehn, Dirk; Dreuw, Andreas; ...

2017-12-21

Density-based wave function analysis enables unambiguous comparisons of electronic structure computed by different methods and removes ambiguity of orbital choices. Here, we use this tool to investigate the performance of different spin-flip methods for several prototypical diradicals and triradicals. In contrast to previous calibration studies that focused on energy gaps between high and low spin-states, we focus on the properties of the underlying wave functions, such as the number of effectively unpaired electrons. Comparison of different density functional and wave function theory results provides insight into the performance of the different methods when applied to strongly correlated systems such asmore » polyradicals. We also show that canonical molecular orbitals for species like large copper-containing diradicals fail to correctly represent the underlying electronic structure due to highly non-Koopmans character, while density-based analysis of the same wave function delivers a clear picture of bonding pattern.« less

Tuning of electronic properties and dynamical stability of graphene oxide with different functional groups

NASA Astrophysics Data System (ADS)

Dabhi, Shweta D.; Jha, Prafulla K.

2017-09-01

The structural, electronic and vibrational properties of graphene oxide (GO) with varying proportion of epoxy and hydroxyl functional groups have been studied using density functional theory. The functional groups and oxygen density have an obvious influence on the electronic and vibrational properties. The dependence of band gap on associated functional groups and oxygen density shows a possibility of tuning the band gap of graphene by varying the functional groups as well as oxidation level. The absorption of high oxygen content in graphene leads to the gap opening and resulting in a transition from semimetal to semiconductor. Phonon dispersion curves show no imaginary frequency or no softening of any phonon mode throughout the Brillouin zone which confirms the dynamical stability of all considered GO models. Different groups and different oxygen density result into the varying characteristics of phonon modes. The computed results show good agreement with the experimental observations. Our results present interesting possibilities for engineering the electronic properties of graphene and GO and impact the fabrication of new electronics.

Blue M2: an intermediate melanoidin studied via conceptual DFT.

PubMed

Frau, Juan; Glossman-Mitnik, Daniel

2018-05-31

In this computational study, ten density functionals, viz. CAM-B3LYP, LC-ω PBE, M11, M11L, MN12L, MN12SX, N12, N12SX, ω B97X, and ω B97XD, related to the Def2TZVP basis sets, are assessed together with the SMD solvation model for calculation of the molecular properties and structure of blue-M2 intermediate melanoidin pigment. All the chemical reactivity descriptors for the system are calculated via conceptual density functional theory (DFT). The active sites suitable for nucleophilic, electrophilic, and radical attacks are selected by linking them with the Fukui function indices, electrophilic Parr functions, and condensed dual descriptors Δf(r), respectively. The prediction of the maximum absorption wavelength is considerably accurate relative to its experimental value. The study reveals that the MN12SX and N12SX density functionals are the most appropriate density functionals for predicting the chemical reactivity of the molecule under study.

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

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.

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

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

Mardirossian, Narbe; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720

2015-02-21

A meta-generalized gradient approximation density functional paired with the VV10 nonlocal correlation functional is presented. The functional form is selected from more than 10{sup 10} choices carved out of a functional space of almost 10{sup 40} possibilities. Raw data come from training a vast number of candidate functional forms on a comprehensive training set of 1095 data points and testing the resulting fits on a comprehensive primary test set of 1153 data points. Functional forms are ranked based on their ability to reproduce the data in both the training and primary test sets with minimum empiricism, and filtered based onmore » a set of physical constraints and an often-overlooked condition of satisfactory numerical precision with medium-sized integration grids. The resulting optimal functional form has 4 linear exchange parameters, 4 linear same-spin correlation parameters, and 4 linear opposite-spin correlation parameters, for a total of 12 fitted parameters. The final density functional, B97M-V, is further assessed on a secondary test set of 212 data points, applied to several large systems including the coronene dimer and water clusters, tested for the accurate prediction of intramolecular and intermolecular geometries, verified to have a readily attainable basis set limit, and checked for grid sensitivity. Compared to existing density functionals, B97M-V is remarkably accurate for non-bonded interactions and very satisfactory for thermochemical quantities such as atomization energies, but inherits the demonstrable limitations of existing local density functionals for barrier heights.« less

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

DOE PAGES

Mardirossian, Narbe; Head-Gordon, Martin

2015-02-20

We present a meta-generalized gradient approximation density functional paired with the VV10 nonlocal correlation functional. The functional form is selected from more than 10 10 choices carved out of a functional space of almost 10 40 possibilities. This raw data comes from training a vast number of candidate functional forms on a comprehensive training set of 1095 data points and testing the resulting fits on a comprehensive primary test set of 1153 data points. Functional forms are ranked based on their ability to reproduce the data in both the training and primary test sets with minimum empiricism, and filteredmore » based on a set of physical constraints and an often-overlooked condition of satisfactory numerical precision with medium-sized integration grids. The resulting optimal functional form has 4 linear exchange parameters, 4 linear same-spin correlation parameters, and 4 linear opposite-spin correlation parameters, for a total of 12 fitted parameters. The final density functional, B97M-V, is further assessed on a secondary test set of 212 data points, applied to several large systems including the coronene dimer and water clusters, tested for the accurate prediction of intramolecular and intermolecular geometries, verified to have a readily attainable basis set limit, and checked for grid sensitivity. Compared to existing density functionals, B97M-V is remarkably accurate for non-bonded interactions and very satisfactory for thermochemical quantities such as atomization energies, but inherits the demonstrable limitations of existing local density functionals for barrier heights.« less

Bone density and functional results after femoral revision with a cementless press-fit stem.

PubMed

Canovas, F; Roche, O; Girard, J; Bonnomet, F; Goldschild, M; Le Béguec, P

2015-05-01

The influence of radiographic bone density changes in the area surrounding a total hip arthroplasty (THA) revision with a cementless press-fit stem is unknown, notably in terms of functional results. We have therefore conducted a study aiming to (1) propose a radiographic method to assess bone density, (2) measure the functional effects of reduced bone density, and (3) determine the factors contributing to these modifications. A reduction in radiographic bone density has a negative influence on the functional result after revision using a cementless press-fit stem. We retrospectively assessed 150 THA revisions at a mean follow-up of 6.3 ± 3.2 years (range, 2-15 years). The clinical assessment was based on the Harris Hip Score. Bone density modifications were measured radiographically and the method was evaluated. The change in bone density was classified into two groups: (1) bone density not reduced or < 2 Gruen zones (118 cases [79%]); (2) bone density reduced ≥ 2 zones (32 cases [21%]). The variables showing a potential influence were the Cortical Index (CI), the type of primary stability with the press-fit system, and the femoral implant length. Inter- and intraobserver reliability of radiographic bone density measurement was evaluated as moderate or good (Kappa, 0.58; 0.60 and 0.67, respectively). For the Harris Hip Score at follow-up, there was a borderline statistical relation between stages 1 and 2: for the 118 stage 1 patients, this score was 83.62 ± 11.54 (range, 27-99) versus 78.34 ± 15.98 (range, 62-91) for stage 2 patients (P = 0.09). A CI ≤ 0.44 showed mediocre bone quality contributing to decreased bone density (P < 0.02). On the other hand, there was no statistically significant relation with the type of primary fixation (P = 0.34) or the length of the implant (P = 0.23). A cementless revision femoral stem can induce a reduction in bone density with possible functional effects. The negative role played by bone scarcity on the functional score is confirmed, and even though the difference is not statistically significant, we suggest using a short stem when this is possible. Copyright © 2015 Elsevier Masson SAS. All rights reserved.

A density functional theory study of the influence of exchange-correlation functionals on the properties of FeAs.

PubMed

Griffin, Sinéad M; Spaldin, Nicola A

2017-06-01

We use density functional theory within the local density approximation (LDA), LDA  +  U, generalised gradient approximation (GGA), GGA  +  U, and hybrid-functional methods to calculate the properties of iron monoarsenide. FeAs, which forms in the MnP structure, is of current interest for potential spintronic applications as well as being the parent compound for the pnictide superconductors. We compare the calculated structural, magnetic and electronic properties obtained using the different functionals to each other and to experiment, and investigate the origin of a recently reported magnetic spiral. Our results indicate the appropriateness or otherwise of the various functionals for describing FeAs and the related Fe-pnictide superconductors.

Predicting vapor liquid equilibria using density functional theory: A case study of argon

NASA Astrophysics Data System (ADS)

Goel, Himanshu; Ling, Sanliang; Ellis, Breanna Nicole; Taconi, Anna; Slater, Ben; Rai, Neeraj

2018-06-01

Predicting vapor liquid equilibria (VLE) of molecules governed by weak van der Waals (vdW) interactions using the first principles approach is a significant challenge. Due to the poor scaling of the post Hartree-Fock wave function theory with system size/basis functions, the Kohn-Sham density functional theory (DFT) is preferred for systems with a large number of molecules. However, traditional DFT cannot adequately account for medium to long range correlations which are necessary for modeling vdW interactions. Recent developments in DFT such as dispersion corrected models and nonlocal van der Waals functionals have attempted to address this weakness with a varying degree of success. In this work, we predict the VLE of argon and assess the performance of several density functionals and the second order Møller-Plesset perturbation theory (MP2) by determining critical and structural properties via first principles Monte Carlo simulations. PBE-D3, BLYP-D3, and rVV10 functionals were used to compute vapor liquid coexistence curves, while PBE0-D3, M06-2X-D3, and MP2 were used for computing liquid density at a single state point. The performance of the PBE-D3 functional for VLE is superior to other functionals (BLYP-D3 and rVV10). At T = 85 K and P = 1 bar, MP2 performs well for the density and structural features of the first solvation shell in the liquid phase.

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

Intensity Modulated Radiation Treatment of Prostate Cancer Guided by High Field MR Spectroscopic Imaging

DTIC Science & Technology

2005-05-01

constructed with incorporation of the nonuniform dose prescription. The functional unit density distribution in a sensitive structure is also considered...of the corresponding organ, and -b(i) is the target, we define the effective dose at a voxel as the physical functional unit density. The value of n...cr, tended to include the nonuniform functional unit density dis- D,(i) the calculated dose in voxel i, DO(i) the prescription tribution using Eq. (8

Semiclassical neutral atom as a reference system in density functional theory.

PubMed

Constantin, Lucian A; Fabiano, E; Laricchia, S; Della Sala, F

2011-05-06

We use the asymptotic expansions of the semiclassical neutral atom as a reference system in density functional theory to construct accurate generalized gradient approximations (GGAs) for the exchange-correlation and kinetic energies without any empiricism. These asymptotic functionals are among the most accurate GGAs for molecular systems, perform well for solid state, and overcome current GGA state of the art in frozen density embedding calculations. Our results also provide evidence for the conjointness conjecture between exchange and kinetic energies of atomic systems.

Study regarding the density evolution of messages and the characteristic functions associated of a LDPC code

NASA Astrophysics Data System (ADS)

Drăghici, S.; Proştean, O.; Răduca, E.; Haţiegan, C.; Hălălae, I.; Pădureanu, I.; Nedeloni, M.; (Barboni Haţiegan, L.

2017-01-01

In this paper a method with which a set of characteristic functions are associated to a LDPC code is shown and also functions that represent the evolution density of messages that go along the edges of a Tanner graph. Graphic representations of the density evolution are shown respectively the study and simulation of likelihood threshold that render asymptotic boundaries between which there are decodable codes were made using MathCad V14 software.

Nonstationary envelope process and first excursion probability.

NASA Technical Reports Server (NTRS)

Yang, J.-N.

1972-01-01

The definition of stationary random envelope proposed by Cramer and Leadbetter, is extended to the envelope of nonstationary random process possessing evolutionary power spectral densities. The density function, the joint density function, the moment function, and the crossing rate of a level of the nonstationary envelope process are derived. Based on the envelope statistics, approximate solutions to the first excursion probability of nonstationary random processes are obtained. In particular, applications of the first excursion probability to the earthquake engineering problems are demonstrated in detail.

Subsystem functional and the missing ingredient of confinement physics in density functionals.

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

Armiento, Rickard Roberto; Mattsson, Ann Elisabet; Hao, Feng

2010-08-01

The subsystem functional scheme is a promising approach recently proposed for constructing exchange-correlation density functionals. In this scheme, the physics in each part of real materials is described by mapping to a characteristic model system. The 'confinement physics,' an essential physical ingredient that has been left out in present functionals, is studied by employing the harmonic-oscillator (HO) gas model. By performing the potential {yields} density and the density {yields} exchange energy per particle mappings based on two model systems characterizing the physics in the interior (uniform electron-gas model) and surface regions (Airy gas model) of materials for the HO gases,more » we show that the confinement physics emerges when only the lowest subband of the HO gas is occupied by electrons. We examine the approximations of the exchange energy by several state-of-the-art functionals for the HO gas, and none of them produces adequate accuracy in the confinement dominated cases. A generic functional that incorporates the description of the confinement physics is needed.« less

Electron-boson spectral density function of correlated multiband systems obtained from optical data: Ba0.6K0.4Fe2As2 and LiFeAs.

PubMed

Hwang, Jungseek

2016-03-31

We introduce an approximate method which can be used to simulate the optical conductivity data of correlated multiband systems for normal and superconducting cases by taking advantage of a reversed process in comparison to a usual optical data analysis, which has been used to extract the electron-boson spectral density function from measured optical spectra of single-band systems, like cuprates. We applied this method to optical conductivity data of two multiband pnictide systems (Ba0.6K0.4Fe2As2 and LiFeAs) and obtained the electron-boson spectral density functions. The obtained electron-boson spectral density consists of a sharp mode and a broad background. The obtained spectral density functions of the multiband systems show similar properties as those of cuprates in several aspects. We expect that our method helps to reveal the nature of strong correlations in the multiband pnictide superconductors.

Mapping the conduction band edge density of states of γ-In2Se3 by diffuse reflectance spectra

NASA Astrophysics Data System (ADS)

Kumar, Pradeep; Vedeshwar, Agnikumar G.

2018-03-01

It is demonstrated that the measured diffuse reflectance spectra of γ-In2Se3 can be used to map the conduction band edge density of states through Kubelka-Munk analysis. The Kubelka-Munk function derived from the measured spectra almost mimics the calculated density of states in the vicinity of conduction band edge. The calculation of density of states was carried out using first-principles approach yielding the structural, electronic, and optical properties. The calculations were carried out implementing various functionals and only modified Tran and Blaha (TB-MBJ) results tally closest with the experimental result of band gap. The electronic and optical properties were calculated using FP-LAPW + lo approach based on the Density Functional Theory formalism implementing only TB-mBJ functional. The electron and hole effective masses have been calculated as me * = 0.25 m 0 and mh * = 1.11 m 0 , respectively. The optical properties clearly indicate the anisotropic nature of γ-In2Se3.

Use of total electron content data to analyze ionosphere electron density gradients

NASA Astrophysics Data System (ADS)

Nava, B.; Radicella, S. M.; Leitinger, R.; Coïsson, P.

In the presence of electron density gradients the thin shell approximation for the ionosphere, used together with a simple mapping function to convert slant total electron content (TEC) to vertical TEC, could lead to TEC conversion errors. These "mapping function errors" can therefore be used to detect the electron density gradients in the ionosphere. In the present work GPS derived slant TEC data have been used to investigate the effects of the electron density gradients in the middle and low latitude ionosphere under geomagnetic quiet and disturbed conditions. In particular the data corresponding to the geographic area of the American Sector for the days 5-7 April 2000 have been used to perform a complete analysis of mapping function errors based on the "coinciding pierce point technique". The results clearly illustrate the electron density gradient effects according to the locations considered and to the actual levels of disturbance of the ionosphere. In addition, the possibility to assess an ionospheric shell height able to minimize the mapping function errors has been verified.

Probability function of breaking-limited surface elevation. [wind generated waves of ocean

NASA Technical Reports Server (NTRS)

Tung, C. C.; Huang, N. E.; Yuan, Y.; Long, S. R.

1989-01-01

The effect of wave breaking on the probability function of surface elevation is examined. The surface elevation limited by wave breaking zeta sub b(t) is first related to the original wave elevation zeta(t) and its second derivative. An approximate, second-order, nonlinear, non-Gaussian model for zeta(t) of arbitrary but moderate bandwidth is presented, and an expression for the probability density function zeta sub b(t) is derived. The results show clearly that the effect of wave breaking on the probability density function of surface elevation is to introduce a secondary hump on the positive side of the probability density function, a phenomenon also observed in wind wave tank experiments.

Functional response of sport divers to lobsters with application to fisheries management.

PubMed

Eggleston, David B; Parsons, Darren M; Kellison, G Todd; Plaia, Gayle R; Johnson, Eric G

2008-01-01

Fishery managers must understand the dynamics of fishers and their prey to successfully predict the outcome of management actions. We measured the impact of a two-day exclusively recreational fishery on Caribbean spiny lobster in the Florida Keys, USA, over large spatial scales (>100 km) and multiple years and used a theoretical, predator-prey functional response approach to identify whether or not sport diver catch rates were density-independent (type I) or density-dependent (type II or III functional response), and if catch rates were saturated (i.e., reached an asymptote) at relatively high lobster densities. We then describe how this predator-prey framework can be applied to fisheries management for spiny lobster and other species. In the lower Keys, divers exhibited a type-I functional response, whereby they removed a constant and relatively high proportion of lobsters (0.74-0.84) across all pre-fishing-season lobster densities. Diver fishing effort increased in a linear manner with lobster prey densities, as would be expected with a type-I functional response, and was an order of magnitude lower in the upper Keys than lower Keys. There were numerous instances in the upper Keys where the density of lobsters actually increased from before to after the fishing season, suggesting some type of "spill-in effect" from surrounding diver-disturbed areas. With the exception of isolated reefs in the upper Keys, the proportion of lobsters removed by divers was density independent (type-I functional response) and never reached saturation at natural lobster densities. Thus, recreational divers have a relatively simple predatory response to spiny lobster, whereby catch rates increase linearly with lobster density such that catch is a reliable indicator of abundance. Although diver predation is extremely high (approximately 80%), diver predation pressure is not expected to increase proportionally with a decline in lobster density (i.e., a depensatory response), which could exacerbate local extinction. Furthermore, management actions that reduce diver effort should have a concomitant and desired reduction in catch. The recreational diver-lobster predator-prey construct in this study provides a useful predictive framework to apply to both recreational and commercial fisheries, and on which to build as management actions are implemented.

Ion distributions, exclusion coefficients, and separation factors of electrolytes in a charged cylindrical nanopore: a partially perturbative density functional theory study.

PubMed

Peng, Bo; Yu, Yang-Xin

2009-10-07

The structural and thermodynamic properties for charge symmetric and asymmetric electrolytes as well as mixed electrolyte system inside a charged cylindrical nanopore are investigated using a partially perturbative density functional theory. The electrolytes are treated in the restricted primitive model and the internal surface of the cylindrical nanopore is considered to have a uniform charge density. The proposed theory is directly applicable to the arbitrary mixed electrolyte solution containing ions with the equal diameter and different valences. Large amount of simulation data for ion density distributions, separation factors, and exclusion coefficients are used to determine the range of validity of the partially perturbative density functional theory for monovalent and multivalent counterion systems. The proposed theory is found to be in good agreement with the simulations for both mono- and multivalent counterion systems. In contrast, the classical Poisson-Boltzmann equation only provides reasonable descriptions of monovalent counterion system at low bulk density, and is qualitatively and quantitatively wrong in the prediction for the multivalent counterion systems due to its neglect of the strong interionic correlations in these systems. The proposed density functional theory has also been applied to an electrolyte absorbed into a pore that is a model of the filter of a physiological calcium channel.

Effects of prey density, temperature and predator diversity on nonconsumptive predator-driven mortality in a freshwater food web.

PubMed

Veselý, Lukáš; Boukal, David S; Buřič, Miloš; Kozák, Pavel; Kouba, Antonín; Sentis, Arnaud

2017-12-22

Nonconsumptive predator-driven mortality (NCM), defined as prey mortality due to predation that does not result in prey consumption, is an underestimated component of predator-prey interactions with possible implications for population dynamics and ecosystem functioning. However, the biotic and abiotic factors influencing this mortality component remain largely unexplored, leaving a gap in our understanding of the impacts of environmental change on ecological communities. We investigated the effects of temperature, prey density, and predator diversity and density on NCM in an aquatic food web module composed of dragonfly larvae (Aeshna cyanea) and marbled crayfish (Procambarus fallax f. virginalis) preying on common carp (Cyprinus carpio) fry. We found that NCM increased with prey density and depended on the functional diversity and density of the predator community. Warming significantly reduced NCM only in the dragonfly larvae but the magnitude depended on dragonfly larvae density. Our results indicate that energy transfer across trophic levels is more efficient due to lower NCM in functionally diverse predator communities, at lower resource densities and at higher temperatures. This suggests that environmental changes such as climate warming and reduced resource availability could increase the efficiency of energy transfer in food webs only if functionally diverse predator communities are conserved.

Statistics of cosmic density profiles from perturbation theory

NASA Astrophysics Data System (ADS)

Bernardeau, Francis; Pichon, Christophe; Codis, Sandrine

2014-11-01

The joint probability distribution function (PDF) of the density within multiple concentric spherical cells is considered. It is shown how its cumulant generating function can be obtained at tree order in perturbation theory as the Legendre transform of a function directly built in terms of the initial moments. In the context of the upcoming generation of large-scale structure surveys, it is conjectured that this result correctly models such a function for finite values of the variance. Detailed consequences of this assumption are explored. In particular the corresponding one-cell density probability distribution at finite variance is computed for realistic power spectra, taking into account its scale variation. It is found to be in agreement with Λ -cold dark matter simulations at the few percent level for a wide range of density values and parameters. Related explicit analytic expansions at the low and high density tails are given. The conditional (at fixed density) and marginal probability of the slope—the density difference between adjacent cells—and its fluctuations is also computed from the two-cell joint PDF; it also compares very well to simulations. It is emphasized that this could prove useful when studying the statistical properties of voids as it can serve as a statistical indicator to test gravity models and/or probe key cosmological parameters.

[Effects of canopy density on the functional group of soil macro fauna in Pinus massoniana plantations].

PubMed

Zhou, Hong Yang; Zhang, Dan Ju; Zhang, Jie; Zhao, Yan Bo; Zhao, Bo; Wei, Da Ping; Zhang, Jian

2017-06-18

In order to understand the effects of canopy density on the functional group characteristics of soil macrofauna in Pinus massoniana plantations, we divided the captured soil fauna into five types including xylophages, predators, saprophages, omnivores and fungal feeders. The results showed that 1) Saprozoic feeders had the highest percentage of total individuals, and the omnivores and xylophages occupied higher percentages of total taxa. 2) The individual and group number of the predators, and the group number of xylophages did not change significantly under 0.5-0.6 and then decreased significantly under 0.6-0.9 canopy density. 3) With the increasing canopy density, the individual an dgroup number of predators in litter layer decreased significantly, the saprozoic individual number in 5-10 cm soil layer represented irregular trends. The individual number of xylophage increased with the depth of soil, and the group number in litter layer, the individual and group number in 5-10 cm soil layer decreased significantly. 4) Pielou evenness of xylophage had no significant changes with the canopy density, all the other diversity index of xylophage and saprophage were various with the increasing canopy density. The predatory Simpson index was stable under 0.5-0.8, and then decreased significantly under 0.8-0.9 canopy density. 5) The CCA (canonical correlation analysis) indicated that soil bulk density and moisture content were the main environmental factors affecting functional groups of soil macro fauna. Moisture content greatly impacted on the number of saprophagous individuals. But xylophage and predators were mostly affected by soil bulk density, and the predatory Simpson index was mainly affected by soil pH value and total phosphorus. Our research indicated that the structure of soil macro faunal functional group under 0.7 canopy density was comparatively stable, which would facilitate the maintenance of soil fertility and ecological function in Pinus massoniana plantation.

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 HALO MASS FUNCTION CONDITIONED ON DENSITY FROM THE MILLENNIUM SIMULATION: INSIGHTS INTO MISSING BARYONS AND GALAXY MASS FUNCTIONS

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

Faltenbacher, A.; Finoguenov, A.; Drory, N.

2010-03-20

The baryon content of high-density regions in the universe is relevant to two critical unanswered questions: the workings of nurture effects on galaxies and the whereabouts of the missing baryons. In this paper, we analyze the distribution of dark matter and semianalytical galaxies in the Millennium Simulation to investigate these problems. Applying the same density field reconstruction schemes as used for the overall matter distribution to the matter locked in halos, we study the mass contribution of halos to the total mass budget at various background field densities, i.e., the conditional halo mass function. In this context, we present amore » simple fitting formula for the cumulative mass function accurate to {approx}<5% for halo masses between 10{sup 10} and 10{sup 15} h {sup -1} M{sub sun}. We find that in dense environments the halo mass function becomes top heavy and present corresponding fitting formulae for different redshifts. We demonstrate that the major fraction of matter in high-density fields is associated with galaxy groups. Since current X-ray surveys are able to nearly recover the universal baryon fraction within groups, our results indicate that the major part of the so-far undetected warm-hot intergalactic medium resides in low-density regions. Similarly, we show that the differences in galaxy mass functions with environment seen in observed and simulated data stem predominantly from differences in the mass distribution of halos. In particular, the hump in the galaxy mass function is associated with the central group galaxies, and the bimodality observed in the galaxy mass function is therefore interpreted as that of central galaxies versus satellites.« less

Gluon and ghost correlation functions of 2-color QCD at finite density

NASA Astrophysics Data System (ADS)

Hajizadeh, Ouraman; Boz, Tamer; Maas, Axel; Skullerud, Jon-Ivar

2018-03-01

2-color QCD, i. e. QCD with the gauge group SU(2), is the simplest non-Abelian gauge theory without sign problem at finite quark density. Therefore its study on the lattice is a benchmark for other non-perturbative approaches at finite density. To provide such benchmarks we determine the minimal-Landau-gauge 2-point and 3-gluon correlation functions of the gauge sector and the running gauge coupling at finite density. We observe no significant effects, except for some low-momentum screening of the gluons at and above the supposed high-density phase transition.

Introduction to Density Functional Theory: Calculations by Hand on the Helium Atom

ERIC Educational Resources Information Center

Baseden, Kyle A.; Tye, Jesse W.

2014-01-01

Density functional theory (DFT) is a type of electronic structure calculation that has rapidly gained popularity. In this article, we provide a step-by-step demonstration of a DFT calculation by hand on the helium atom using Slater's X-Alpha exchange functional on a single Gaussian-type orbital to represent the atomic wave function. This DFT…

FDE-vdW: A van der Waals inclusive subsystem density-functional theory.

PubMed

Kevorkyants, Ruslan; Eshuis, Henk; Pavanello, Michele

2014-07-28

We present a formally exact van der Waals inclusive electronic structure theory, called FDE-vdW, based on the Frozen Density Embedding formulation of subsystem Density-Functional Theory. In subsystem DFT, the energy functional is composed of subsystem additive and non-additive terms. We show that an appropriate definition of the long-range correlation energy is given by the value of the non-additive correlation functional. This functional is evaluated using the fluctuation-dissipation theorem aided by a formally exact decomposition of the response functions into subsystem contributions. FDE-vdW is derived in detail and several approximate schemes are proposed, which lead to practical implementations of the method. We show that FDE-vdW is Casimir-Polder consistent, i.e., it reduces to the generalized Casimir-Polder formula for asymptotic inter-subsystems separations. Pilot calculations of binding energies of 13 weakly bound complexes singled out from the S22 set show a dramatic improvement upon semilocal subsystem DFT, provided that an appropriate exchange functional is employed. The convergence of FDE-vdW with basis set size is discussed, as well as its dependence on the choice of associated density functional approximant.

FDE-vdW: A van der Waals inclusive subsystem density-functional theory

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

Kevorkyants, Ruslan; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu; Eshuis, Henk

2014-07-28

We present a formally exact van der Waals inclusive electronic structure theory, called FDE-vdW, based on the Frozen Density Embedding formulation of subsystem Density-Functional Theory. In subsystem DFT, the energy functional is composed of subsystem additive and non-additive terms. We show that an appropriate definition of the long-range correlation energy is given by the value of the non-additive correlation functional. This functional is evaluated using the fluctuation–dissipation theorem aided by a formally exact decomposition of the response functions into subsystem contributions. FDE-vdW is derived in detail and several approximate schemes are proposed, which lead to practical implementations of the method.more » We show that FDE-vdW is Casimir-Polder consistent, i.e., it reduces to the generalized Casimir-Polder formula for asymptotic inter-subsystems separations. Pilot calculations of binding energies of 13 weakly bound complexes singled out from the S22 set show a dramatic improvement upon semilocal subsystem DFT, provided that an appropriate exchange functional is employed. The convergence of FDE-vdW with basis set size is discussed, as well as its dependence on the choice of associated density functional approximant.« less

Robust location and spread measures for nonparametric probability density function estimation.

PubMed

López-Rubio, Ezequiel

2009-10-01

Robustness against outliers is a desirable property of any unsupervised learning scheme. In particular, probability density estimators benefit from incorporating this feature. A possible strategy to achieve this goal is to substitute the sample mean and the sample covariance matrix by more robust location and spread estimators. Here we use the L1-median to develop a nonparametric probability density function (PDF) estimator. We prove its most relevant properties, and we show its performance in density estimation and classification applications.

Densities of Pb-Sn alloys during solidification

NASA Technical Reports Server (NTRS)

Poirier, D. R.

1988-01-01

Data for the densities and expansion coefficients of solid and liquid alloys of the Pb-Sn system are consolidated in this paper. More importantly, the data are analyzed with the purpose of expressing either the density of the solid or of the liquid as a function of its composition and temperature. In particular, the densities of the solid and of the liquid during dendritic solidification are derived. Finally, the solutal and thermal coefficients of volume expansion for the liquid are given as functions of temperature and composition.

DFT study of CdS-PVA film

NASA Astrophysics Data System (ADS)

Bala, Vaneeta; Tripathi, S. K.; Kumar, Ranjan

2015-02-01

Density functional theory has been applied to study cadmium sulphide-polyvinyl alcohol nanocomposite film. Structural models of two isotactic-polyvinyl alcohol (I-PVA) chains around one cadmium sulphide nanoparticle is considered in which each chain consists three monomer units of [-(CH2CH(OH))-]. All of the hydroxyl groups in I-PVA chains are directed to cadmium sulphide nanoparticle. Electronic and structural properties are investigated using ab-intio density functional code, SIESTA. Structural optimizations are done using local density approximations (LDA). The exchange correlation functional of LDA is parameterized by the Ceperley-Alder (CA) approach. The core electrons are represented by improved Troulier-Martins pseudopotentials. Densities of states clearly show the semiconducting nature of cadmium sulphide polyvinyl alcohol nanocomposite.

Modelling charge transfer reactions with the frozen density embedding formalism.

PubMed

Pavanello, Michele; Neugebauer, Johannes

2011-12-21

The frozen density embedding (FDE) subsystem formulation of density-functional theory is a useful tool for studying charge transfer reactions. In this work charge-localized, diabatic states are generated directly with FDE and used to calculate electronic couplings of hole transfer reactions in two π-stacked nucleobase dimers of B-DNA: 5'-GG-3' and 5'-GT-3'. The calculations rely on two assumptions: the two-state model, and a small differential overlap between donor and acceptor subsystem densities. The resulting electronic couplings agree well with benchmark values for those exchange-correlation functionals that contain a high percentage of exact exchange. Instead, when semilocal GGA functionals are used the electronic couplings are grossly overestimated.

Fractional Wigner Crystal in the Helical Luttinger Liquid.

PubMed

Traverso Ziani, N; Crépin, F; Trauzettel, B

2015-11-13

The properties of the strongly interacting edge states of two dimensional topological insulators in the presence of two-particle backscattering are investigated. We find an anomalous behavior of the density-density correlation functions, which show oscillations that are neither of Friedel nor of Wigner type: they, instead, represent a Wigner crystal of fermions of fractional charge e/2, with e the electron charge. By studying the Fermi operator, we demonstrate that the state characterized by such fractional oscillations still bears the signatures of spin-momentum locking. Finally, we compare the spin-spin correlation functions and the density-density correlation functions to argue that the fractional Wigner crystal is characterized by a nontrivial spin texture.

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.

Exact differential equation for the density and ionization energy of a many-particle system

NASA Technical Reports Server (NTRS)

Levy, M.; Perdew, J. P.; Sahni, V.

1984-01-01

The present investigation is concerned with relations studied by Hohenberg and Kohn (1964) and Kohn and Sham (1965). The properties of a ground-state many-electron system are determined by the electron density. The correct differential equation for the density, as dictated by density-functional theory, is presented. It is found that the ground-state density n of a many-electron system obeys a Schroedinger-like differential equation which may be solved by standard Kohn-Sham programs. Results are connected to the traditional exact Kohn-Sham theory. It is pointed out that the results of the current investigations are readily extended to spin-density functional theory.

Shape information from a critical point analysis of calculated electron density maps: application to DNA-drug systems

NASA Astrophysics Data System (ADS)

Leherte, L.; Allen, F. H.; Vercauteren, D. P.

1995-04-01

A computational method is described for mapping the volume within the DNA double helix accessible to a groove-binding antibiotic, netropsin. Topological critical point analysis is used to locate maxima in electron density maps reconstructed from crystallographically determined atomic coordinates. The peaks obtained in this way are represented as ellipsoids with axes related to local curvature of the electron density function. Combining the ellipsoids produces a single electron density function which can be probed to estimate effective volumes of the interacting species. Close complementarity between host and ligand in this example shows the method to be a good representation of the electron density function at various resolutions; while at the atomic level the ellipsoid method gives results which are in close agreement with those from the conventional, spherical, van der Waals approach.

Shape information from a critical point analysis of calculated electron density maps: Application to DNA-drug systems

NASA Astrophysics Data System (ADS)

Leherte, Laurence; Allen, Frank H.

1994-06-01

A computational method is described for mapping the volume within the DNA double helix accessible to the groove-binding antibiotic netropsin. Topological critical point analysis is used to locate maxima in electron density maps reconstructed from crystallographically determined atomic coordinates. The peaks obtained in this way are represented as ellipsoids with axes related to local curvature of the electron density function. Combining the ellipsoids produces a single electron density function which can be probed to estimate effective volumes of the interacting species. Close complementarity between host and ligand in this example shows the method to give a good representation of the electron density function at various resolutions. At the atomic level, the ellipsoid method gives results which are in close agreement with those from the conventional spherical van der Waals approach.

From density to interface fluctuations: The origin of wavelength dependence in surface tension

NASA Astrophysics Data System (ADS)

Hiester, Thorsten

2008-12-01

The height-height correlation function for a fluctuating interface between two coexisting bulk phases is derived by means of general equilibrium properties of the corresponding density-density correlation function. A wavelength-dependent surface tension γ(q) can be defined and expressed in terms of the direct correlation function c(r,r') , the equilibrium density profile ρ0(r) , and an operator which relates density to surface configurations. Neither the concept of an effective interface Hamiltonian nor the difference in pressure is needed to determine the general structure of the height-height correlations or γ(q) , respectively. This result generalizes the Mecke-Dietrich surface tension γMD(q) [Phys. Rev. E 59, 6766 (1999)] and modifies recently published criticism concerning γMD(q) [Tarazona, Checa, and Chacón, Phys. Rev. Lett. 99, 196101 (2007)].

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.

Density functional theory of freezing of a system of highly elongated ellipsoidal oligomer solutions

NASA Astrophysics Data System (ADS)

Dwivedi, Shikha; Mishra, Pankaj

2017-05-01

We have used the density functional theory of freezing to study the liquid crystalline phase behavior of a system of highly elongated ellipsoidal conjugated oligomers dispersed in three different solvents namely chloroform, toluene and their equimolar mixture. The molecules are assumed to interact via solvent-implicit coarse-grained Gay-Berne potential. Pair correlation functions needed as input in the density functional theory have been calculated using the Percus-Yevick (PY) integral equation theory. Considering the isotropic and nematic phases, we have calculated the isotropic-nematic phase transition parameters and presented the temperature-density and pressure-temperature phase diagrams. Different solvent conditions are found not only to affect the transition parameters but also determine the capability of oligomers to form nematic phase in various thermodynamic conditions. In principle, our results are verifiable through computer simulations.

Reporting Recommended Patch Density from Vehicle Panel Vibration Convergence Studies using both DAF and TBL Fits of the Spatial Correlation Function

NASA Technical Reports Server (NTRS)

Smith, Andrew M.; Davis, Robert Ben; LaVerde, Bruce T.; Jones, Douglas C.; Band, Jonathon L.

2012-01-01

Using the patch method to represent the continuous spatial correlation function of a phased pressure field over a structural surface is an approximation. The approximation approaches the continuous function as patches become smaller. Plotting comparisons of the approximation vs the continuous function may provide insight revealing: (1) For what patch size/density should the approximation be very good? (2) What the approximation looks like when it begins to break down? (3) What the approximation looks like when the patch size is grossly too large. Following these observations with a convergence study using one FEM may allow us to see the importance of patch density. We may develop insights that help us to predict sufficient patch density to provide adequate convergence for the intended purpose frequency range of interest

High throughput nonparametric probability density estimation.

PubMed

Farmer, Jenny; Jacobs, Donald

2018-01-01

In high throughput applications, such as those found in bioinformatics and finance, it is important to determine accurate probability distribution functions despite only minimal information about data characteristics, and without using human subjectivity. Such an automated process for univariate data is implemented to achieve this goal by merging the maximum entropy method with single order statistics and maximum likelihood. The only required properties of the random variables are that they are continuous and that they are, or can be approximated as, independent and identically distributed. A quasi-log-likelihood function based on single order statistics for sampled uniform random data is used to empirically construct a sample size invariant universal scoring function. Then a probability density estimate is determined by iteratively improving trial cumulative distribution functions, where better estimates are quantified by the scoring function that identifies atypical fluctuations. This criterion resists under and over fitting data as an alternative to employing the Bayesian or Akaike information criterion. Multiple estimates for the probability density reflect uncertainties due to statistical fluctuations in random samples. Scaled quantile residual plots are also introduced as an effective diagnostic to visualize the quality of the estimated probability densities. Benchmark tests show that estimates for the probability density function (PDF) converge to the true PDF as sample size increases on particularly difficult test probability densities that include cases with discontinuities, multi-resolution scales, heavy tails, and singularities. These results indicate the method has general applicability for high throughput statistical inference.

High throughput nonparametric probability density estimation

PubMed Central

Farmer, Jenny

2018-01-01

In high throughput applications, such as those found in bioinformatics and finance, it is important to determine accurate probability distribution functions despite only minimal information about data characteristics, and without using human subjectivity. Such an automated process for univariate data is implemented to achieve this goal by merging the maximum entropy method with single order statistics and maximum likelihood. The only required properties of the random variables are that they are continuous and that they are, or can be approximated as, independent and identically distributed. A quasi-log-likelihood function based on single order statistics for sampled uniform random data is used to empirically construct a sample size invariant universal scoring function. Then a probability density estimate is determined by iteratively improving trial cumulative distribution functions, where better estimates are quantified by the scoring function that identifies atypical fluctuations. This criterion resists under and over fitting data as an alternative to employing the Bayesian or Akaike information criterion. Multiple estimates for the probability density reflect uncertainties due to statistical fluctuations in random samples. Scaled quantile residual plots are also introduced as an effective diagnostic to visualize the quality of the estimated probability densities. Benchmark tests show that estimates for the probability density function (PDF) converge to the true PDF as sample size increases on particularly difficult test probability densities that include cases with discontinuities, multi-resolution scales, heavy tails, and singularities. These results indicate the method has general applicability for high throughput statistical inference. PMID:29750803

N-representability of the Jastrow wave function pair density of the lowest-order.

PubMed

Higuchi, Katsuhiko; Higuchi, Masahiko

2017-08-08

Conditions for the N-representability of the pair density (PD) are needed for the development of the PD functional theory. We derive sufficient conditions for the N-representability of the PD that is calculated from the Jastrow wave function within the lowest order. These conditions are used as the constraints on the correlation function of the Jastrow wave function. A concrete procedure to search the suitable correlation function is also presented.

Trunk density profile estimates from dual X-ray absorptiometry.

PubMed

Wicke, Jason; Dumas, Geneviève A; Costigan, Patrick A

2008-01-01

Accurate body segment parameters are necessary to estimate joint loads when using biomechanical models. Geometric methods can provide individualized data for these models but the accuracy of the geometric methods depends on accurate segment density estimates. The trunk, which is important in many biomechanical models, has the largest variability in density along its length. Therefore, the objectives of this study were to: (1) develop a new method for modeling trunk density profiles based on dual X-ray absorptiometry (DXA) and (2) develop a trunk density function for college-aged females and males that can be used in geometric methods. To this end, the density profiles of 25 females and 24 males were determined by combining the measurements from a photogrammetric method and DXA readings. A discrete Fourier transformation was then used to develop the density functions for each sex. The individual density and average density profiles compare well with the literature. There were distinct differences between the profiles of two of participants (one female and one male), and the average for their sex. It is believed that the variations in these two participants' density profiles were a result of the amount and distribution of fat they possessed. Further studies are needed to support this possibility. The new density functions eliminate the uniform density assumption associated with some geometric models thus providing more accurate trunk segment parameter estimates. In turn, more accurate moments and forces can be estimated for the kinetic analyses of certain human movements.

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

Optimization of an exchange-correlation density functional for water

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

Fritz, Michelle; Fernández-Serra, Marivi; Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794-3800

2016-06-14

We describe a method, that we call data projection onto parameter space (DPPS), to optimize an energy functional of the electron density, so that it reproduces a dataset of experimental magnitudes. Our scheme, based on Bayes theorem, constrains the optimized functional not to depart unphysically from existing ab initio functionals. The resulting functional maximizes the probability of being the “correct” parameterization of a given functional form, in the sense of Bayes theory. The application of DPPS to water sheds new light on why density functional theory has performed rather poorly for liquid water, on what improvements are needed, and onmore » the intrinsic limitations of the generalized gradient approximation to electron exchange and correlation. Finally, we present tests of our water-optimized functional, that we call vdW-DF-w, showing that it performs very well for a variety of condensed water systems.« less

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.

Lower grey matter density and functional connectivity in the anterior insula in smokers compared to never-smokers

PubMed Central

Stoeckel, Luke E.; Chai, Xiaoqian J.; Zhang, Jiahe; Whitfield-Gabrieli, Susan; Evins, A. Eden

2015-01-01

Rationale While nicotine addiction is characterized by both structural and functional abnormalities in brain networks involved in salience and cognitive control, few studies have integrated these data to understand how these abnormalities may support addiction. Objectives (1) To evaluate grey matter density and functional connectivity of the anterior insula in cigarette smokers and never-smokers and (2) characterize how differences in these measures related to smoking behavior. Methods We compared structural MRI (grey matter density via voxel-based morphometry) and seed-based functional connectivity MRI data in 16 minimally deprived smokers and 16 matched never-smokers. Results Compared to controls, smokers had lower grey matter density in left anterior insula extending into inferior frontal and temporal cortex. Grey matter density in this region was inversely correlated with cigarettes smoked per day. Smokers exhibited negative functional connectivity (anti-correlation) between the anterior insula and regions involved in cognitive control (left lateral prefrontal cortex) and semantic processing / emotion regulation (lateral temporal cortex), whereas controls exhibited positive connectivity between these regions. Conclusions There were differences in the anterior insula, a central region in the brain’s salience network, when comparing both volumetric and functional connectivity data between cigarette smokers and never smokers. Volumetric data, but not the functional connectivity data, was also associated with an aspect of smoking behavior (daily cigarettes smoked). PMID:25990865

Lower gray matter density and functional connectivity in the anterior insula in smokers compared with never smokers.

PubMed

Stoeckel, Luke E; Chai, Xiaoqian J; Zhang, Jiahe; Whitfield-Gabrieli, Susan; Evins, A Eden

2016-07-01

Although nicotine addiction is characterized by both structural and functional abnormalities in brain networks involved in salience and cognitive control, few studies have integrated these data to understand how these abnormalities may support addiction. This study aimed to (1) evaluate gray matter density and functional connectivity of the anterior insula in cigarette smokers and never smokers and (2) characterize how differences in these measures were related to smoking behavior. We compared structural magnetic resonance imaging (MRI) (gray matter density via voxel-based morphometry) and seed-based functional connectivity MRI data in 16 minimally deprived smokers and 16 matched never smokers. Compared with controls, smokers had lower gray matter density in left anterior insula extending into inferior frontal and temporal cortex. Gray matter density in this region was inversely correlated with cigarettes smoked per day. Smokers exhibited negative functional connectivity (anti-correlation) between the anterior insula and regions involved in cognitive control (left lPFC) and semantic processing/emotion regulation (lateral temporal cortex), whereas controls exhibited positive connectivity between these regions. There were differences in the anterior insula, a central region in the brain's salience network, when comparing both volumetric and functional connectivity data between cigarette smokers and never smokers. Volumetric data, but not the functional connectivity data, were also associated with an aspect of smoking behavior (daily cigarettes smoked). © 2015 Society for the Study of Addiction.

π-π stacking tackled with density functional theory

PubMed Central

Swart, Marcel; van der Wijst, Tushar; Fonseca Guerra, Célia

2007-01-01

Through comparison with ab initio reference data, we have evaluated the performance of various density functionals for describing π-π interactions as a function of the geometry between two stacked benzenes or benzene analogs, between two stacked DNA bases, and between two stacked Watson–Crick pairs. Our main purpose is to find a robust and computationally efficient density functional to be used specifically and only for describing π-π stacking interactions in DNA and other biological molecules in the framework of our recently developed QM/QM approach "QUILD". In line with previous studies, most standard density functionals recover, at best, only part of the favorable stacking interactions. An exception is the new KT1 functional, which correctly yields bound π-stacked structures. Surprisingly, a similarly good performance is achieved with the computationally very robust and efficient local density approximation (LDA). Furthermore, we show that classical electrostatic interactions determine the shape and depth of the π-π stacking potential energy surface. Figure Additivity approximation for the π-π interaction between two stacked Watson–Crick base pairs in terms of pairwise interactions between individual bases Electronic supplementary material The online version of this article (doi:10.1007/s00894-007-0239-y) contains supplementary material, which is available to authorized users. PMID:17874150

Compton profiles of NiO and TiO2 obtained from first principles GWA spectral function

NASA Astrophysics Data System (ADS)

S, M. Khidzir; M, F. M. Halid; W, A. T. Wan Abdullah

2016-06-01

In this work, we first use momentum density studies to understand strongly correlated electron behavior, which is typically seen in transition metal oxides. We observe that correlated electron behavior as seen in bulk NiO is due to the Fermi break located in the middle of overlapping spectral functions obtained from a GW (G is Green’s function and W is the screened Coulomb interaction) approximation (GWA) calculation while in the case of TiO2 we can see that the origin of the constant momentum distribution in lower momenta is due to a pile up of spectra before the Fermi energy. These observations are then used to compare our calculated Compton profiles with previous experimental studies of Fukamachi and Limandri. Our calculations for NiO are observed to follow the same trend as the experimental profile but it is seen to have a wide difference in the case of TiO2before the Fermi break. The ground state momentum densities differ significantly from the quasiparticle momentum density, thus stressing the importance of the quasiparticle wave function as the input for the study of charge density and the electron localization function. Finally we perform a calculation of the quasiparticle renormalization function, giving a quantitative description of the discontinuity of the GWA momentum density.

The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory

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

Jin, Yifan; Bartlett, Rodney J., E-mail: bartlett@qtp.ufl.edu

This manuscript presents the second, consistent density functional in the QTP (Quantum Theory Project) family, that is, the CAM-QTP(01). It is a new range-separated exchange-correlation functional in which the non-local exchange contribution is 100% at large separation. It follows the same basic principles of this family that the Kohn-Sham eigenvalues of the occupied orbitals approximately equal the vertical ionization energies, which is not fulfilled by most of the traditional density functional methods. This new CAM-QTP(01) functional significantly improves the accuracy of the vertical excitation energies especially for the Rydberg states in the test set. It also reproduces many other propertiesmore » such as geometries, reaction barrier heights, and atomization energies.« less

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

Quantitative computed tomography of lung parenchyma in patients with emphysema: analysis of higher-density lung regions

NASA Astrophysics Data System (ADS)

Lederman, Dror; Leader, Joseph K.; Zheng, Bin; Sciurba, Frank C.; Tan, Jun; Gur, David

2011-03-01

Quantitative computed tomography (CT) has been widely used to detect and evaluate the presence (or absence) of emphysema applying the density masks at specific thresholds, e.g., -910 or -950 Hounsfield Unit (HU). However, it has also been observed that subjects with similar density-mask based emphysema scores could have varying lung function, possibly indicating differences of disease severity. To assess this possible discrepancy, we investigated whether density distribution of "viable" lung parenchyma regions with pixel values > -910 HU correlates with lung function. A dataset of 38 subjects, who underwent both pulmonary function testing and CT examinations in a COPD SCCOR study, was assembled. After the lung regions depicted on CT images were automatically segmented by a computerized scheme, we systematically divided the lung parenchyma into different density groups (bins) and computed a number of statistical features (i.e., mean, standard deviation (STD), skewness of the pixel value distributions) in these density bins. We then analyzed the correlations between each feature and lung function. The correlation between diffusion lung capacity (DLCO) and STD of pixel values in the bin of -910HU <= PV < -750HU was -0.43, as compared with a correlation of -0.49 obtained between the post-bronchodilator ratio (FEV1/FVC) measured by the forced expiratory volume in 1 second (FEV1) dividing the forced vital capacity (FVC) and the STD of pixel values in the bin of -1024HU <= PV < -910HU. The results showed an association between the distribution of pixel values in "viable" lung parenchyma and lung function, which indicates that similar to the conventional density mask method, the pixel value distribution features in "viable" lung parenchyma areas may also provide clinically useful information to improve assessments of lung disease severity as measured by lung functional tests.

Econometric studies of urban population density: a survey.

PubMed

Mcdonald, J F

1989-01-01

This paper presents the 1st reasonably comprehensive survey of empirical research of urban population densities since the publication of the book by Edmonston in 1975. The survey summarizes contributions to empirical knowledge that have been made since 1975 and points toward possible areas for additional research. The paper also provides a brief interpretative intellectual history of the topic. It begins with a personal overview of research in the field. The next section discusses econometric issues that arise in the estimation of population density functions in which density is a function only of a distance to the central business district of the urban area. Section 4 summarizes the studies of a single urban area that went beyond the estimation of simple distance-density functions, and Section 5 discusses studies that sought to explain the variations across urban areas in population density patterns. McDonald refers to the standard theory of urban population density throughout the paper. This basic model is presented in the textbook by Mills and Hamilton and it is assumed that the reader is familiar with the model.

Evaluating the B-cell density with various activation functions using White Noise Path Integral Approach

NASA Astrophysics Data System (ADS)

Aban, C. J. G.; Bacolod, R. O.; Confesor, M. N. P.

2015-06-01

A The White Noise Path Integral Approach is used in evaluating the B-cell density or the number of B-cell per unit volume for a basic type of immune system response based on the modeling done by Perelson and Wiegel. From the scaling principles of Perelson [1], the B- cell density is obtained where antigens and antibodies mutates and activation function f(|S-SA|) is defined describing the interaction between a specific antigen and a B-cell. If the activation function f(|S-SA|) is held constant, the major form of the B-cell density evaluated using white noise analysis is similar to the form of the B-cell density obtained by Perelson and Wiegel using a differential approach.A piecewise linear functionis also used to describe the activation f(|S-SA|). If f(|S-SA|) is zero, the density decreases exponentially. If f(|S-SA|) = S-SA-SB, the B- cell density increases exponentially until it reaches a certain maximum value. For f(|S-SA|) = 2SA-SB-S, the behavior of B-cell density is oscillating and remains to be in small values.

Adequate representation of charge polarization effects leads to a successful treatment of the CF4 + SiCl4 → CCl4 + SiF4 reaction by density functional theory.

PubMed

Li, Ruifang; Zhao, Yan; Truhlar, Donald G

2011-02-28

Adequate polarization functions reduce the error of density functional theory (DFT) for the heat of reaction for CF(4) + SiCl(4) from ∼9-12 kcal mol(-1) to ∼2-4 kcal mol(-1), and using an improved density functional further reduces it to ∼1 kcal mol(-1). This reaction was previously identified as a stumbling block for DFT, but we show that the problem with the previous calculations was not DFT but rather inadequate basis sets to account for intramolecular charge polarization.

Phase diagram of two-dimensional hard rods from fundamental mixed measure density functional theory

NASA Astrophysics Data System (ADS)

Wittmann, René; Sitta, Christoph E.; Smallenburg, Frank; Löwen, Hartmut

2017-10-01

A density functional theory for the bulk phase diagram of two-dimensional orientable hard rods is proposed and tested against Monte Carlo computer simulation data. In detail, an explicit density functional is derived from fundamental mixed measure theory and freely minimized numerically for hard discorectangles. The phase diagram, which involves stable isotropic, nematic, smectic, and crystalline phases, is obtained and shows good agreement with the simulation data. Our functional is valid for a multicomponent mixture of hard particles with arbitrary convex shapes and provides a reliable starting point to explore various inhomogeneous situations of two-dimensional hard rods and their Brownian dynamics.

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.

Lipopolysaccharide effects on the proliferation of NRK52E cells via alternations in gap-junction function.

PubMed

Hei, Ziqing; Zhang, Ailan; Wei, Jing; Gan, Xiaoliang; Wang, Yanling; Luo, Gangjian; Li, Xiaoyun

2012-07-01

Gap junctions regulate proper kidney function by facilitating intercellular communication, vascular conduction, and tubular purinergic signaling. However, no clear relationship has been described between gap-junction function and acute kidney injury induced by the endotoxin lipopolysaccharide (LPS). Normal rat kidney epithelial cells (NRK52E cells) were seeded at high and low densities to promote or impede gap-junction formation, respectively, and establish distinctive levels of intercellular communication in culture. Cells were then challenged with LPS at various concentrations (10-1,000 ng/mL). LPS-induced formation and function of gap junctions were assessed by measuring changes in cell proliferation and colony-forming rates, fluorescent dye transmission to adjacent cells, expression levels of connexin43, and repositioning of confluent cells in response to the gap junction inhibitor oleamide or agonist retinoic acid. The cell proliferation rate and colony-forming rate of high- and low-density NRK52E cells were decreased upon LPS challenge, in a dose-dependent manner. The colony-forming rate of confluent high-density cells was significantly lower than that of low-density cells. Oleamide treatment raised the LPS-induced colony-forming rate of high-density cells, whereas retinoic acid decreased the rate. Neither oleamide nor retinoic acid significantly affected the LPS-induced colony-forming rate of low-density cells. Fluorescence transmission of high-density cells was reduced by LPS challenge, in a dose-dependent manner, but inclusion of retinoic acid increased the LPS-induced transmission of fluorescence. LPS challenge of either high- or low-density NRK52E cells resulted in down-regulated connexin43 expression. Gap-junction function plays an important role in concentration-dependent cytotoxic effect of LPS on normal rat kidney cells in vitro.

Structural, Electronic and Dynamical Properties of Curium Monopnictides: Density Functional Calculations

NASA Astrophysics Data System (ADS)

Roondhe, Basant; Upadhyay, Deepak; Som, Narayan; Pillai, Sharad B.; Shinde, Satyam; Jha, Prafulla K.

2017-03-01

The structural, electronic, dynamical and thermodynamical properties of CmX (X = N, P, As, Sb, and Bi) compounds are studied using first principles calculations within density functional theory. The Perdew-Burke-Ernzerhof spin polarized generalized gradient approximation and Perdew-Wang (PW) spin polarized local density approximation as the exchange correlational functionals are used in these calculations. There is a good agreement between the present and previously reported data. The calculated electronic density of states suggests that the curium monopnictides are metallic in nature, which is consistent with earlier studies. The significant values of magnetic moment suggest their magnetic nature. The phonon dispersion curves and phonon density of states are also calculated, which depict the dynamical stability of these compounds. There is a significant separation between the optical and acoustical phonon branches. The temperature dependence of the thermodynamical functions are also calculated and discussed. Internal energy and vibrational contribution to the Helmholtz free energy increases and decreases, respectively, with temperature. The entropy increases with temperature. The specific heat at constant volume and Debye temperature obey Debye theory. The temperature variation of the considered thermodynamical functions is in line with those of other crystalline solids.

Statistical tests for whether a given set of independent, identically distributed draws comes from a specified probability density.

PubMed

Tygert, Mark

2010-09-21

We discuss several tests for determining whether a given set of independent and identically distributed (i.i.d.) draws does not come from a specified probability density function. The most commonly used are Kolmogorov-Smirnov tests, particularly Kuiper's variant, which focus on discrepancies between the cumulative distribution function for the specified probability density and the empirical cumulative distribution function for the given set of i.i.d. draws. Unfortunately, variations in the probability density function often get smoothed over in the cumulative distribution function, making it difficult to detect discrepancies in regions where the probability density is small in comparison with its values in surrounding regions. We discuss tests without this deficiency, complementing the classical methods. The tests of the present paper are based on the plain fact that it is unlikely to draw a random number whose probability is small, provided that the draw is taken from the same distribution used in calculating the probability (thus, if we draw a random number whose probability is small, then we can be confident that we did not draw the number from the same distribution used in calculating the probability).

Level densities and γ-ray strength functions in Sn isotopes

NASA Astrophysics Data System (ADS)

Toft, H. K.; Larsen, A. C.; Agvaanluvsan, U.; Bürger, A.; Guttormsen, M.; Mitchell, G. E.; Nyhus, H. T.; Schiller, A.; Siem, S.; Syed, N. U. H.; Voinov, A.

2010-06-01

The nuclear level densities of Sn118,119 and the γ-ray strength functions of Sn116,118,119 below the neutron separation energy are extracted with the Oslo method using the (He3,αγ) and (He3,He3'γ) reactions. The level-density function of Sn119 displays steplike structures. The microcanonical entropies are deduced from the level densities, and the single neutron entropy of Sn119 is determined to be 1.7 ± 0.2 kB. Results from a combinatorial model support the interpretation that some of the low-energy steps in the level density function are caused by neutron pair breaking. An enhancement in all the γ-ray strength functions of Sn116-119, compared to standard models for radiative strength, is observed for the γ-ray energy region of ≃4-11 MeV. These small resonances all have a centroid energy of 8.0(1) MeV and an integrated strength corresponding to 1.7(9)% of the classical Thomas-Reiche-Kuhn sum rule. The Sn resonances may be due to electric dipole neutron skin oscillations or to an enhancement of the giant magnetic dipole resonance.

A density functional theory for association of fluid molecules with a functionalized surface: fluid-wall single and double bonding.

PubMed

Haghmoradi, Amin; Wang, Le; Chapman, Walter G

2017-02-01

In this manuscript we extend Wertheim's two-density formalism beyond its first order to model a system of fluid molecules with a single association site close to a planar hard wall with association sites on its surface in a density functional theory framework. The association sites of the fluid molecules are small enough that they can form only one bond, while the wall association sites are large enough to bond with more than one fluid molecule. The effects of temperature and of bulk fluid and wall site densities on the fluid density profile, extent of association, and competition between single and double bonding of fluid segments at the wall sites versus distance from the wall are presented. The theory predictions are compared with new Monte Carlo simulation results and they are in good agreement. The theory captures the surface coverage over wide ranges of temperature and bulk density by introducing the effect of steric hindrance in fluid association at a wall site.

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.