Gauge invariance of excitonic linear and nonlinear optical response

NASA Astrophysics Data System (ADS)

Taghizadeh, Alireza; Pedersen, T. G.

2018-05-01

We study the equivalence of four different approaches to calculate the excitonic linear and nonlinear optical response of multiband semiconductors. These four methods derive from two choices of gauge, i.e., length and velocity gauges, and two ways of computing the current density, i.e., direct evaluation and evaluation via the time-derivative of the polarization density. The linear and quadratic response functions are obtained for all methods by employing a perturbative density-matrix approach within the mean-field approximation. The equivalence of all four methods is shown rigorously, when a correct interaction Hamiltonian is employed for the velocity gauge approaches. The correct interaction is written as a series of commutators containing the unperturbed Hamiltonian and position operators, which becomes equivalent to the conventional velocity gauge interaction in the limit of infinite Coulomb screening and infinitely many bands. As a case study, the theory is applied to hexagonal boron nitride monolayers, and the linear and nonlinear optical response found in different approaches are compared.

Time dependent density functional calculation of plasmon response in clusters

NASA Astrophysics Data System (ADS)

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

2003-02-01

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

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

NASA Astrophysics Data System (ADS)

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

2015-02-01

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

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

PubMed

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

2015-02-28

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

Characterization of the Earwig, Doru lineare, as a Predator of Larvae of the Fall Armyworm, Spodoptera frugiperda: A Functional Response Study

PubMed Central

Sueldo, Mabel Romero; Bruzzone, Octavio A.; Virla, Eduardo G.

2010-01-01

Spodoptera frugiperda Smith (Lepidoptera: Noctuidae) is considered as the most important pest of maize in almost all tropical America. In Argentina, the earwig Doru lineare Eschscholtz (Dermaptera: Forficulidae) has been observed preying on S. frugiperda egg masses in corn crops, but no data about its potential role as a biocontrol agent of this pest have been provided. The predation efficiency of D. lineare on newly emerged S. frugiperda larva was evaluated through a laboratory functional response study. D. lineare showed type II functional response to S. frugiperda larval density, and disc equation estimations of searching efficiency and handling time were (a) = 0.374 and (t) = 182.9 s, respectively. Earwig satiation occurred at 39.4 S. frugiperda larvae. PMID:20575739

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.

Local control theory using trajectory surface hopping and linear-response time-dependent density functional theory.

PubMed

Curchod, Basile F E; Penfold, Thomas J; Rothlisberger, Ursula; Tavernelli, Ivano

2013-01-01

The implementation of local control theory using nonadiabatic molecular dynamics within the framework of linear-response time-dependent density functional theory is discussed. The method is applied to study the photoexcitation of lithium fluoride, for which we demonstrate that this approach can efficiently generate a pulse, on-the-fly, able to control the population transfer between two selected electronic states. Analysis of the computed control pulse yields insights into the photophysics of the process identifying the relevant frequencies associated to the curvature of the initial and final state potential energy curves and their energy differences. The limitations inherent to the use of the trajectory surface hopping approach are also discussed.

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.

A Density Functional Approach to Polarizable Models: A Kim-Gordon-Response Density Interaction Potential for Molecular Simulations

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

Tabacchi, G; Hutter, J; Mundy, C

2005-04-07

A combined linear response--frozen electron density model has been implemented in a molecular dynamics scheme derived from an extended Lagrangian formalism. This approach is based on a partition of the electronic charge distribution into a frozen region described by Kim-Gordon theory, and a response contribution determined by the instaneous ionic configuration of the system. The method is free from empirical pair-potentials and the parameterization protocol involves only calculations on properly chosen subsystems. They apply this method to a series of alkali halides in different physical phases and are able to reproduce experimental structural and thermodynamic properties with an accuracy comparablemore » to Kohn-Sham density functional calculations.« less

Improving the assessment of predator functional responses by considering alternate prey and predator interactions.

PubMed

Chan, K; Boutin, S; Hossie, T J; Krebs, C J; O'Donoghue, M; Murray, D L

2017-07-01

To improve understanding of the complex and variable patterns of predator foraging behavior in natural systems, it is critical to determine how density-dependent predation and predator hunting success are mediated by alternate prey or predator interference. Despite considerable theory and debate seeking to place predator-prey interactions in a more realistic context, few empirical studies have quantified the role of alternate prey or intraspecific interactions on predator-prey dynamics. We assessed functional responses of two similarly sized, sympatric carnivores, lynx (Lynx canadensis) and coyotes (Canis latrans), foraging on common primary (snowshoe hares; Lepus americanus) and alternate (red squirrels; Tamiasciurus hudsonicus) prey in a natural system. Lynx exhibited a hyperbolic prey-dependent response to changes in hare density, which is characteristic of predators relying primarily on a single prey species. In contrast, the lynx-squirrel response was found to be linear ratio dependent, or inversely dependent on hare density. The coyote-hare and coyote-squirrel interactions also were linear and influenced by predator density. We explain these novel results by apparent use of spatial and temporal refuges by prey, and the likelihood that predators commonly experience interference and lack of satiation when foraging. Our study provides empirical support from a natural predator-prey system that (1) predation rate may not be limited at high prey densities when prey are small or rarely captured; (2) interference competition may influence the predator functional response; and (3) predator interference has a variable role across different prey types. Ultimately, distinct functional responses of predators to different prey types illustrates the complexity associated with predator-prey interactions in natural systems and highlights the need to investigate predator behavior and predation rate in relation to the broader ecological community. © 2017 by the Ecological Society of America.

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

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

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

Population dynamics and mutualism: Functional responses of benefits and costs

USGS Publications Warehouse

Holland, J. Nathaniel; DeAngelis, Donald L.; Bronstein, Judith L.

2002-01-01

We develop an approach for studying population dynamics resulting from mutualism by employing functional responses based on density‐dependent benefits and costs. These functional responses express how the population growth rate of a mutualist is modified by the density of its partner. We present several possible dependencies of gross benefits and costs, and hence net effects, to a mutualist as functions of the density of its partner. Net effects to mutualists are likely a monotonically saturating or unimodal function of the density of their partner. We show that fundamental differences in the growth, limitation, and dynamics of a population can occur when net effects to that population change linearly, unimodally, or in a saturating fashion. We use the mutualism between senita cactus and its pollinating seed‐eating moth as an example to show the influence of different benefit and cost functional responses on population dynamics and stability of mutualisms. We investigated two mechanisms that may alter this mutualism's functional responses: distribution of eggs among flowers and fruit abortion. Differences in how benefits and costs vary with density can alter the stability of this mutualism. In particular, fruit abortion may allow for a stable equilibrium where none could otherwise exist.

Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree–Fock and density functional theory via linear response

DOE PAGES

Yanai, Takeshi; Fann, George I.; Beylkin, Gregory; ...

2015-02-25

Using the fully numerical method for time-dependent Hartree–Fock and density functional theory (TD-HF/DFT) with the Tamm–Dancoff (TD) approximation we use a multiresolution analysis (MRA) approach to present our findings. From a reformulation with effective use of the density matrix operator, we obtain a general form of the HF/DFT linear response equation in the first quantization formalism. It can be readily rewritten as an integral equation with the bound-state Helmholtz (BSH) kernel for the Green's function. The MRA implementation of the resultant equation permits excited state calculations without virtual orbitals. Moreover, the integral equation is efficiently and adaptively solved using amore » numerical multiresolution solver with multiwavelet bases. Our implementation of the TD-HF/DFT methods is applied for calculating the excitation energies of H 2, Be, N 2, H 2O, and C 2H 4 molecules. The numerical errors of the calculated excitation energies converge in proportion to the residuals of the equation in the molecular orbitals and response functions. The energies of the excited states at a variety of length scales ranging from short-range valence excitations to long-range Rydberg-type ones are consistently accurate. It is shown that the multiresolution calculations yield the correct exponential asymptotic tails for the response functions, whereas those computed with Gaussian basis functions are too diffuse or decay too rapidly. Finally, we introduce a simple asymptotic correction to the local spin-density approximation (LSDA) so that in the TDDFT calculations, the excited states are correctly bound.« less

Global hybrids from the semiclassical atom theory satisfying the local density linear response.

PubMed

Fabiano, Eduardo; Constantin, Lucian A; Cortona, Pietro; Della Sala, Fabio

2015-01-13

We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the full local density approximation (LDA) linear response. These XC functionals represent the hybrid versions of the APBE functional [Phys. Rev. Lett. 2011, 106, 186406] yet employing an additional correlation functional which uses the localization concept of the correlation energy density to improve the compatibility with the Hartree-Fock exchange as well as the coupling-constant-resolved XC potential energy. Broad energetic and structural testing, including thermochemistry and geometry, transition metal complexes, noncovalent interactions, gold clusters and small gold-molecule interfaces, as well as an analysis of the hybrid parameters, show that our construction is quite robust. In particular, our testing shows that the resulting hybrid, including 20% of Hartree-Fock exchange and named hAPBE, performs remarkably well for a broad palette of systems and properties, being generally better than popular hybrids (PBE0 and B3LYP). Semiempirical dispersion corrections are also provided.

Speed-of-light limitations in passive linear media

NASA Astrophysics Data System (ADS)

Welters, Aaron; Avniel, Yehuda; Johnson, Steven G.

2014-08-01

We prove that well-known speed-of-light restrictions on electromagnetic energy velocity can be extended to a new level of generality, encompassing even nonlocal chiral media in periodic geometries, while at the same time weakening the underlying assumptions to only passivity and linearity of the medium (either with a transparency window or with dissipation). As was also shown by other authors under more limiting assumptions, passivity alone is sufficient to guarantee causality and positivity of the energy density (with no thermodynamic assumptions). Our proof is general enough to include a very broad range of material properties, including anisotropy, bianisotropy (chirality), nonlocality, dispersion, periodicity, and even delta functions or similar generalized functions. We also show that the "dynamical energy density" used by some previous authors in dissipative media reduces to the standard Brillouin formula for dispersive energy density in a transparency window. The results in this paper are proved by exploiting deep results from linear-response theory, harmonic analysis, and functional analysis that had previously not been brought together in the context of electrodynamics.

Evaluating and interpreting the chemical relevance of the linear response kernel for atoms II: open shell.

PubMed

Boisdenghien, Zino; Fias, Stijn; Van Alsenoy, Christian; De Proft, Frank; Geerlings, Paul

2014-07-28

Most of the work done on the linear response kernel χ(r,r') has focussed on its atom-atom condensed form χAB. Our previous work [Boisdenghien et al., J. Chem. Theory Comput., 2013, 9, 1007] was the first effort to truly focus on the non-condensed form of this function for closed (sub)shell atoms in a systematic fashion. In this work, we extend our method to the open shell case. To simplify the plotting of our results, we average our results to a symmetrical quantity χ(r,r'). This allows us to plot the linear response kernel for all elements up to and including argon and to investigate the periodicity throughout the first three rows in the periodic table and in the different representations of χ(r,r'). Within the context of Spin Polarized Conceptual Density Functional Theory, the first two-dimensional plots of spin polarized linear response functions are presented and commented on for some selected cases on the basis of the atomic ground state electronic configurations. Using the relation between the linear response kernel and the polarizability we compare the values of the polarizability tensor calculated using our method to high-level values.

When can a single-species, density-dependent model capture the dynamics of a consumer-resource system?

PubMed

Reynolds, Sara A; Brassil, Chad E

2013-12-21

Single-species population models often include density-dependence phenomenologically in order to approximate higher order mechanisms. Here we consider the common scenario in which density-dependence acts via depletion of a renewed resource. When the response of the resource is very quick relative to that of the consumer, the consumer dynamics can be captured by a single-species, density-dependent model. Time scale separation is used to show analytically how the shape of the density-dependent relationship depends on the type of resource and the form of the functional response. Resource types of abiotic, biotic, and biotic with migration are considered, in combination with linear and saturating functional responses. In some cases, we derive familiar forms of single-species models, adding to the justification for their use. In other scenarios novel forms of density-dependence are derived, for example an abiotic resource and a saturating functional response can result in a nonlinear density-dependent relationship in the associated single-species model of the consumer. In this case, the per capita relationship has both concave-up and concave-down sections. © 2013 Published by Elsevier Ltd. All rights reserved.

Experimental Investigation of Ultrafast Hydration Structure and Dynamics at Sub-Angstrom Lengthscales

ERIC Educational Resources Information Center

Coridan, Robert Henry

2009-01-01

This thesis outlines how meV-resolution inelastic x-ray scattering and causality-enforcing mathematics can be used to measure the dynamical density-density linear response function for liquid water with Angstrom spatial resolution and 50fs temporal resolution. The results are compared to high-resolution spectroscopic and scattering experiments and…

Linearly exact parallel closures for slab geometry

NASA Astrophysics Data System (ADS)

Ji, Jeong-Young; Held, Eric D.; Jhang, Hogun

2013-08-01

Parallel closures are obtained by solving a linearized kinetic equation with a model collision operator using the Fourier transform method. The closures expressed in wave number space are exact for time-dependent linear problems to within the limits of the model collision operator. In the adiabatic, collisionless limit, an inverse Fourier transform is performed to obtain integral (nonlocal) parallel closures in real space; parallel heat flow and viscosity closures for density, temperature, and flow velocity equations replace Braginskii's parallel closure relations, and parallel flow velocity and heat flow closures for density and temperature equations replace Spitzer's parallel transport relations. It is verified that the closures reproduce the exact linear response function of Hammett and Perkins [Phys. Rev. Lett. 64, 3019 (1990)] for Landau damping given a temperature gradient. In contrast to their approximate closures where the vanishing viscosity coefficient numerically gives an exact response, our closures relate the heat flow and nonvanishing viscosity to temperature and flow velocity (gradients).

Use of nonlinear programming to optimize performance response to energy density in broiler feed formulation.

PubMed

Guevara, V R

2004-02-01

A nonlinear programming optimization model was developed to maximize margin over feed cost in broiler feed formulation and is described in this paper. The model identifies the optimal feed mix that maximizes profit margin. Optimum metabolizable energy level and performance were found by using Excel Solver nonlinear programming. Data from an energy density study with broilers were fitted to quadratic equations to express weight gain, feed consumption, and the objective function income over feed cost in terms of energy density. Nutrient:energy ratio constraints were transformed into equivalent linear constraints. National Research Council nutrient requirements and feeding program were used for examining changes in variables. The nonlinear programming feed formulation method was used to illustrate the effects of changes in different variables on the optimum energy density, performance, and profitability and was compared with conventional linear programming. To demonstrate the capabilities of the model, I determined the impact of variation in prices. Prices for broiler, corn, fish meal, and soybean meal were increased and decreased by 25%. Formulations were identical in all other respects. Energy density, margin, and diet cost changed compared with conventional linear programming formulation. This study suggests that nonlinear programming can be more useful than conventional linear programming to optimize performance response to energy density in broiler feed formulation because an energy level does not need to be set.

Linear Response Function of Bond-Order

PubMed Central

Suzuki, Nayuta; Mitsuta, Yuki; Okumura, Mitsutaka; Yamanaka, Shusuke

2016-01-01

We present the linear response function of bond-orders (LRF-BO) based on a real space integration scheme for molecular systems. As in the case of the LRF of density, the LRF-BO is defined as the response of the bond order of the molecule for the virtual perturbation. Our calculations show that the LRF-BO enables us not only to detect inductive and resonating effects of conjugating systems, but also to predict pKa values on substitution groups via linear relationships between the Hammett constants and the LRF-BO values for meta- and para-substituted benzoic acids. More importantly, the LRF-BO values for the O-H bonds strongly depend on the sites to which the virtual perturbation is applied, implying that the LRF-BO values include essential information about reaction mechanism of the acid-dissociation of substituted benzoic acids. PMID:27792148

Frequency domain system identification of helicopter rotor dynamics incorporating models with time periodic coefficients

NASA Astrophysics Data System (ADS)

Hwang, Sunghwan

1997-08-01

One of the most prominent features of helicopter rotor dynamics in forward flight is the periodic coefficients in the equations of motion introduced by the rotor rotation. The frequency response characteristics of such a linear time periodic system exhibits sideband behavior, which is not the case for linear time invariant systems. Therefore, a frequency domain identification methodology for linear systems with time periodic coefficients was developed, because the linear time invariant theory cannot account for sideband behavior. The modulated complex Fourier series was introduced to eliminate the smearing effect of Fourier series expansions of exponentially modulated periodic signals. A system identification theory was then developed using modulated complex Fourier series expansion. Correlation and spectral density functions were derived using the modulated complex Fourier series expansion for linear time periodic systems. Expressions of the identified harmonic transfer function were then formulated using the spectral density functions both with and without additive noise processes at input and/or output. A procedure was developed to identify parameters of a model to match the frequency response characteristics between measured and estimated harmonic transfer functions by minimizing an objective function defined in terms of the trace of the squared frequency response error matrix. Feasibility was demonstrated by the identification of the harmonic transfer function and parameters for helicopter rigid blade flapping dynamics in forward flight. This technique is envisioned to satisfy the needs of system identification in the rotating frame, especially in the context of individual blade control. The technique was applied to the coupled flap-lag-inflow dynamics of a rigid blade excited by an active pitch link. The linear time periodic technique results were compared with the linear time invariant technique results. Also, the effect of noise processes and initial parameter guess on the identification procedure were investigated. To study the effect of elastic modes, a rigid blade with a trailing edge flap excited by a smart actuator was selected and system parameters were successfully identified, but with some expense of computational storage and time. Conclusively, the linear time periodic technique substantially improved the identified parameter accuracy compared to the linear time invariant technique. Also, the linear time periodic technique was robust to noises and initial guess of parameters. However, an elastic mode of higher frequency relative to the system pumping frequency tends to increase the computer storage requirement and computing time.

Synthesis, characterization and calculated non-linear optical properties of two new chalcones

NASA Astrophysics Data System (ADS)

Singh, Ashok Kumar; Saxena, Gunjan; Prasad, Rajendra; Kumar, Abhinav

2012-06-01

Two new chalcones viz 3-(4-(benzyloxy)phenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one (1) and 3-(4-chlorophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one (2) have been prepared and characterized by micro analyses, 1H NMR, IR, UV-Vis spectroscopy and single crystal X-ray. The first static hyperpolarizability (β) for both the compounds has been investigated by density functional theory (DFT). Also, the solvent-induced effects on the non-linear optical properties (NLO) were studied by using self-consistent reaction field (SCRF) method. As the solvent polarity increases, the β value increases monotonically. The electronic absorption bands of both 1 and 2 have been assigned by time dependent density functional theory (TD-DFT). Both the compounds displayed better non-linear optical (NLO) responses than the standard p-nitroaniline (pNA).

A Hybrid Density Functional Theory/Molecular Mechanics Approach for Linear Response Properties in Heterogeneous Environments.

PubMed

Rinkevicius, Zilvinas; Li, Xin; Sandberg, Jaime A R; Mikkelsen, Kurt V; Ågren, Hans

2014-03-11

We introduce a density functional theory/molecular mechanical approach for computation of linear response properties of molecules in heterogeneous environments, such as metal surfaces or nanoparticles embedded in solvents. The heterogeneous embedding environment, consisting from metallic and nonmetallic parts, is described by combined force fields, where conventional force fields are used for the nonmetallic part and capacitance-polarization-based force fields are used for the metallic part. The presented approach enables studies of properties and spectra of systems embedded in or placed at arbitrary shaped metallic surfaces, clusters, or nanoparticles. The capability and performance of the proposed approach is illustrated by sample calculations of optical absorption spectra of thymidine absorbed on gold surfaces in an aqueous environment, where we study how different organizations of the gold surface and how the combined, nonadditive effect of the two environments is reflected in the optical absorption spectrum.

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

PubMed

Romaniello, P; de Boeij, P L

2005-04-22

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

Linear response coupled cluster theory with the polarizable continuum model within the singles approximation for the solvent response.

PubMed

Caricato, Marco

2018-04-07

We report the theory and the implementation of the linear response function of the coupled cluster (CC) with the single and double excitations method combined with the polarizable continuum model of solvation, where the correlation solvent response is approximated with the perturbation theory with energy and singles density (PTES) scheme. The singles name is derived from retaining only the contribution of the CC single excitation amplitudes to the correlation density. We compare the PTES working equations with those of the full-density (PTED) method. We then test the PTES scheme on the evaluation of excitation energies and transition dipoles of solvated molecules, as well as of the isotropic polarizability and specific rotation. Our results show a negligible difference between the PTED and PTES schemes, while the latter affords a significantly reduced computational cost. This scheme is general and can be applied to any solvation model that includes mutual solute-solvent polarization, including explicit models. Therefore, the PTES scheme is a competitive approach to compute response properties of solvated systems using CC methods.

Linear response coupled cluster theory with the polarizable continuum model within the singles approximation for the solvent response

NASA Astrophysics Data System (ADS)

Caricato, Marco

2018-04-01

We report the theory and the implementation of the linear response function of the coupled cluster (CC) with the single and double excitations method combined with the polarizable continuum model of solvation, where the correlation solvent response is approximated with the perturbation theory with energy and singles density (PTES) scheme. The singles name is derived from retaining only the contribution of the CC single excitation amplitudes to the correlation density. We compare the PTES working equations with those of the full-density (PTED) method. We then test the PTES scheme on the evaluation of excitation energies and transition dipoles of solvated molecules, as well as of the isotropic polarizability and specific rotation. Our results show a negligible difference between the PTED and PTES schemes, while the latter affords a significantly reduced computational cost. This scheme is general and can be applied to any solvation model that includes mutual solute-solvent polarization, including explicit models. Therefore, the PTES scheme is a competitive approach to compute response properties of solvated systems using CC methods.

Thermo-mechanical characterization of silicone foams

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

Rangaswamy, Partha; Smith, Nickolaus A.; Cady, Carl M.

Cellular solids such as elastomeric foams are used in many structural applications to absorb and dissipate energy, due to their light weight (low density) and high energy absorption capability. In this paper we will discuss foams derived from S5370, a silicone foam formulation developed by Dow Corning. In the application presented, the foam is consolidated into a cushion component of constant thickness but variable density. A mechanical material model developed by Lewis (2013), predicts material response, in part, as a function of relative density. To determine the required parameters for this model we have obtained the mechanical response in compressionmore » for ambient, cold and hot temperatures. The variable density cushion provided samples sufficient samples so that the effect of sample initial density on the mechanical response could be studied. The mechanical response data showed extreme sensitivity to relative density. We also observed at strains corresponding to 1 MPa a linear relationship between strain and initial density for all temperatures. Samples taken from parts with a history of thermal cycling demonstrated a stiffening response that was a function of temperature, with the trend of more stiffness as temperature increased above ambient. This observation is in agreement with the entropic effects on the thermo-mechanical behavior of silicone polymers. In this study, we present the experimental methods necessary for the development of a material model, the testing protocol, analysis of test data, and a discussion of load (stress) and gap (strain) as a function of sample initial densities and temperatures« less

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

Dielectric response in Bloch’s hydrodynamic model of an electron-ion plasma

NASA Astrophysics Data System (ADS)

Ishikawa, K.; Felderhof, B. U.

The linear response of an electron-ion plasma to an applied oscillating electric field is studied within the framework of Bloch’s classical hydrodynamic model. The ions are assumed to be fixed in space and distributed according to a known probability distribution. The linearized equations of motion for electron density and flow velocity are studied with the aid of a multiple scattering analysis and cluster expansion. This allows systematic reduction of the many-ion problem to a composition of few-ion problems, and shows how the longitudinal dielectric response function can in principle be calculated.

Nonharmonicity in vibrated granular solids

NASA Astrophysics Data System (ADS)

Schreck, Carl

2012-02-01

We have shown that granular packings composed of frictionless particles with repulsive contact interactions are strongly nonharmonic. When infinitesimally perturbed along linear response eigenmodes of the static packing, energy leaks from the original mode of vibration to a continuum of frequencies due solely to contact breaking even when the system is under significant compression. Further, vibrated packings possess well-defined equilibrium positions that are different than those of the unperturbed packing. The vibrational density of states obtained using the displacement matrix and velocity autocorrelation function methods exhibit an increase in the number of low-frequency modes over that obtained from linear response of the static packing. The form of the density of states in vibrated granular packings is reminiscent of the low-frequency behavior of the vibrational density of states in fluid systems. We also investigate the effects of inter-particle friction, dissipation, particle shape, and degree of positional order on the density of states and thermal transport properties in driven granular packings.

Compensatory selection for roads over natural linear features by wolves in northern Ontario: Implications for caribou conservation

PubMed Central

Patterson, Brent R.; Anderson, Morgan L.; Rodgers, Arthur R.; Vander Vennen, Lucas M.; Fryxell, John M.

2017-01-01

Woodland caribou (Rangifer tarandus caribou) in Ontario are a threatened species that have experienced a substantial retraction of their historic range. Part of their decline has been attributed to increasing densities of anthropogenic linear features such as trails, roads, railways, and hydro lines. These features have been shown to increase the search efficiency and kill rate of wolves. However, it is unclear whether selection for anthropogenic linear features is additive or compensatory to selection for natural (water) linear features which may also be used for travel. We studied the selection of water and anthropogenic linear features by 52 resident wolves (Canis lupus x lycaon) over four years across three study areas in northern Ontario that varied in degrees of forestry activity and human disturbance. We used Euclidean distance-based resource selection functions (mixed-effects logistic regression) at the seasonal range scale with random coefficients for distance to water linear features, primary/secondary roads/railways, and hydro lines, and tertiary roads to estimate the strength of selection for each linear feature and for several habitat types, while accounting for availability of each feature. Next, we investigated the trade-off between selection for anthropogenic and water linear features. Wolves selected both anthropogenic and water linear features; selection for anthropogenic features was stronger than for water during the rendezvous season. Selection for anthropogenic linear features increased with increasing density of these features on the landscape, while selection for natural linear features declined, indicating compensatory selection of anthropogenic linear features. These results have implications for woodland caribou conservation. Prey encounter rates between wolves and caribou seem to be strongly influenced by increasing linear feature densities. This behavioral mechanism–a compensatory functional response to anthropogenic linear feature density resulting in decreased use of natural travel corridors–has negative consequences for the viability of woodland caribou. PMID:29117234

Compensatory selection for roads over natural linear features by wolves in northern Ontario: Implications for caribou conservation.

PubMed

Newton, Erica J; Patterson, Brent R; Anderson, Morgan L; Rodgers, Arthur R; Vander Vennen, Lucas M; Fryxell, John M

2017-01-01

Woodland caribou (Rangifer tarandus caribou) in Ontario are a threatened species that have experienced a substantial retraction of their historic range. Part of their decline has been attributed to increasing densities of anthropogenic linear features such as trails, roads, railways, and hydro lines. These features have been shown to increase the search efficiency and kill rate of wolves. However, it is unclear whether selection for anthropogenic linear features is additive or compensatory to selection for natural (water) linear features which may also be used for travel. We studied the selection of water and anthropogenic linear features by 52 resident wolves (Canis lupus x lycaon) over four years across three study areas in northern Ontario that varied in degrees of forestry activity and human disturbance. We used Euclidean distance-based resource selection functions (mixed-effects logistic regression) at the seasonal range scale with random coefficients for distance to water linear features, primary/secondary roads/railways, and hydro lines, and tertiary roads to estimate the strength of selection for each linear feature and for several habitat types, while accounting for availability of each feature. Next, we investigated the trade-off between selection for anthropogenic and water linear features. Wolves selected both anthropogenic and water linear features; selection for anthropogenic features was stronger than for water during the rendezvous season. Selection for anthropogenic linear features increased with increasing density of these features on the landscape, while selection for natural linear features declined, indicating compensatory selection of anthropogenic linear features. These results have implications for woodland caribou conservation. Prey encounter rates between wolves and caribou seem to be strongly influenced by increasing linear feature densities. This behavioral mechanism-a compensatory functional response to anthropogenic linear feature density resulting in decreased use of natural travel corridors-has negative consequences for the viability of woodland caribou.

Seabirds as indicators of marine food supplies: Cairns revisited

USGS Publications Warehouse

Piatt, John F.; Harding, Ann M.A.; Shultz, Michael T.; Speckman, Suzann G.; van Pelt, Thomas I.; Drew, Gary S.; Kettle, Arthur B.

2007-01-01

In his seminal paper about using seabirds as indicators of marine food supplies, Cairns (1987, Biol Oceanogr 5:261–271) predicted that (1) parameters of seabird biology and behavior would vary in curvilinear fashion with changes in food supply, (2) the threshold of prey density over which birds responded would be different for each parameter, and (3) different seabird species would respond differently to variation in food availability depending on foraging behavior and ability to adjust time budgets. We tested these predictions using data collected at colonies of common murre Uria aalge and black-legged kittiwake Rissa tridactyla in Cook Inlet, Alaska. (1) Of 22 seabird responses fitted with linear and non-linear functions, 16 responses exhibited significant curvilinear shapes, and Akaike’s information criterion (AIC) analysis indicated that curvilinear functions provided the best-fitting model for 12 of those. (2) However, there were few differences among parameters in their threshold to prey density, presumably because most responses ultimately depend upon a single threshold for prey acquisition at sea. (3) There were similarities and some differences in how species responded to variability in prey density. Both murres and kittiwakes minimized variability (CV < 15%) in their own body condition and growth of chicks in the face of high annual variability (CV = 69%) in local prey density. Whereas kittiwake breeding success (CV = 63%, r2 = 0.89) reflected prey variability, murre breeding success did not (CV = 29%, r2< 0.00). It appears that murres were able to buffer breeding success by reallocating discretionary ‘loafing’ time to foraging effort in response (r2 = 0.64) to declining prey density. Kittiwakes had little or no discretionary time, so fledging success was a more direct function of local prey density. Implications of these results for using ‘seabirds as indicators’ are discussed.

Non-linear feeding functional responses in the Greater Flamingo (Phoenicopterus roseus) predict immediate negative impact of wetland degradation on this flagship species

PubMed Central

Deville, Anne-Sophie; Grémillet, David; Gauthier-Clerc, Michel; Guillemain, Matthieu; Von Houwald, Friederike; Gardelli, Bruno; Béchet, Arnaud

2013-01-01

Accurate knowledge of the functional response of predators to prey density is essential for understanding food web dynamics, to parameterize mechanistic models of animal responses to environmental change, and for designing appropriate conservation measures. Greater flamingos (Phoenicopterus roseus), a flagship species of Mediterranean wetlands, primarily feed on Artemias (Artemia spp.) in commercial salt pans, an industry which may collapse for economic reasons. Flamingos also feed on alternative prey such as Chironomid larvae (e.g., Chironomid spp.) and rice seeds (Oryza sativa). However, the profitability of these food items for flamingos remains unknown. We determined the functional responses of flamingos feeding on Artemias, Chironomids, or rice. Experiments were conducted on 11 captive flamingos. For each food item, we offered different ranges of food densities, up to 13 times natural abundance. Video footage allowed estimating intake rates. Contrary to theoretical predictions for filter feeders, intake rates did not increase linearly with increasing food density (type I). Intake rates rather increased asymptotically with increasing food density (type II) or followed a sigmoid shape (type III). Hence, flamingos were not able to ingest food in direct proportion to their abundance, possibly because of unique bill structure resulting in limited filtering capabilities. Overall, flamingos foraged more efficiently on Artemias. When feeding on Chironomids, birds had lower instantaneous rates of food discovery and required more time to extract food from the sediment and ingest it, than when filtering Artemias from the water column. However, feeding on rice was energetically more profitable for flamingos than feeding on Artemias or Chironomids, explaining their attraction for rice fields. Crucially, we found that food densities required for flamingos to reach asymptotic intake rates are rarely met under natural conditions. This allows us to predict an immediate negative effect of any decrease in prey density upon flamingo foraging performance. PMID:23762525

Accelerating molecular property calculations with nonorthonormal Krylov space methods

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

Furche, Filipp; Krull, Brandon T.; Nguyen, Brian D.

Here, we formulate Krylov space methods for large eigenvalue problems and linear equation systems that take advantage of decreasing residual norms to reduce the cost of matrix-vector multiplication. The residuals are used as subspace basis without prior orthonormalization, which leads to generalized eigenvalue problems or linear equation systems on the Krylov space. These nonorthonormal Krylov space (nKs) algorithms are favorable for large matrices with irregular sparsity patterns whose elements are computed on the fly, because fewer operations are necessary as the residual norm decreases as compared to the conventional method, while errors in the desired eigenpairs and solution vectors remainmore » small. We consider real symmetric and symplectic eigenvalue problems as well as linear equation systems and Sylvester equations as they appear in configuration interaction and response theory. The nKs method can be implemented in existing electronic structure codes with minor modifications and yields speed-ups of 1.2-1.8 in typical time-dependent Hartree-Fock and density functional applications without accuracy loss. The algorithm can compute entire linear subspaces simultaneously which benefits electronic spectra and force constant calculations requiring many eigenpairs or solution vectors. The nKs approach is related to difference density methods in electronic ground state calculations, and particularly efficient for integral direct computations of exchange-type contractions. By combination with resolution-of-the-identity methods for Coulomb contractions, three- to fivefold speed-ups of hybrid time-dependent density functional excited state and response calculations are achieved.« less

Accelerating molecular property calculations with nonorthonormal Krylov space methods

DOE PAGES

Furche, Filipp; Krull, Brandon T.; Nguyen, Brian D.; ...

2016-05-03

Here, we formulate Krylov space methods for large eigenvalue problems and linear equation systems that take advantage of decreasing residual norms to reduce the cost of matrix-vector multiplication. The residuals are used as subspace basis without prior orthonormalization, which leads to generalized eigenvalue problems or linear equation systems on the Krylov space. These nonorthonormal Krylov space (nKs) algorithms are favorable for large matrices with irregular sparsity patterns whose elements are computed on the fly, because fewer operations are necessary as the residual norm decreases as compared to the conventional method, while errors in the desired eigenpairs and solution vectors remainmore » small. We consider real symmetric and symplectic eigenvalue problems as well as linear equation systems and Sylvester equations as they appear in configuration interaction and response theory. The nKs method can be implemented in existing electronic structure codes with minor modifications and yields speed-ups of 1.2-1.8 in typical time-dependent Hartree-Fock and density functional applications without accuracy loss. The algorithm can compute entire linear subspaces simultaneously which benefits electronic spectra and force constant calculations requiring many eigenpairs or solution vectors. The nKs approach is related to difference density methods in electronic ground state calculations, and particularly efficient for integral direct computations of exchange-type contractions. By combination with resolution-of-the-identity methods for Coulomb contractions, three- to fivefold speed-ups of hybrid time-dependent density functional excited state and response calculations are achieved.« less

Serenity: A subsystem quantum chemistry program.

PubMed

Unsleber, Jan P; Dresselhaus, Thomas; Klahr, Kevin; Schnieders, David; Böckers, Michael; Barton, Dennis; Neugebauer, Johannes

2018-05-15

We present the new quantum chemistry program Serenity. It implements a wide variety of functionalities with a focus on subsystem methodology. The modular code structure in combination with publicly available external tools and particular design concepts ensures extensibility and robustness with a focus on the needs of a subsystem program. Several important features of the program are exemplified with sample calculations with subsystem density-functional theory, potential reconstruction techniques, a projection-based embedding approach and combinations thereof with geometry optimization, semi-numerical frequency calculations and linear-response time-dependent density-functional theory. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Critical Seismic Vector Random Excitations for Multiply Supported Structures

NASA Astrophysics Data System (ADS)

Sarkar, A.; Manohar, C. S.

1998-05-01

A method for determining critical power spectral density matrix models for earthquake excitations which maximize steady response variance of linear multiply supported extended structures and which also satisfy constraints on input variance, zero crossing rates, frequency content and transmission time lag has been developed. The optimization problem is shown to be non-linear in nature and solutions are obtained by using an iterative technique which is based on linear programming method. A constraint on entropy rate as a measure of uncertainty which can be expected in realistic earthquake ground motions is proposed which makes the critical excitations more realistic. Two special cases are also considered. Firstly, when knowledge of autospectral densities is available, the critical response is shown to be produced by fully coherent excitations which are neither in-phase nor out-of-phase. The critical phase between the excitation components depends on structural parameters, but independent of the auto-spectral densities of the excitations. Secondly, when the knowledge of autospectral densities and phase spectrum of the excitations is available, the critical response is shown to be produced by a system dependent coherence function representing neither fully coherent nor fully incoherent ground motions. The applications of these special cases are discussed in the context of land-based extended structures and secondary systems such as nuclear piping assembly. Illustrative examples on critical inputs and response of sdof and a long-span suspended cable which demonstrated the various features of the approach developed are presented.

NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations

NASA Astrophysics Data System (ADS)

de Wijs, G. A.; Laskowski, R.; Blaha, P.; Havenith, R. W. A.; Kresse, G.; Marsman, M.

2017-02-01

We present a benchmark of the density functional linear response calculation of NMR shieldings within the gauge-including projector-augmented-wave method against all-electron augmented-plane-wave+local-orbital and uncontracted Gaussian basis set results for NMR shieldings in molecular and solid state systems. In general, excellent agreement between the aforementioned methods is obtained. Scalar relativistic effects are shown to be quite large for nuclei in molecules in the deshielded limit. The small component makes up a substantial part of the relativistic corrections.

NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations.

PubMed

de Wijs, G A; Laskowski, R; Blaha, P; Havenith, R W A; Kresse, G; Marsman, M

2017-02-14

We present a benchmark of the density functional linear response calculation of NMR shieldings within the gauge-including projector-augmented-wave method against all-electron augmented-plane-wave+local-orbital and uncontracted Gaussian basis set results for NMR shieldings in molecular and solid state systems. In general, excellent agreement between the aforementioned methods is obtained. Scalar relativistic effects are shown to be quite large for nuclei in molecules in the deshielded limit. The small component makes up a substantial part of the relativistic corrections.

A new approach for the calculation of response spectral density of a linear stationary random multidegree of freedom system

NASA Astrophysics Data System (ADS)

Sharan, A. M.; Sankar, S.; Sankar, T. S.

1982-08-01

A new approach for the calculation of response spectral density for a linear stationary random multidegree of freedom system is presented. The method is based on modifying the stochastic dynamic equations of the system by using a set of auxiliary variables. The response spectral density matrix obtained by using this new approach contains the spectral densities and the cross-spectral densities of the system generalized displacements and velocities. The new method requires significantly less computation time as compared to the conventional method for calculating response spectral densities. Two numerical examples are presented to compare quantitatively the computation time.

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.

Linear response to long wavelength fluctuations using curvature simulations

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

Baldauf, Tobias; Zaldarriaga, Matias; Seljak, Uroš

2016-09-01

We study the local response to long wavelength fluctuations in cosmological N -body simulations, focusing on the matter and halo power spectra, halo abundance and non-linear transformations of the density field. The long wavelength mode is implemented using an effective curved cosmology and a mapping of time and distances. The method provides an alternative, more direct, way to measure the isotropic halo biases. Limiting ourselves to the linear case, we find generally good agreement between the biases obtained from the curvature method and the traditional power spectrum method at the level of a few percent. We also study the responsemore » of halo counts to changes in the variance of the field and find that the slope of the relation between the responses to density and variance differs from the naïve derivation assuming a universal mass function by approximately 8–20%. This has implications for measurements of the amplitude of local non-Gaussianity using scale dependent bias. We also analyze the halo power spectrum and halo-dark matter cross-spectrum response to long wavelength fluctuations and derive second order halo bias from it, as well as the super-sample variance contribution to the galaxy power spectrum covariance matrix.« less

A Keystone Ant Species Provides Robust Biological Control of the Coffee Berry Borer Under Varying Pest Densities.

PubMed

Morris, Jonathan R; Vandermeer, John; Perfecto, Ivette

2015-01-01

Species' functional traits are an important part of the ecological complexity that determines the provisioning of ecosystem services. In biological pest control, predator response to pest density variation is a dynamic trait that impacts the provision of this service in agroecosystems. When pest populations fluctuate, farmers relying on biocontrol services need to know how natural enemies respond to these changes. Here we test the effect of variation in coffee berry borer (CBB) density on the biocontrol efficiency of a keystone ant species (Azteca sericeasur) in a coffee agroecosystem. We performed exclosure experiments to measure the infestation rate of CBB released on coffee branches in the presence and absence of ants at four different CBB density levels. We measured infestation rate as the number of CBB bored into fruits after 24 hours, quantified biocontrol efficiency (BCE) as the proportion of infesting CBB removed by ants, and estimated functional response from ant attack rates, measured as the difference in CBB infestation between branches. Infestation rates of CBB on branches with ants were significantly lower (71%-82%) than on those without ants across all density levels. Additionally, biocontrol efficiency was generally high and did not significantly vary across pest density treatments. Furthermore, ant attack rates increased linearly with increasing CBB density, suggesting a Type I functional response. These results demonstrate that ants can provide robust biological control of CBB, despite variation in pest density, and that the response of predators to pest density variation is an important factor in the provision of biocontrol services. Considering how natural enemies respond to changes in pest densities will allow for more accurate biocontrol predictions and better-informed management of this ecosystem service in agroecosystems.

A Keystone Ant Species Provides Robust Biological Control of the Coffee Berry Borer Under Varying Pest Densities

PubMed Central

Morris, Jonathan R.; Vandermeer, John; Perfecto, Ivette

2015-01-01

Species’ functional traits are an important part of the ecological complexity that determines the provisioning of ecosystem services. In biological pest control, predator response to pest density variation is a dynamic trait that impacts the provision of this service in agroecosystems. When pest populations fluctuate, farmers relying on biocontrol services need to know how natural enemies respond to these changes. Here we test the effect of variation in coffee berry borer (CBB) density on the biocontrol efficiency of a keystone ant species (Azteca sericeasur) in a coffee agroecosystem. We performed exclosure experiments to measure the infestation rate of CBB released on coffee branches in the presence and absence of ants at four different CBB density levels. We measured infestation rate as the number of CBB bored into fruits after 24 hours, quantified biocontrol efficiency (BCE) as the proportion of infesting CBB removed by ants, and estimated functional response from ant attack rates, measured as the difference in CBB infestation between branches. Infestation rates of CBB on branches with ants were significantly lower (71%-82%) than on those without ants across all density levels. Additionally, biocontrol efficiency was generally high and did not significantly vary across pest density treatments. Furthermore, ant attack rates increased linearly with increasing CBB density, suggesting a Type I functional response. These results demonstrate that ants can provide robust biological control of CBB, despite variation in pest density, and that the response of predators to pest density variation is an important factor in the provision of biocontrol services. Considering how natural enemies respond to changes in pest densities will allow for more accurate biocontrol predictions and better-informed management of this ecosystem service in agroecosystems. PMID:26562676

Relationship between symbiont density and photosynthetic carbon acquisition in the temperate coral Cladocora caespitosa

NASA Astrophysics Data System (ADS)

Hoogenboom, M.; Beraud, E.; Ferrier-Pagès, C.

2010-03-01

This study quantified variation in net photosynthetic carbon gain in response to natural fluctuations in symbiont density for the Mediterranean coral Cladocora caespitosa, and evaluated which density maximized photosynthetic carbon acquisition. To do this, carbon acquisition was modeled as an explicit function of symbiont density. The model was parameterized using measurements of rates of photosynthesis and respiration for small colonies with a broad range of zooxanthella concentrations. Results demonstrate that rates of net photosynthesis increase asymptotically with symbiont density, whereas rates of respiration increase linearly. In combination, these functional responses meant that colony energy acquisition decreased at both low and at very high zooxanthella densities. However, there was a wide range of symbiont densities for which net daily photosynthesis was approximately equivalent. Therefore, significant changes in symbiont density do not necessarily cause a change in autotrophic energy acquisition by the colony. Model estimates of the optimal range of cell densities corresponded well with independent observations of symbiont concentrations obtained from field and laboratory studies of healthy colonies. Overall, this study demonstrates that the seasonal fluctuations, in symbiont numbers observed in healthy colonies of the Mediterranean coral investigated, do not have a strong effect on photosynthetic energy acquisition.

The Kummer tensor density in electrodynamics and in gravity

NASA Astrophysics Data System (ADS)

Baekler, Peter; Favaro, Alberto; Itin, Yakov; Hehl, Friedrich W.

2014-10-01

Guided by results in the premetric electrodynamics of local and linear media, we introduce on 4-dimensional spacetime the new abstract notion of a Kummer tensor density of rank four, K. This tensor density is, by definition, a cubic algebraic functional of a tensor density of rank four T, which is antisymmetric in its first two and its last two indices: T=-T=-T. Thus, K∼T3, see Eq. (46). (i) If T is identified with the electromagnetic response tensor of local and linear media, the Kummer tensor density encompasses the generalized Fresnel wave surfaces for propagating light. In the reversible case, the wave surfaces turn out to be Kummer surfaces as defined in algebraic geometry (Bateman 1910). (ii) If T is identified with the curvature tensor R of a Riemann-Cartan spacetime, then K∼R3 and, in the special case of general relativity, K reduces to the Kummer tensor of Zund (1969). This K is related to the principal null directions of the curvature. We discuss the properties of the general Kummer tensor density. In particular, we decompose K irreducibly under the 4-dimensional linear group GL(4,R) and, subsequently, under the Lorentz group SO(1,3).

Differential growth responses to water balance of coexisting deciduous tree species are linked to wood density in a Bolivian tropical dry forest.

PubMed

Mendivelso, Hooz A; Camarero, J Julio; Royo Obregón, Oriol; Gutiérrez, Emilia; Toledo, Marisol

2013-01-01

A seasonal period of water deficit characterizes tropical dry forests (TDFs). There, sympatric tree species exhibit a diversity of growth rates, functional traits, and responses to drought, suggesting that each species may possess different strategies to grow under different conditions of water availability. The evaluation of the long-term growth responses to changes in the soil water balance should provide an understanding of how and when coexisting tree species respond to water deficit in TDFs. Furthermore, such differential growth responses may be linked to functional traits related to water storage and conductance. We used dendrochronology and climate data to retrospectively assess how the radial growth of seven coexisting deciduous tree species responded to the seasonal soil water balance in a Bolivian TDF. Linear mixed-effects models were used to quantify the relationships between basal area increment and seasonal water balance. We related these relationships with wood density and sapwood production to assess if they affect the growth responses to climate. The growth of all species responded positively to water balance during the wet season, but such responses differed among species as a function of their wood density. For instance, species with a strong growth response to water availability averaged a low wood density which may facilitate the storage of water in the stem. By contrast, species with very dense wood were those whose growth was less sensitive to water availability. Coexisting tree species thus show differential growth responses to changes in soil water balance during the wet season. Our findings also provide a link between wood density, a trait related to the ability of trees to store water in the stem, and wood formation in response to water availability.

Differential Growth Responses to Water Balance of Coexisting Deciduous Tree Species Are Linked to Wood Density in a Bolivian Tropical Dry Forest

PubMed Central

Mendivelso, Hooz A.; Camarero, J. Julio; Royo Obregón, Oriol; Gutiérrez, Emilia; Toledo, Marisol

2013-01-01

A seasonal period of water deficit characterizes tropical dry forests (TDFs). There, sympatric tree species exhibit a diversity of growth rates, functional traits, and responses to drought, suggesting that each species may possess different strategies to grow under different conditions of water availability. The evaluation of the long-term growth responses to changes in the soil water balance should provide an understanding of how and when coexisting tree species respond to water deficit in TDFs. Furthermore, such differential growth responses may be linked to functional traits related to water storage and conductance. We used dendrochronology and climate data to retrospectively assess how the radial growth of seven coexisting deciduous tree species responded to the seasonal soil water balance in a Bolivian TDF. Linear mixed-effects models were used to quantify the relationships between basal area increment and seasonal water balance. We related these relationships with wood density and sapwood production to assess if they affect the growth responses to climate. The growth of all species responded positively to water balance during the wet season, but such responses differed among species as a function of their wood density. For instance, species with a strong growth response to water availability averaged a low wood density which may facilitate the storage of water in the stem. By contrast, species with very dense wood were those whose growth was less sensitive to water availability. Coexisting tree species thus show differential growth responses to changes in soil water balance during the wet season. Our findings also provide a link between wood density, a trait related to the ability of trees to store water in the stem, and wood formation in response to water availability. PMID:24116001

Band structure and phonon properties of lithium fluoride at high pressure

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

Panchal, J. M., E-mail: amitjignesh@yahoo.co.in; Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat; Joshi, Mitesh

2016-05-23

High pressure structural and electronic properties of Lithium Fluoride (LiF) have been studied by employing an ab-initio pseudopotential method and a linear response scheme within the density functional theory (DFT) in conjunction with quasi harmonic Debye model. The band structure and electronic density of states conforms that the LiF is stable and is having insulator behavior at ambient as well as at high pressure up to 1 Mbar. Conclusions based on Band structure, phonon dispersion and phonon density of states are outlined.

Functional response of ungulate browsers in disturbed eastern hemlock forests

USGS Publications Warehouse

DeStefano, Stephen

2015-01-01

Ungulate browsing in predator depleted North American landscapes is believed to be causing widespread tree recruitment failures. However, canopy disturbances and variations in ungulate densities are sources of heterogeneity that can buffer ecosystems against herbivory. Relatively little is known about the functional response (the rate of consumption in relation to food availability) of ungulates in eastern temperate forests, and therefore how “top down” control of vegetation may vary with disturbance type, intensity, and timing. This knowledge gap is relevant in the Northeastern United States today with the recent arrival of hemlock woolly adelgid (HWA; Adelges tsugae) that is killing eastern hemlocks (Tsuga canadensis) and initiating salvage logging as a management response. We used an existing experiment in central New England begun in 2005, which simulated severe adelgid infestation and intensive logging of intact hemlock forest, to examine the functional response of combined moose (Alces americanus) and white-tailed deer (Odocoileus virginianus) foraging in two different time periods after disturbance (3 and 7 years). We predicted that browsing impacts would be linear or accelerating (Type I or Type III response) in year 3 when regenerating stem densities were relatively low and decelerating (Type II response) in year 7 when stem densities increased. We sampled and compared woody regeneration and browsing among logged and simulated insect attack treatments and two intact controls (hemlock and hardwood forest) in 2008 and again in 2012. We then used AIC model selection to compare the three major functional response models (Types I, II, and III) of ungulate browsing in relation to forage density. We also examined relative use of the different stand types by comparing pellet group density and remote camera images. In 2008, total and proportional browse consumption increased with stem density, and peaked in logged plots, revealing a Type I response. In 2012, stem densities were greatest in girdled plots, but proportional browse consumption was highest at intermediate stem densities in logged plots, exhibiting a Type III (rather than a Type II) functional response. Our results revealed shifting top–down control by herbivores at different stages of stand recovery after disturbance and in different understory conditions resulting from logging vs. simulated adelgid attack. If forest managers wish to promote tree regeneration in hemlock stands that is more resistant to ungulate browsers, leaving HWA-infested stands unmanaged may be a better option than preemptively logging them.

Time-dependent density functional theory description of total photoabsorption cross sections

NASA Astrophysics Data System (ADS)

Tenorio, Bruno Nunes Cabral; Nascimento, Marco Antonio Chaer; Rocha, Alexandre Braga

2018-02-01

The time-dependent version of the density functional theory (TDDFT) has been used to calculate the total photoabsorption cross section of a number of molecules, namely, benzene, pyridine, furan, pyrrole, thiophene, phenol, naphthalene, and anthracene. The discrete electronic pseudo-spectra, obtained in a L2 basis set calculation were used in an analytic continuation procedure to obtain the photoabsorption cross sections. The ammonia molecule was chosen as a model system to compare the results obtained with TDDFT to those obtained with the linear response coupled cluster approach in order to make a link with our previous work and establish benchmarks.

A density matrix-based method for the linear-scaling calculation of dynamic second- and third-order properties at the Hartree-Fock and Kohn-Sham density functional theory levels.

PubMed

Kussmann, Jörg; Ochsenfeld, Christian

2007-11-28

A density matrix-based time-dependent self-consistent field (D-TDSCF) method for the calculation of dynamic polarizabilities and first hyperpolarizabilities using the Hartree-Fock and Kohn-Sham density functional theory approaches is presented. The D-TDSCF method allows us to reduce the asymptotic scaling behavior of the computational effort from cubic to linear for systems with a nonvanishing band gap. The linear scaling is achieved by combining a density matrix-based reformulation of the TDSCF equations with linear-scaling schemes for the formation of Fock- or Kohn-Sham-type matrices. In our reformulation only potentially linear-scaling matrices enter the formulation and efficient sparse algebra routines can be employed. Furthermore, the corresponding formulas for the first hyperpolarizabilities are given in terms of zeroth- and first-order one-particle reduced density matrices according to Wigner's (2n+1) rule. The scaling behavior of our method is illustrated for first exemplary calculations with systems of up to 1011 atoms and 8899 basis functions.

Population density of North American elk: effects on plant diversity.

PubMed

Stewart, Kelley M; Bowyer, R Terry; Kie, John G; Dick, Brian L; Ruess, Roger W

2009-08-01

Large, herbivorous mammals have profound effects on ecosystem structure and function and often act as keystone species in ecosystems they inhabit. Density-dependent processes associated with population structure of large mammals may interact with ecosystem functioning to increase or decrease biodiversity, depending on the relationship of herbivore populations relative to the carrying capacity (K) of the ecosystem. We tested for indirect effects of population density of large herbivores on plant species richness and diversity in a montane ecosystem, where increased net aboveground primary productivity (NAPP) in response to low levels of herbivory has been reported. We documented a positive, linear relationship between plant-species diversity and richness with NAPP. Structural equation modeling revealed significant indirect relationships between population density of herbivores, NAPP, and species diversity. We observed an indirect effect of density-dependent processes in large, herbivorous mammals and species diversity of plants through changes in NAPP in this montane ecosystem. Changes in species diversity of plants in response to herbivory may be more indirect in ecosystems with long histories of herbivory. Those subtle or indirect effects of herbivory may have strong effects on ecosystem functioning, but may be overlooked in plant communities that are relatively resilient to herbivory.

Association Between Brain Activation and Functional Connectivity.

PubMed

Tomasi, Dardo; Volkow, Nora D

2018-04-13

The origin of the "resting-state" brain activity recorded with functional magnetic resonance imaging (fMRI) is still uncertain. Here we provide evidence for the neurovascular origins of the amplitude of the low-frequency fluctuations (ALFF) and the local functional connectivity density (lFCD) by comparing them with task-induced blood-oxygen level dependent (BOLD) responses, which are considered a proxy for neuronal activation. Using fMRI data for 2 different tasks (Relational and Social) collected by the Human Connectome Project in 426 healthy adults, we show that ALFF and lFCD have linear associations with the BOLD response. This association was significantly attenuated by a novel task signal regression (TSR) procedure, indicating that task performance enhances lFCD and ALFF in activated regions. We also show that lFCD predicts BOLD activation patterns, as was recently shown for other functional connectivity metrics, which corroborates that resting functional connectivity architecture impacts brain activation responses. Thus, our findings indicate a common source for BOLD responses, ALFF and lFCD, which is consistent with the neurovascular origin of local hemodynamic synchrony presumably reflecting coordinated fluctuations in neuronal activity. This study also supports the development of task-evoked functional connectivity density mapping.

Unique magnetic and thermoelectric properties of chemically functionalized narrow carbon polymers.

PubMed

Zberecki, K; Wierzbicki, M; Swirkowicz, R; Barnaś, J

2017-02-01

We analyze magnetic, transport and thermoelectric properties of narrow carbon polymers, which are chemically functionalized with nitroxide groups. Numerical calculations of the electronic band structure and the corresponding transmission function are based on density functional theory. Transport and thermoelectric parameters are calculated in the linear response regime, with particular interest in charge and spin thermopowers (charge and spin Seebeck effects). Such nanoribbons are shown to have thermoelectric properties described by large thermoelectric efficiency, which makes these materials promising from the application point of view.

The sense of balance in humans: Structural features of otoconia and their response to linear acceleration

PubMed Central

Kniep, Rüdiger; Zahn, Dirk; Wulfes, Jana

2017-01-01

We explored the functional role of individual otoconia within the otolith system of mammalians responsible for the detection of linear accelerations and head tilts in relation to the gravity vector. Details of the inner structure and the shape of intact human and artificial otoconia were studied using environmental scanning electron microscopy (ESEM), including decalcification by ethylenediaminetetraacetic acid (EDTA) to discriminate local calcium carbonate density. Considerable differences between the rhombohedral faces of human and artificial otoconia already indicate that the inner architecture of otoconia is not consistent with the point group -3m. This is clearly confirmed by decalcified otoconia specimen which are characterized by a non-centrosymmetric volume distribution of the compact 3+3 branches. This structural evidence for asymmetric mass distribution was further supported by light microscopy in combination with a high speed camera showing the movement of single otoconia specimen (artificial specimen) under gravitational influence within a viscous medium (artificial endolymph). Moreover, the response of otoconia to linear acceleration forces was investigated by particle dynamics simulations. Both, time-resolved microscopy and computer simulations of otoconia acceleration show that the dislocation of otoconia include significant rotational movement stemming from density asymmetry. Based on these findings, we suggest an otolith membrane expansion/stiffening mechanism for enhanced response to linear acceleration transmitted to the vestibular hair cells. PMID:28406968

Assessing Hubbard-corrected AM05+ U and PBEsol+ U density functionals for strongly correlated oxides CeO 2 and Ce 2O 3

DOE PAGES

Weck, Philippe F.; Kim, Eunja

2016-09-12

The structure–property relationships of bulk CeO 2 and Ce 2O 3 have been investigated using AM05 and PBEsol exchange–correlation functionals within the frameworks of Hubbard-corrected density functional theory (DFT+ U) and density functional perturbation theory (DFPT+ U). Compared with conventional PBE+ U, RPBE+ U, PW91+ U and LDA+ U functionals, AM05+ U and PBEsol+ U describe experimental crystalline parameters and properties of CeO 2 and Ce 2O 3 with superior accuracy, especially when + U is chosen close to its value derived by the linear-response approach. Lastly, the present findings call for a reexamination of some of the problematic oxidemore » materials featuring strong f- and d-electron correlation using AM05+ U and PBEsol+ U.« less

Assessing Hubbard-corrected AM05+ U and PBEsol+ U density functionals for strongly correlated oxides CeO 2 and Ce 2O 3

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

Weck, Philippe F.; Kim, Eunja

The structure–property relationships of bulk CeO 2 and Ce 2O 3 have been investigated using AM05 and PBEsol exchange–correlation functionals within the frameworks of Hubbard-corrected density functional theory (DFT+ U) and density functional perturbation theory (DFPT+ U). Compared with conventional PBE+ U, RPBE+ U, PW91+ U and LDA+ U functionals, AM05+ U and PBEsol+ U describe experimental crystalline parameters and properties of CeO 2 and Ce 2O 3 with superior accuracy, especially when + U is chosen close to its value derived by the linear-response approach. Lastly, the present findings call for a reexamination of some of the problematic oxidemore » materials featuring strong f- and d-electron correlation using AM05+ U and PBEsol+ U.« less

Seagrass canopy photosynthetic response is a function of canopy density and light environment: a model for Amphibolis griffithii.

PubMed

Hedley, John D; McMahon, Kathryn; Fearns, Peter

2014-01-01

A three-dimensional computer model of canopies of the seagrass Amphibolis griffithii was used to investigate the consequences of variations in canopy structure and benthic light environment on leaf-level photosynthetic saturation state. The model was constructed using empirical data of plant morphometrics from a previously conducted shading experiment and validated well to in-situ data on light attenuation in canopies of different densities. Using published values of the leaf-level saturating irradiance for photosynthesis, results show that the interaction of canopy density and canopy-scale photosynthetic response is complex and non-linear, due to the combination of self-shading and the non-linearity of photosynthesis versus irradiance (P-I) curves near saturating irradiance. Therefore studies of light limitation in seagrasses should consider variation in canopy structure and density. Based on empirical work, we propose a number of possible measures for canopy scale photosynthetic response that can be plotted to yield isoclines in the space of canopy density and light environment. These plots can be used to interpret the significance of canopy changes induced as a response to decreases in the benthic light environment: in some cases canopy thinning can lead to an equivalent leaf level light environment, in others physiological changes may also be required but these alone may be inadequate for canopy survival. By providing insight to these processes the methods developed here could be a valuable management tool for seagrass conservation during dredging or other coastal developments.

Seagrass Canopy Photosynthetic Response Is a Function of Canopy Density and Light Environment: A Model for Amphibolis griffithii

PubMed Central

Hedley, John D.; McMahon, Kathryn; Fearns, Peter

2014-01-01

A three-dimensional computer model of canopies of the seagrass Amphibolis griffithii was used to investigate the consequences of variations in canopy structure and benthic light environment on leaf-level photosynthetic saturation state. The model was constructed using empirical data of plant morphometrics from a previously conducted shading experiment and validated well to in-situ data on light attenuation in canopies of different densities. Using published values of the leaf-level saturating irradiance for photosynthesis, results show that the interaction of canopy density and canopy-scale photosynthetic response is complex and non-linear, due to the combination of self-shading and the non-linearity of photosynthesis versus irradiance (P-I) curves near saturating irradiance. Therefore studies of light limitation in seagrasses should consider variation in canopy structure and density. Based on empirical work, we propose a number of possible measures for canopy scale photosynthetic response that can be plotted to yield isoclines in the space of canopy density and light environment. These plots can be used to interpret the significance of canopy changes induced as a response to decreases in the benthic light environment: in some cases canopy thinning can lead to an equivalent leaf level light environment, in others physiological changes may also be required but these alone may be inadequate for canopy survival. By providing insight to these processes the methods developed here could be a valuable management tool for seagrass conservation during dredging or other coastal developments. PMID:25347849

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

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

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue

We present two efficient iterative algorithms for solving the linear response eigen- value problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into a product eigenvalue problem that is self-adjoint with respect to a K-inner product. This product eigenvalue problem can be solved efficiently by a modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-innermore » product. The solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. However, the other component of the eigenvector can be easily recovered in a postprocessing procedure. Therefore, the algorithms we present here are more efficient than existing algorithms that try to approximate both components of the eigenvectors simultaneously. The efficiency of the new algorithms is demonstrated by numerical examples.« less

Non-linear non-local molecular electrodynamics with nano-optical fields.

PubMed

Chernyak, Vladimir Y; Saurabh, Prasoon; Mukamel, Shaul

2015-10-28

The interaction of optical fields sculpted on the nano-scale with matter may not be described by the dipole approximation since the fields may vary appreciably across the molecular length scale. Rather than incrementally adding higher multipoles, it is advantageous and more physically transparent to describe the optical process using non-local response functions that intrinsically include all multipoles. We present a semi-classical approach for calculating non-local response functions based on the minimal coupling Hamiltonian. The first, second, and third order response functions are expressed in terms of correlation functions of the charge and the current densities. This approach is based on the gauge invariant current rather than the polarization, and on the vector potential rather than the electric and magnetic fields.

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.

Linear stability analysis of the Vlasov-Poisson equations in high density plasmas in the presence of crossed fields and density gradients

NASA Technical Reports Server (NTRS)

Kaup, D. J.; Hansen, P. J.; Choudhury, S. Roy; Thomas, Gary E.

1986-01-01

The equations for the single-particle orbits in a nonneutral high density plasma in the presence of inhomogeneous crossed fields are obtained. Using these orbits, the linearized Vlasov equation is solved as an expansion in the orbital radii in the presence of inhomogeneities and density gradients. A model distribution function is introduced whose cold-fluid limit is exactly the same as that used in many previous studies of the cold-fluid equations. This model function is used to reduce the linearized Vlasov-Poisson equations to a second-order ordinary differential equation for the linearized electrostatic potential whose eigenvalue is the perturbation frequency.

A theoretical and experimental investigation of the linear and nonlinear impulse responses from a magnetoplasma column

NASA Technical Reports Server (NTRS)

Grody, N. C.

1973-01-01

Linear and nonlinear responses of a magnetoplasma resulting from inhomogeneity in the background plasma density are studied. The plasma response to an impulse electric field was measured and the results are compared with the theory of an inhomogeneous cold plasma. Impulse responses were recorded for the different plasma densities, static magnetic fields, and neutral pressures and generally appeared as modulated, damped oscillations. The frequency spectra of the waveforms consisted of two separated resonance peaks. For weak excitation, the results correlate with the linear theory of a cold, inhomogeneous, cylindrical magnetoplasma. The damping mechanism is identified with that of phase mixing due to inhomogeneity in plasma density. With increasing excitation voltage, the nonlinear impulse responses display stronger damping and a small increase in the frequency of oscillation.

Optimised effective potential for ground states, excited states, and time-dependent phenomena

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

Gross, E.K.U.

1996-12-31

(1) The optimized effective potential method is a variant of the traditional Kohn-Sham scheme. In this variant, the exchange-correlation energy E{sub xc} is an explicit functional of single-particle orbitals. The exchange-correlation potential, given as usual by the functional derivative v{sub xc} = {delta}E{sub xc}/{delta}{rho}, then satisfies as integral equation involving the single-particle orbitals. This integral equation in solved semi-analytically using a scheme recently proposed by Krieger, Li and Iafrate. If the exact (Fock) exchange-energy functional is employed together with the Colle-Salvetti orbital functional for the correlation energy, the mean absolute deviation of the resulting ground-state energies from the exact nonrelativisticmore » values is CT mH for the first-row atoms, as compared to 4.5 mH in a state-of-the-art CI calculation. The proposed scheme is thus significantly more accurate than the conventional Kohn-Sham method while the numerical effort involved is about the same as for an ordinary Hanree-Fock calculation. (2) A time-dependent generalization of the optimized-potential method is presented and applied to the linear-response regime. Since time-dependent density functional theory leads to a formally exact representation of the frequency-dependent linear density response and since the latter, as a function of frequency, has poles at the excitation energies of the fully interacting system, the formalism is suitable for the calculation of excitation energies. A simple additive correction to the Kohn-Sham single-particle excitation energies will be deduced and first results for atomic and molecular singlet and triplet excitation energies will be presented. (3) Beyond the regime of linear response, the time-dependent optimized-potential method is employed to describe atoms in strong emtosecond laser pulses. Ionization yields and harmonic spectra will be presented and compared with experimental data.« less

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

DOE PAGES

Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.; ...

2017-07-26

Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for models of electrolyte solution. In this paper, we provide definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation and isolate the effects of charge and cavitation, comparing tomore » the Born (linear response) model. We show that using uncorrected Ewald summation leads to unphysical values for the single ion solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. Finally, this suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation.« less

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

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

Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.

Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for models of electrolyte solution. In this paper, we provide definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation and isolate the effects of charge and cavitation, comparing tomore » the Born (linear response) model. We show that using uncorrected Ewald summation leads to unphysical values for the single ion solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. Finally, this suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation.« less

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

NASA Astrophysics Data System (ADS)

Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.; Mundy, Chistopher J.

2017-10-01

Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for models of electrolyte solution. Here, we provide definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation and isolate the effects of charge and cavitation, comparing to the Born (linear response) model. We show that using uncorrected Ewald summation leads to unphysical values for the single ion solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. This suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation.

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).

Quantum Kramers model: Corrections to the linear response theory for continuous bath spectrum

NASA Astrophysics Data System (ADS)

Rips, Ilya

2017-01-01

Decay of the metastable state is analyzed within the quantum Kramers model in the weak-to-intermediate dissipation regime. The decay kinetics in this regime is determined by energy exchange between the unstable mode and the stable modes of thermal bath. In our previous paper [Phys. Rev. A 42, 4427 (1990), 10.1103/PhysRevA.42.4427], Grabert's perturbative approach to well dynamics in the case of the discrete bath [Phys. Rev. Lett. 61, 1683 (1988), 10.1103/PhysRevLett.61.1683] has been extended to account for the second order terms in the classical equations of motion (EOM) for the stable modes. Account of the secular terms reduces EOM for the stable modes to those of the forced oscillator with the time-dependent frequency (TDF oscillator). Analytic expression for the characteristic function of energy loss of the unstable mode has been derived in terms of the generating function of the transition probabilities for the quantum forced TDF oscillator. In this paper, the approach is further developed and applied to the case of the continuous frequency spectrum of the bath. The spectral density functions of the bath of stable modes are expressed in terms of the dissipative properties (the friction function) of the original bath. They simplify considerably for the one-dimensional systems, when the density of phonon states is constant. Explicit expressions for the fourth order corrections to the linear response theory result for the characteristic function of the energy loss and its cumulants are obtained for the particular case of the cubic potential with Ohmic (Markovian) dissipation. The range of validity of the perturbative approach in this case is determined (γ /ωb<0.26 ), which includes the turnover region. The dominant correction to the linear response theory result is associated with the "work function" and leads to reduction of the average energy loss and its dispersion. This reduction increases with the increasing dissipation strength (up to ˜10 % ) within the range of validity of the approach. We have also calculated corrections to the depopulation factor and the escape rate for the quantum and for the classical Kramers models. Results for the classical escape rate are in very good agreement with the numerical simulations for high barriers. The results can serve as an additional proof of the robustness and accuracy of the linear response theory.

Quantum Kramers model: Corrections to the linear response theory for continuous bath spectrum.

PubMed

Rips, Ilya

2017-01-01

Decay of the metastable state is analyzed within the quantum Kramers model in the weak-to-intermediate dissipation regime. The decay kinetics in this regime is determined by energy exchange between the unstable mode and the stable modes of thermal bath. In our previous paper [Phys. Rev. A 42, 4427 (1990)PLRAAN1050-294710.1103/PhysRevA.42.4427], Grabert's perturbative approach to well dynamics in the case of the discrete bath [Phys. Rev. Lett. 61, 1683 (1988)PRLTAO0031-900710.1103/PhysRevLett.61.1683] has been extended to account for the second order terms in the classical equations of motion (EOM) for the stable modes. Account of the secular terms reduces EOM for the stable modes to those of the forced oscillator with the time-dependent frequency (TDF oscillator). Analytic expression for the characteristic function of energy loss of the unstable mode has been derived in terms of the generating function of the transition probabilities for the quantum forced TDF oscillator. In this paper, the approach is further developed and applied to the case of the continuous frequency spectrum of the bath. The spectral density functions of the bath of stable modes are expressed in terms of the dissipative properties (the friction function) of the original bath. They simplify considerably for the one-dimensional systems, when the density of phonon states is constant. Explicit expressions for the fourth order corrections to the linear response theory result for the characteristic function of the energy loss and its cumulants are obtained for the particular case of the cubic potential with Ohmic (Markovian) dissipation. The range of validity of the perturbative approach in this case is determined (γ/ω_{b}<0.26), which includes the turnover region. The dominant correction to the linear response theory result is associated with the "work function" and leads to reduction of the average energy loss and its dispersion. This reduction increases with the increasing dissipation strength (up to ∼10%) within the range of validity of the approach. We have also calculated corrections to the depopulation factor and the escape rate for the quantum and for the classical Kramers models. Results for the classical escape rate are in very good agreement with the numerical simulations for high barriers. The results can serve as an additional proof of the robustness and accuracy of the linear response theory.

On the Gause predator-prey model with a refuge: a fresh look at the history.

PubMed

Křivan, Vlastimil

2011-04-07

This article re-analyses a prey-predator model with a refuge introduced by one of the founders of population ecology Gause and his co-workers to explain discrepancies between their observations and predictions of the Lotka-Volterra prey-predator model. They replaced the linear functional response used by Lotka and Volterra by a saturating functional response with a discontinuity at a critical prey density. At concentrations below this critical density prey were effectively in a refuge while at a higher densities they were available to predators. Thus, their functional response was of the Holling type III. They analyzed this model and predicted existence of a limit cycle in predator-prey dynamics. In this article I show that their model is ill posed, because trajectories are not well defined. Using the Filippov method, I define and analyze solutions of the Gause model. I show that depending on parameter values, there are three possibilities: (1) trajectories converge to a limit cycle, as predicted by Gause, (2) trajectories converge to an equilibrium, or (3) the prey population escapes predator control and grows to infinity. Copyright © 2011 Elsevier Ltd. All rights reserved.

Response of the Shockley surface state to an external electrical field: A density-functional theory study of Cu(111)

NASA Astrophysics Data System (ADS)

Berland, K.; Einstein, T. L.; Hyldgaard, P.

2012-01-01

The response of the Cu(111) Shockley surface state to an external electrical field is characterized by combining a density-functional theory calculation for a slab geometry with an analysis of the Kohn-Sham wave functions. Our analysis is facilitated by a decoupling of the Kohn-Sham states via a rotation in Hilbert space. We find that the surface state displays isotropic dispersion, quadratic until the Fermi wave vector but with a significant quartic contribution beyond. We calculate the shift in energetic position and effective mass of the surface state for an electrical field perpendicular to the Cu(111) surface; the response is linear over a broad range of field strengths. We find that charge transfer occurs beyond the outermost copper atoms and that accumulation of electrons is responsible for a quarter of the screening of the electrical field. This allows us to provide well converged determinations of the field-induced changes in the surface state for a moderate number of layers in the slab geometry.

Lattice dynamic properties of Rh2XAl (X=Fe and Y) alloys

NASA Astrophysics Data System (ADS)

Al, Selgin; Arikan, Nihat; Demir, Süleyman; Iyigör, Ahmet

2018-02-01

The electronic band structure, elastic and vibrational spectra of Rh2FeAl and Rh2YAl alloys were computed in detail by employing an ab-initio pseudopotential method and a linear-response technique based on the density-functional theory (DFT) scheme within a generalized gradient approximation (GGA). Computed lattice constants, bulk modulus and elastic constants were compared. Rh2YAl exhibited higher ability to resist volume change than Rh2FeAl. The elastic constants, shear modulus, Young modulus, Poisson's ratio, B/G ratio electronic band structure, total and partial density of states, and total magnetic moment of alloys were also presented. Rh2FeAl showed spin up and spin down states whereas Rh2YAl showed none due to being non-magnetic. The calculated total densities of states for both materials suggest that both alloys are metallic in nature. Full phonon spectra of Rh2FeAl and Rh2YA1 alloys in the L21 phase were collected using the ab-initio linear response method. The obtained phonon frequencies were in the positive region indicating that both alloys are dynamically stable.

Population response to climate change: linear vs. non-linear modeling approaches.

PubMed

Ellis, Alicia M; Post, Eric

2004-03-31

Research on the ecological consequences of global climate change has elicited a growing interest in the use of time series analysis to investigate population dynamics in a changing climate. Here, we compare linear and non-linear models describing the contribution of climate to the density fluctuations of the population of wolves on Isle Royale, Michigan from 1959 to 1999. The non-linear self excitatory threshold autoregressive (SETAR) model revealed that, due to differences in the strength and nature of density dependence, relatively small and large populations may be differentially affected by future changes in climate. Both linear and non-linear models predict a decrease in the population of wolves with predicted changes in climate. Because specific predictions differed between linear and non-linear models, our study highlights the importance of using non-linear methods that allow the detection of non-linearity in the strength and nature of density dependence. Failure to adopt a non-linear approach to modelling population response to climate change, either exclusively or in addition to linear approaches, may compromise efforts to quantify ecological consequences of future warming.

Geometric characterization and simulation of planar layered elastomeric fibrous biomaterials

PubMed Central

Carleton, James B.; D'Amore, Antonio; Feaver, Kristen R.; Rodin, Gregory J.; Sacks, Michael S.

2014-01-01

Many important biomaterials are composed of multiple layers of networked fibers. While there is a growing interest in modeling and simulation of the mechanical response of these biomaterials, a theoretical foundation for such simulations has yet to be firmly established. Moreover, correctly identifying and matching key geometric features is a critically important first step for performing reliable mechanical simulations. The present work addresses these issues in two ways. First, using methods of geometric probability we develop theoretical estimates for the mean linear and areal fiber intersection densities for two-dimensional fibrous networks. These densities are expressed in terms of the fiber density and the orientation distribution function, both of which are relatively easy-to-measure properties. Secondly, we develop a random walk algorithm for geometric simulation of two-dimensional fibrous networks which can accurately reproduce the prescribed fiber density and orientation distribution function. Furthermore, the linear and areal fiber intersection densities obtained with the algorithm are in agreement with the theoretical estimates. Both theoretical and computational results are compared with those obtained by post-processing of SEM images of actual scaffolds. These comparisons reveal difficulties inherent to resolving fine details of multilayered fibrous networks. The methods provided herein can provide a rational means to define and generate key geometric features from experimentally measured or prescribed scaffold structural data. PMID:25311685

LFSPMC: Linear feature selection program using the probability of misclassification

NASA Technical Reports Server (NTRS)

Guseman, L. F., Jr.; Marion, B. P.

1975-01-01

The computational procedure and associated computer program for a linear feature selection technique are presented. The technique assumes that: a finite number, m, of classes exists; each class is described by an n-dimensional multivariate normal density function of its measurement vectors; the mean vector and covariance matrix for each density function are known (or can be estimated); and the a priori probability for each class is known. The technique produces a single linear combination of the original measurements which minimizes the one-dimensional probability of misclassification defined by the transformed densities.

Theoretical and lidar studies of the density response of the mesospheric sodium layer to gravity wave perturbations

NASA Technical Reports Server (NTRS)

Shelton, J. D.; Gardner, C. S.

1981-01-01

The density response of atmospheric layers to gravity waves is developed in two forms, an exact solution and a perturbation series solution. The degree of nonlinearity in the layer density response is described by the series solution whereas the exact solution gives insight into the nature of the responses. Density perturbation in an atmospheric layer are shown to be substantially greater than the atmospheric density perturbation associated with the propagation of a gravity wave. Because of the density gradients present in atmospheric layers, interesting effects were observed such as a phase reversal in the linear layer response which occurs near the layer peak. Once the layer response is understood, the sodium layer can be used as a tracer of atmospheric wave motions. A two dimensional digital signal processing technique was developed. Both spatial and temporal filtering are utilized to enhance the resolution by decreasing shot noise by more han 10 dB. Many of the features associated with a layer density response to gravity waves were observed in high resolution density profiles of the mesospheric sodium layer. These include nonlinearities as well as the phase reversal in the linear layer response.

Sound waves and flexural mode dynamics in two-dimensional crystals

NASA Astrophysics Data System (ADS)

Michel, K. H.; Scuracchio, P.; Peeters, F. M.

2017-09-01

Starting from a Hamiltonian with anharmonic coupling between in-plane acoustic displacements and out-of-plane (flexural) modes, we derived coupled equations of motion for in-plane displacements correlations and flexural mode density fluctuations. Linear response theory and time-dependent thermal Green's functions techniques are applied in order to obtain different response functions. As external perturbations we allow for stresses and thermal heat sources. The displacement correlations are described by a Dyson equation where the flexural density distribution enters as an additional perturbation. The flexural density distribution satisfies a kinetic equation where the in-plane lattice displacements act as a perturbation. In the hydrodynamic limit this system of coupled equations is at the basis of a unified description of elastic and thermal phenomena, such as isothermal versus adiabatic sound motion and thermal conductivity versus second sound. The general theory is formulated in view of application to graphene, two-dimensional h-BN, and 2H-transition metal dichalcogenides and oxides.

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.

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

PubMed

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

2015-12-08

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

Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U(V) method.

PubMed

Xu, Zhongnan; Joshi, Yogesh V; Raman, Sumathy; Kitchin, John R

2015-04-14

We validate the usage of the calculated, linear response Hubbard U for evaluating accurate electronic and chemical properties of bulk 3d transition metal oxides. We find calculated values of U lead to improved band gaps. For the evaluation of accurate reaction energies, we first identify and eliminate contributions to the reaction energies of bulk systems due only to changes in U and construct a thermodynamic cycle that references the total energies of unique U systems to a common point using a DFT + U(V) method, which we recast from a recently introduced DFT + U(R) method for molecular systems. We then introduce a semi-empirical method based on weighted DFT/DFT + U cohesive energies to calculate bulk oxidation energies of transition metal oxides using density functional theory and linear response calculated U values. We validate this method by calculating 14 reactions energies involving V, Cr, Mn, Fe, and Co oxides. We find up to an 85% reduction of the mean average error (MAE) compared to energies calculated with the Perdew-Burke-Ernzerhof functional. When our method is compared with DFT + U with empirically derived U values and the HSE06 hybrid functional, we find up to 65% and 39% reductions in the MAE, respectively.

Dielectric function for doped graphene layer with barium titanate

NASA Astrophysics Data System (ADS)

Martinez Ramos, Manuel; Garces Garcia, Eric; Magana, Fernado; Vazquez Fonseca, Gerardo Jorge

2015-03-01

The aim of our study is to calculate the dielectric function for a system formed with a graphene layer doped with barium titanate. Density functional theory, within the local density approximation, plane-waves and pseudopotentials scheme as implemented in Quantum Espresso suite of programs was used. We considered 128 carbon atoms with a barium titanate cluster of 11 molecules as unit cell with periodic conditions. The geometry optimization is achieved. Optimization of structural configuration is performed by relaxation of all atomic positions to minimize their total energies. Band structure, density of states and linear optical response (the imaginary part of dielectric tensor) were calculated. We thank Dirección General de Asuntos del Personal Académico de la Universidad Nacional Autónoma de México, partial financial support by Grant IN-106514 and we also thank Miztli Super-Computing center the technical assistance.

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

NASA Astrophysics Data System (ADS)

Sander, Tobias; Kresse, Georg

2017-02-01

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

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

A generalized partially linear mean-covariance regression model for longitudinal proportional data, with applications to the analysis of quality of life data from cancer clinical trials.

PubMed

Zheng, Xueying; Qin, Guoyou; Tu, Dongsheng

2017-05-30

Motivated by the analysis of quality of life data from a clinical trial on early breast cancer, we propose in this paper a generalized partially linear mean-covariance regression model for longitudinal proportional data, which are bounded in a closed interval. Cholesky decomposition of the covariance matrix for within-subject responses and generalized estimation equations are used to estimate unknown parameters and the nonlinear function in the model. Simulation studies are performed to evaluate the performance of the proposed estimation procedures. Our new model is also applied to analyze the data from the cancer clinical trial that motivated this research. In comparison with available models in the literature, the proposed model does not require specific parametric assumptions on the density function of the longitudinal responses and the probability function of the boundary values and can capture dynamic changes of time or other interested variables on both mean and covariance of the correlated proportional responses. Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

Lattice dynamics of Ru2FeX (X = Si, Ge) Full Heusler alloys

NASA Astrophysics Data System (ADS)

Rizwan, M.; Afaq, A.; Aneeza, A.

2018-05-01

In present work, the lattice dynamics of Ru2FeX (X = Si, Ge) full Heusler alloys are investigated using density functional theory (DFT) within generalized gradient approximation (GGA) in a plane wave basis, with norm-conserving pseudopotentials. Phonon dispersion curves and phonon density of states are obtained using first-principles linear response approach of density functional perturbation theory (DFPT) as implemented in Quantum ESPRESSO code. Phonon dispersion curves indicates for both Heusler alloys that there is no imaginary phonon in whole Brillouin zone, confirming dynamical stability of these alloys in L21 type structure. There is a considerable overlapping between acoustic and optical phonon modes predicting no phonon band gap exists in dispersion curves of alloys. The same result is shown by phonon density of states curves for both Heusler alloys. Reststrahlen band for Ru2FeSi is found smaller than Ru2FeGe.

Comparison of Fatigue Life Estimation Using Equivalent Linearization and Time Domain Simulation Methods

NASA Technical Reports Server (NTRS)

Mei, Chuh; Dhainaut, Jean-Michel

2000-01-01

The Monte Carlo simulation method in conjunction with the finite element large deflection modal formulation are used to estimate fatigue life of aircraft panels subjected to stationary Gaussian band-limited white-noise excitations. Ten loading cases varying from 106 dB to 160 dB OASPL with bandwidth 1024 Hz are considered. For each load case, response statistics are obtained from an ensemble of 10 response time histories. The finite element nonlinear modal procedure yields time histories, probability density functions (PDF), power spectral densities and higher statistical moments of the maximum deflection and stress/strain. The method of moments of PSD with Dirlik's approach is employed to estimate the panel fatigue life.

Relating the structure of geminal amido esters to their molecular hyperpolarizability

DOE PAGES

Cole, Jacqueline M.; Lin, Tze -Chia; Ashcroft, Christopher M.; ...

2016-12-05

Advanced organic non-linear optical (NLO) materials have attracted increasing attention due to their multitude of applications in modern telecommunication devices. Arguably the most important advantage of organic NLO materials, relative to traditionally used inorganic NLO materials, is their short optical response time. Geminal amido esters with their donor-x-acceptor (D-π-A) architecture exhibit high levels of electron delocalization and substantial intramolecular charge transfer, which should endow these materials with short optical response times and large molecular (hyper)polarizabilities. In order to test this hypothesis, the linear and second-order non-linear optical properties of five geminal amido esters, ( E)-ethyl 3-(X-phenylamino)-2-(Y-phenylcarbamoyl)acrylate (1: X = 4-H,Ymore » = 4-H; 2: X= 4-CH 3, Y = 4-CH 3; 3: X = 4-NO 2, Y = 2,5-OCH 3; 4: X = 2-Cl, Y = 2-Cl; 5: X = 4-Cl, Y = 4-Cl) were synthesized and characterized, whereby NLO structure-function relationships were established including intramolecular charge transfer characteristics, crystal field effects, and molecular first hyperpolarizabilities β. Given the typically large errors (10-30%) associated with the determination of (β) coefficients, three independent methods were used: i) density functional theory, ii) hyper-Rayleigh scattering, and iii) high-resolution X-ray diffraction data analysis based on multipolar modeling of electron densities at each atom. These three methods delivered consistent values of β, and based on these results, 3 should hold the most promise for NLO applications. In conclusion, the correlation between the molecular structure of these geminal amido esters and their linear and non-linear optical properties thus provide molecular design guidelines for organic NLO materials; this leads to the ultimate goal of generating bespoke organic molecules to suit a given NLO device application.« less

Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals.

PubMed

Zuehlsdorff, T J; Hine, N D M; Payne, M C; Haynes, P D

2015-11-28

We present a solution of the full time-dependent density-functional theory (TDDFT) eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, without relying on the simplifying Tamm-Dancoff approximation (TDA). The implementation relies on representing the occupied and unoccupied subspaces with two different sets of in situ optimised localised functions, yielding a very compact and efficient representation of the transition density matrix of the excitation with the accuracy associated with a systematic basis set. The TDDFT eigenvalue equation is solved using a preconditioned conjugate gradient algorithm that is very memory-efficient. The algorithm is validated on a small test molecule and a good agreement with results obtained from standard quantum chemistry packages is found, with the preconditioner yielding a significant improvement in convergence rates. The method developed in this work is then used to reproduce experimental results of the absorption spectrum of bacteriochlorophyll in an organic solvent, where it is demonstrated that the TDA fails to reproduce the main features of the low energy spectrum, while the full TDDFT equation yields results in good qualitative agreement with experimental data. Furthermore, the need for explicitly including parts of the solvent into the TDDFT calculations is highlighted, making the treatment of large system sizes necessary that are well within reach of the capabilities of the algorithm introduced here. Finally, the linear-scaling properties of the algorithm are demonstrated by computing the lowest excitation energy of bacteriochlorophyll in solution. The largest systems considered in this work are of the same order of magnitude as a variety of widely studied pigment-protein complexes, opening up the possibility of studying their properties without having to resort to any semiclassical approximations to parts of the protein environment.

Bose Condensation at He-4 Interfaces

NASA Technical Reports Server (NTRS)

Draeger, E. W.; Ceperley, D. M.

2003-01-01

Path Integral Monte Carlo was used to calculate the Bose-Einstein condensate fraction at the surface of a helium film at T = 0:77 K, as a function of density. Moving from the center of the slab to the surface, the condensate fraction was found to initially increase with decreasing density to a maximum value of 0.9, before decreasing. Long wavelength density correlations were observed in the static structure factor at the surface of the slab. A surface dispersion relation was calculated from imaginary-time density-density correlations. Similar calculations of the superfluid density throughout He-4 droplets doped with linear impurities (HCN)(sub n) are presented. After deriving a local estimator for the superfluid density distribution, we find a decreased superfluid response in the first solvation layer. This effective normal fluid exhibits temperature dependence similar to that of a two-dimensional helium system.

Variational and robust density fitting of four-center two-electron integrals in local metrics

NASA Astrophysics Data System (ADS)

Reine, Simen; Tellgren, Erik; Krapp, Andreas; Kjærgaard, Thomas; Helgaker, Trygve; Jansik, Branislav; Høst, Stinne; Salek, Paweł

2008-09-01

Density fitting is an important method for speeding up quantum-chemical calculations. Linear-scaling developments in Hartree-Fock and density-functional theories have highlighted the need for linear-scaling density-fitting schemes. In this paper, we present a robust variational density-fitting scheme that allows for solving the fitting equations in local metrics instead of the traditional Coulomb metric, as required for linear scaling. Results of fitting four-center two-electron integrals in the overlap and the attenuated Gaussian damped Coulomb metric are presented, and we conclude that density fitting can be performed in local metrics at little loss of chemical accuracy. We further propose to use this theory in linear-scaling density-fitting developments.

Variational and robust density fitting of four-center two-electron integrals in local metrics.

PubMed

Reine, Simen; Tellgren, Erik; Krapp, Andreas; Kjaergaard, Thomas; Helgaker, Trygve; Jansik, Branislav; Host, Stinne; Salek, Paweł

2008-09-14

Density fitting is an important method for speeding up quantum-chemical calculations. Linear-scaling developments in Hartree-Fock and density-functional theories have highlighted the need for linear-scaling density-fitting schemes. In this paper, we present a robust variational density-fitting scheme that allows for solving the fitting equations in local metrics instead of the traditional Coulomb metric, as required for linear scaling. Results of fitting four-center two-electron integrals in the overlap and the attenuated Gaussian damped Coulomb metric are presented, and we conclude that density fitting can be performed in local metrics at little loss of chemical accuracy. We further propose to use this theory in linear-scaling density-fitting developments.

Predator-dependent functional response in wolves: from food limitation to surplus killing.

PubMed

Zimmermann, Barbara; Sand, Håkan; Wabakken, Petter; Liberg, Olof; Andreassen, Harry Peter

2015-01-01

The functional response of a predator describes the change in per capita kill rate to changes in prey density. This response can be influenced by predator densities, giving a predator-dependent functional response. In social carnivores which defend a territory, kill rates also depend on the individual energetic requirements of group members and their contribution to the kill rate. This study aims to provide empirical data for the functional response of wolves Canis lupus to the highly managed moose Alces alces population in Scandinavia. We explored prey and predator dependence, and how the functional response relates to the energetic requirements of wolf packs. Winter kill rates of GPS-collared wolves and densities of cervids were estimated for a total of 22 study periods in 15 wolf territories. The adult wolves were identified as the individuals responsible for providing kills to the wolf pack, while pups could be described as inept hunters. The predator-dependent, asymptotic functional response models (i.e. Hassell-Varley type II and Crowley-Martin) performed best among a set of 23 competing linear, asymptotic and sigmoid models. Small wolf packs acquired >3 times as much moose biomass as required to sustain their field metabolic rate (FMR), even at relatively low moose abundances. Large packs (6-9 wolves) acquired less biomass than required in territories with low moose abundance. We suggest the surplus killing by small packs is a result of an optimal foraging strategy to consume only the most nutritious parts of easy accessible prey while avoiding the risk of being detected by humans. Food limitation may have a stabilizing effect on pack size in wolves, as supported by the observed negative relationship between body weight of pups and pack size. © 2014 The Authors. Journal of Animal Ecology published by John Wiley & Sons Ltd on behalf of British Ecological Society.

Optimization of constrained density functional theory

NASA Astrophysics Data System (ADS)

O'Regan, David D.; Teobaldi, Gilberto

2016-07-01

Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated Lagrange multiplier optimization is necessary for multiple constraints to be applied efficiently in cDFT, for it to be used in tandem with geometry optimization, or with molecular dynamics. In order to facilitate this, we comprehensively develop the connection between cDFT energy derivatives and response functions, providing a rigorous assessment of the uniqueness and character of cDFT stationary points while accounting for electronic interactions and screening. In particular, we provide a nonperturbative proof that stable stationary points of linear density constraints occur only at energy maxima with respect to their Lagrange multipliers. We show that multiple solutions, hysteresis, and energy discontinuities may occur in cDFT. Expressions are derived, in terms of convenient by-products of cDFT optimization, for quantities such as the dielectric function and a condition number quantifying ill definition in multiple constraint cDFT.

Individual Component Map of Rotatory Strength (ICM-RS) and Rotatory Strength Density (RSD) plots as analysis tools of circular dicroism spectra of complex systems.

PubMed

Chang, Le; Baseggio, Oscar; Sementa, Luca; Cheng, Daojian; Fronzoni, Giovanna; Toffoli, Daniele; Aprà, Edoardo; Stener, Mauro; Fortunelli, Alessandro

2018-06-13

We introduce Individual Component Maps of Rotatory Strength (ICM-RS) and Rotatory Strength Density (RSD) plots as analysis tools of chiro-optical linear response spectra deriving from time-dependent density functional theory (TDDFT) simulations. ICM-RS and RSD allow one to visualize the origin of chiro-optical response in momentum or real space, including signed contributions and therefore highlighting cancellation terms that are ubiquitous in chirality phenomena, and should be especially useful in analyzing the spectra of complex systems. As test cases, we use ICM-RS and RSD to analyze circular dichroism spectra of selected (Ag-Au)30(SR)18 monolayer-protected metal nanoclusters, showing the potential of the proposed tools to derive insight and understanding, and eventually rational design, in chiro-optical studies of complex systems.

Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory.

PubMed

Kussmann, Jörg; Ochsenfeld, Christian

2007-08-07

Details of a new density matrix-based formulation for calculating nuclear magnetic resonance chemical shifts at both Hartree-Fock and density functional theory levels are presented. For systems with a nonvanishing highest occupied molecular orbital-lowest unoccupied molecular orbital gap, the method allows us to reduce the asymptotic scaling order of the computational effort from cubic to linear, so that molecular systems with 1000 and more atoms can be tackled with today's computers. The key feature is a reformulation of the coupled-perturbed self-consistent field (CPSCF) theory in terms of the one-particle density matrix (D-CPSCF), which avoids entirely the use of canonical MOs. By means of a direct solution for the required perturbed density matrices and the adaptation of linear-scaling integral contraction schemes, the overall scaling of the computational effort is reduced to linear. A particular focus of our formulation is to ensure numerical stability when sparse-algebra routines are used to obtain an overall linear-scaling behavior.

Linear and Non-Linear Dielectric Response of Periodic Systems from Quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Umari, Paolo

2006-03-01

We present a novel approach that allows to calculate the dielectric response of periodic systems in the quantum Monte Carlo formalism. We employ a many-body generalization for the electric enthalpy functional, where the coupling with the field is expressed via the Berry-phase formulation for the macroscopic polarization. A self-consistent local Hamiltonian then determines the ground-state wavefunction, allowing for accurate diffusion quantum Monte Carlo calculations where the polarization's fixed point is estimated from the average on an iterative sequence. The polarization is sampled through forward-walking. This approach has been validated for the case of the polarizability of an isolated hydrogen atom, and then applied to a periodic system. We then calculate the linear susceptibility and second-order hyper-susceptibility of molecular-hydrogen chains whith different bond-length alternations, and assess the quality of nodal surfaces derived from density-functional theory or from Hartree-Fock. The results found are in excellent agreement with the best estimates obtained from the extrapolation of quantum-chemistry calculations.P. Umari, A.J. Williamson, G. Galli, and N. MarzariPhys. Rev. Lett. 95, 207602 (2005).

Spectral densities for Frenkel exciton dynamics in molecular crystals: A TD-DFTB approach

NASA Astrophysics Data System (ADS)

Plötz, Per-Arno; Megow, Jörg; Niehaus, Thomas; Kühn, Oliver

2017-02-01

Effects of thermal fluctuations on the electronic excitation energies and intermonomeric Coulomb couplings are investigated for a perylene-tetracarboxylic-diimide crystal. To this end, time dependent density functional theory based tight binding (TD-DFTB) in the linear response formulation is used in combination with electronic ground state classical molecular dynamics. As a result, a parametrized Frenkel exciton Hamiltonian is obtained, with the effect of exciton-vibrational coupling being described by spectral densities. Employing dynamically defined normal modes, these spectral densities are analyzed in great detail, thus providing insight into the effect of specific intramolecular motions on excitation energies and Coulomb couplings. This distinguishes the present method from approaches using fixed transition densities. The efficiency by which intramolecular contributions to the spectral density can be calculated is a clear advantage of this method as compared with standard TD-DFT.

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

Yanai, Takeshi; Fann, George I.; Beylkin, Gregory

Using the fully numerical method for time-dependent Hartree–Fock and density functional theory (TD-HF/DFT) with the Tamm–Dancoff (TD) approximation we use a multiresolution analysis (MRA) approach to present our findings. From a reformulation with effective use of the density matrix operator, we obtain a general form of the HF/DFT linear response equation in the first quantization formalism. It can be readily rewritten as an integral equation with the bound-state Helmholtz (BSH) kernel for the Green's function. The MRA implementation of the resultant equation permits excited state calculations without virtual orbitals. Moreover, the integral equation is efficiently and adaptively solved using amore » numerical multiresolution solver with multiwavelet bases. Our implementation of the TD-HF/DFT methods is applied for calculating the excitation energies of H 2, Be, N 2, H 2O, and C 2H 4 molecules. The numerical errors of the calculated excitation energies converge in proportion to the residuals of the equation in the molecular orbitals and response functions. The energies of the excited states at a variety of length scales ranging from short-range valence excitations to long-range Rydberg-type ones are consistently accurate. It is shown that the multiresolution calculations yield the correct exponential asymptotic tails for the response functions, whereas those computed with Gaussian basis functions are too diffuse or decay too rapidly. Finally, we introduce a simple asymptotic correction to the local spin-density approximation (LSDA) so that in the TDDFT calculations, the excited states are correctly bound.« less

Compound gravity receptor polarization vectors evidenced by linear vestibular evoked potentials

NASA Technical Reports Server (NTRS)

Jones, S. M.; Jones, T. A.; Bell, P. L.; Taylor, M. J.

2001-01-01

The utricle and saccule are gravity receptor organs of the vestibular system. These receptors rely on a high-density otoconial membrane to detect linear acceleration and the position of the cranium relative to Earth's gravitational vector. The linear vestibular evoked potential (VsEP) has been shown to be an effective non-invasive functional test specifically for otoconial gravity receptors (Jones et al., 1999). Moreover, there is some evidence that the VsEP can be used to independently test utricular and saccular function (Taylor et al., 1997; Jones et al., 1998). Here we characterize compound macular polarization vectors for the utricle and saccule in hatchling chickens. Pulsed linear acceleration stimuli were presented in two axes, the dorsoventral (DV, +/- Z axis) to isolate the saccule, and the interaural (IA, +/- Y axis) to isolate the utricle. Traditional signal averaging was used to resolve responses recorded from the surface of the skull. Latency and amplitude of eighth nerve components of the linear VsEP were measured. Gravity receptor responses exhibited clear preferences for one stimulus direction in each axis. With respect to each utricular macula, lateral translation in the IA axis produced maximum ipsilateral response amplitudes with substantially greater amplitude intensity (AI) slopes than medially directed movement. Downward caudal motions in the DV axis produced substantially larger response amplitudes and AI slopes. The results show that the macula lagena does not contribute to the VsEP compound polarization vectors of the sacculus and utricle. The findings suggest further that preferred compound vectors for the utricle depend on the pars externa (i.e. lateral hair cell field) whereas for the saccule they depend on pars interna (i.e. superior hair cell fields). These data provide evidence that maculae saccule and utricle can be selectively evaluated using the linear VsEP.

Time-dependent quantum transport: An efficient method based on Liouville-von-Neumann equation for single-electron density matrix

NASA Astrophysics Data System (ADS)

Xie, Hang; Jiang, Feng; Tian, Heng; Zheng, Xiao; Kwok, Yanho; Chen, Shuguang; Yam, ChiYung; Yan, YiJing; Chen, Guanhua

2012-07-01

Basing on our hierarchical equations of motion for time-dependent quantum transport [X. Zheng, G. H. Chen, Y. Mo, S. K. Koo, H. Tian, C. Y. Yam, and Y. J. Yan, J. Chem. Phys. 133, 114101 (2010), 10.1063/1.3475566], we develop an efficient and accurate numerical algorithm to solve the Liouville-von-Neumann equation. We solve the real-time evolution of the reduced single-electron density matrix at the tight-binding level. Calculations are carried out to simulate the transient current through a linear chain of atoms, with each represented by a single orbital. The self-energy matrix is expanded in terms of multiple Lorentzian functions, and the Fermi distribution function is evaluated via the Padè spectrum decomposition. This Lorentzian-Padè decomposition scheme is employed to simulate the transient current. With sufficient Lorentzian functions used to fit the self-energy matrices, we show that the lead spectral function and the dynamics response can be treated accurately. Compared to the conventional master equation approaches, our method is much more efficient as the computational time scales cubically with the system size and linearly with the simulation time. As a result, the simulations of the transient currents through systems containing up to one hundred of atoms have been carried out. As density functional theory is also an effective one-particle theory, the Lorentzian-Padè decomposition scheme developed here can be generalized for first-principles simulation of realistic systems.

Vibration responses of h-BN sheet to charge doping and external strain

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

Yang, Wei; Yang, Yu; Zheng, Fawei

2013-12-07

Based on density functional theory and density functional perturbation theory calculations, we systematically investigate the vibration responses of h-BN sheet to charge doping and external strains. It is found that under hole doping, the phonon frequencies of the ZO and TO branches at different wave vector q shift linearly with different slopes. Under electron doping, although the phonon frequencies shift irregularly, the shifting values are different at different phonon wave vectors. Interestingly, we find that external strain can restrain the irregular vibration responses of h-BN sheet to electron doping. The critical factor is revealed to be the relative position ofmore » the nearly free electron and boron p{sub z} states of h-BN sheet. Under external strains, the vibration responses of h-BN sheet are also found to be highly dependent on the phonon branches. Different vibration modes at different q points are revealed to be responsible for the vibration responses of h-BN sheet to charge doping and external strain. Our results point out a new way to detect the doping or strain status of h-BN sheet by measuring the vibration frequencies at different wave vector.« less

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.

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.

Electronic, phonon and superconducting properties of LaPtBi half-Heusler compound

NASA Astrophysics Data System (ADS)

Shrivastava, Deepika; Sanyal, Sankar P.

2018-05-01

In the framework of density functional theory based on plane wave pseudopotential method and linear response technique, we have studied the electronic, phonon and superconducting properties of LaPtBi half-Heusler compound. The electronic band structure and density of states show that it is gapless semiconductor which is consistent with previous results. The positive phonon frequencies confirm the stability of this compound in cubic MgAgAs phase. Superconductivity is studied in terms of Eliashberg spectral function (α2F(ω)), electron-phonon coupling constants (λ). The value of electron-phonon coupling parameter is found to be 0.41 and the superconducting transition temperature is calculated to be 0.76 K, in excellent agreement with the experimentally reported values.

Modeling ultrafast solvated electronic dynamics using time-dependent density functional theory and polarizable continuum model.

PubMed

Liang, Wenkel; Chapman, Craig T; Ding, Feizhi; Li, Xiaosong

2012-03-01

A first-principles solvated electronic dynamics method is introduced. Solvent electronic degrees of freedom are coupled to the time-dependent electronic density of a solute molecule by means of the implicit reaction field method, and the entire electronic system is propagated in time. This real-time time-dependent approach, incorporating the polarizable continuum solvation model, is shown to be very effective in describing the dynamical solvation effect in the charge transfer process and yields a consistent absorption spectrum in comparison to the conventional linear response results in solution. © 2012 American Chemical Society

RADC Multi-Dimensional Signal-Processing Research Program.

DTIC Science & Technology

1980-09-30

Formulation 7 3.2.2 Methods of Accelerating Convergence 8 3.2.3 Application to Image Deblurring 8 3.2.4 Extensions 11 3.3 Convergence of Iterative Signal... noise -driven linear filters, permit development of the joint probability density function oz " kelihood function for the image. With an expression...spatial linear filter driven by white noise (see Fig. i). If the probability density function for the white noise is known, Fig. t. Model for image

Density response of the mesospheric sodium layer to gravity wave perturbations

NASA Technical Reports Server (NTRS)

Shelton, J. D.; Gardner, C. S.; Sechrist, C. F., Jr.

1980-01-01

Lidar observations of the mesospheric sodium layer often reveal wavelike features moving through the layer. It is often assumed that these features are a layer density response to gravity waves. Chiu and Ching (1978) described the approximate form of the linear response of atmospheric layers to gravity waves. In this paper, their results are used to predict the response of the sodium layer to gravity waves. These simulations are compared with experimental observations and a good correlation is found between the two. Because of the thickness of the sodium layer and the density gradients found in it, a linear model of the layer response is not always adequate to describe gravity wave-sodium layer interactions. Inclusion of nonlinearities in the layer response is briefly discussed. Experimental data is seen to contain features consistent with the predicted nonlinearities.

Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package.

PubMed

Womack, James C; Mardirossian, Narbe; Head-Gordon, Martin; Skylaris, Chris-Kriton

2016-11-28

Accurate and computationally efficient exchange-correlation functionals are critical to the successful application of linear-scaling density functional theory (DFT). Local and semi-local functionals of the density are naturally compatible with linear-scaling approaches, having a general form which assumes the locality of electronic interactions and which can be efficiently evaluated by numerical quadrature. Presently, the most sophisticated and flexible semi-local functionals are members of the meta-generalized-gradient approximation (meta-GGA) family, and depend upon the kinetic energy density, τ, in addition to the charge density and its gradient. In order to extend the theoretical and computational advantages of τ-dependent meta-GGA functionals to large-scale DFT calculations on thousands of atoms, we have implemented support for τ-dependent meta-GGA functionals in the ONETEP program. In this paper we lay out the theoretical innovations necessary to implement τ-dependent meta-GGA functionals within ONETEP's linear-scaling formalism. We present expressions for the gradient of the τ-dependent exchange-correlation energy, necessary for direct energy minimization. We also derive the forms of the τ-dependent exchange-correlation potential and kinetic energy density in terms of the strictly localized, self-consistently optimized orbitals used by ONETEP. To validate the numerical accuracy of our self-consistent meta-GGA implementation, we performed calculations using the B97M-V and PKZB meta-GGAs on a variety of small molecules. Using only a minimal basis set of self-consistently optimized local orbitals, we obtain energies in excellent agreement with large basis set calculations performed using other codes. Finally, to establish the linear-scaling computational cost and applicability of our approach to large-scale calculations, we present the outcome of self-consistent meta-GGA calculations on amyloid fibrils of increasing size, up to tens of thousands of atoms.

Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package

NASA Astrophysics Data System (ADS)

Womack, James C.; Mardirossian, Narbe; Head-Gordon, Martin; Skylaris, Chris-Kriton

2016-11-01

Accurate and computationally efficient exchange-correlation functionals are critical to the successful application of linear-scaling density functional theory (DFT). Local and semi-local functionals of the density are naturally compatible with linear-scaling approaches, having a general form which assumes the locality of electronic interactions and which can be efficiently evaluated by numerical quadrature. Presently, the most sophisticated and flexible semi-local functionals are members of the meta-generalized-gradient approximation (meta-GGA) family, and depend upon the kinetic energy density, τ, in addition to the charge density and its gradient. In order to extend the theoretical and computational advantages of τ-dependent meta-GGA functionals to large-scale DFT calculations on thousands of atoms, we have implemented support for τ-dependent meta-GGA functionals in the ONETEP program. In this paper we lay out the theoretical innovations necessary to implement τ-dependent meta-GGA functionals within ONETEP's linear-scaling formalism. We present expressions for the gradient of the τ-dependent exchange-correlation energy, necessary for direct energy minimization. We also derive the forms of the τ-dependent exchange-correlation potential and kinetic energy density in terms of the strictly localized, self-consistently optimized orbitals used by ONETEP. To validate the numerical accuracy of our self-consistent meta-GGA implementation, we performed calculations using the B97M-V and PKZB meta-GGAs on a variety of small molecules. Using only a minimal basis set of self-consistently optimized local orbitals, we obtain energies in excellent agreement with large basis set calculations performed using other codes. Finally, to establish the linear-scaling computational cost and applicability of our approach to large-scale calculations, we present the outcome of self-consistent meta-GGA calculations on amyloid fibrils of increasing size, up to tens of thousands of atoms.

Ab-initio investigation of Rb substitution in KTP single crystal

NASA Astrophysics Data System (ADS)

Ghoohestani, Marzieh; Arab, Ali; Hashemifar, S. Javad; Sadeghi, Hossein

2018-01-01

The effects of rubidium doping on the structural, electronic, and optical properties of KTiOPO4 (KTP) are investigated in the framework of density functional theory. The equilibrium structural parameters of KTP and RbTiOPO4 (RTP) are calculated within the local density and Perdew-Burke-Ernzerhof (PBE), Wu-Cohen, and PBEsol formulation of generalized gradient approximations. We discuss that PBEsol predicts better equilibrium parameters for the KTP alloy. In addition, the variation of lattice constants and Ti-O-Ti bond angles are evaluated as a function of rubidium concentration. The modern modified Becke-Johnson functional is applied for more accurate band gap determination in the pure and alloyed KTP/RTP compounds. The phenomenological pseudoinversion parameter is calculated for a qualitative understanding of the effect of impurity on a non-linear optical response of KTP. We also analyze the behavior of the dielectric function, dispersive refractive indices, and birefringence of KTP/RTP alloys.

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

NASA Astrophysics Data System (ADS)

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue; Govind, Niranjan; Yang, Chao

2017-12-01

We present two efficient iterative algorithms for solving the linear response eigenvalue problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into an eigenvalue problem that involves the product of two matrices M and K. We show that, because MK is self-adjoint with respect to the inner product induced by the matrix K, this product eigenvalue problem can be solved efficiently by a modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. The solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. We show that the other component of the eigenvector can be easily recovered in an inexpensive postprocessing procedure. As a result, the algorithms we present here become more efficient than existing methods that try to approximate both components of the eigenvectors simultaneously. In particular, our numerical experiments demonstrate that the new algorithms presented here consistently outperform the existing state-of-the-art Davidson type solvers by a factor of two in both solution time and storage.

Final Technical Report [Scalable methods for electronic excitations and optical responses of nanostructures: mathematics to algorithms to observables

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

Saad, Yousef

2014-03-19

The master project under which this work is funded had as its main objective to develop computational methods for modeling electronic excited-state and optical properties of various nanostructures. The specific goals of the computer science group were primarily to develop effective numerical algorithms in Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TDDFT). There were essentially four distinct stated objectives. The first objective was to study and develop effective numerical algorithms for solving large eigenvalue problems such as those that arise in Density Functional Theory (DFT) methods. The second objective was to explore so-called linear scaling methods ormore » Methods that avoid diagonalization. The third was to develop effective approaches for Time-Dependent DFT (TDDFT). Our fourth and final objective was to examine effective solution strategies for other problems in electronic excitations, such as the GW/Bethe-Salpeter method, and quantum transport problems.« less

Electric Field Induced Spectra of H sub 2 and D sub 2

NASA Technical Reports Server (NTRS)

Boyd, William Joseph

1974-01-01

The frequencies of four Q-branch lines of H2 and five Q-branch lines of D2 were measured as a function of density, and their shifts were observed to be in the linear region. The individual slopes and extrapolated zero density frequency of each line was determined. Hydrogen was measured for polarizability using the integrated intensity of the Q1(0) and S1(1), H2 absorption line. A highly automated technique for determining the response function of the spectrometer using digitally recorded data is presented. For the Q1(0) and Q1(1) lines of H2 the halfwidths were measured as a function of electric field intensity at constant pressure, and again at several densities and compared to previously measured widths. Technical and operational details of equipment built for this experiment, and for the five-meter Littrow spectrometer used, are described. Modifications of the spectrometer optics to accept the Stark cell are discussed.

Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies.

PubMed

Yang, Yang; Culpitt, Tanner; Hammes-Schiffer, Sharon

2018-04-05

The quantum mechanical treatment of both electrons and protons in the calculation of excited state properties is critical for describing nonadiabatic processes such as photoinduced proton-coupled electron transfer. Multicomponent density functional theory enables the consistent quantum mechanical treatment of more than one type of particle and has been implemented previously for studying ground state molecular properties within the nuclear-electronic orbital (NEO) framework, where all electrons and specified protons are treated quantum mechanically. To enable the study of excited state molecular properties, herein the linear response multicomponent time-dependent density functional theory (TDDFT) is derived and implemented within the NEO framework. Initial applications to FHF - and HCN illustrate that NEO-TDDFT provides accurate proton and electron excitation energies within a single calculation. As its computational cost is similar to that of conventional electronic TDDFT, the NEO-TDDFT approach is promising for diverse applications, particularly nonadiabatic proton transfer reactions, which may exhibit mixed electron-proton vibronic excitations.

Ecosystem services response to urbanization in metropolitan areas: Thresholds identification.

PubMed

Peng, Jian; Tian, Lu; Liu, Yanxu; Zhao, Mingyue; Hu, Yi'na; Wu, Jiansheng

2017-12-31

Ecosystem service is the key comprehensive indicator for measuring the ecological effects of urbanization. Although various studies have found a causal relationship between urbanization and ecosystem services degradation, the linear or non-linear characteristics are still unclear, especially identifying the impact thresholds in this relationship. This study quantified four ecosystem services (i.e. soil conservation, carbon sequestration and oxygen production, water yield, and food production) and total ecosystem services (TES), and then identified multiple advantageous area of ecosystem services in the peri-urban area of Beijing City. Using piecewise linear regression, the response of TES to urbanization (i.e., population density, GDP density, and construction land proportion) and its thresholds were detected. The results showed that, the TES was high in the north and west and low in the southeast, and there were seven multiple advantageous areas (distributed in the new urban development zone and ecological conservation zone), one single advantageous area (distributed in the ecological conservation zone), and six disadvantageous areas (mainly distributed in the urban function extended zone). TES response to population and economic urbanization each had a threshold (229personkm -2 and 107.15millionyuankm -2 , respectively), above which TES decreased rapidly with intensifying urbanization. However, there was a negative linear relationship between land urbanization and TES, which indicated that the impact of land urbanization on ecosystem services was more direct and effective than that of population and economic urbanization. It was also found that the negative impact of urbanization on TES was highest in the urban function extended zone, followed in descending order by that in the new urban development zone and ecological conservation zone. According to the detected relationships between urbanization and TES, the economic and population urbanization should be strengthened accompanied by slowing or even reducing land urbanization, so as to achieve urban ecological sustainability with less ecosystem services degradation. Copyright © 2017 Elsevier B.V. All rights reserved.

A frequency domain global parameter estimation method for multiple reference frequency response measurements

NASA Astrophysics Data System (ADS)

Shih, C. Y.; Tsuei, Y. G.; Allemang, R. J.; Brown, D. L.

1988-10-01

A method of using the matrix Auto-Regressive Moving Average (ARMA) model in the Laplace domain for multiple-reference global parameter identification is presented. This method is particularly applicable to the area of modal analysis where high modal density exists. The method is also applicable when multiple reference frequency response functions are used to characterise linear systems. In order to facilitate the mathematical solution, the Forsythe orthogonal polynomial is used to reduce the ill-conditioning of the formulated equations and to decouple the normal matrix into two reduced matrix blocks. A Complex Mode Indicator Function (CMIF) is introduced, which can be used to determine the proper order of the rational polynomials.

Self-Consistent Optimization of Excited States within Density-Functional Tight-Binding.

PubMed

Kowalczyk, Tim; Le, Khoa; Irle, Stephan

2016-01-12

We present an implementation of energies and gradients for the ΔDFTB method, an analogue of Δ-self-consistent-field density functional theory (ΔSCF) within density-functional tight-binding, for the lowest singlet excited state of closed-shell molecules. Benchmarks of ΔDFTB excitation energies, optimized geometries, Stokes shifts, and vibrational frequencies reveal that ΔDFTB provides a qualitatively correct description of changes in molecular geometries and vibrational frequencies due to excited-state relaxation. The accuracy of ΔDFTB Stokes shifts is comparable to that of ΔSCF-DFT, and ΔDFTB performs similarly to ΔSCF with the PBE functional for vertical excitation energies of larger chromophores where the need for efficient excited-state methods is most urgent. We provide some justification for the use of an excited-state reference density in the DFTB expansion of the electronic energy and demonstrate that ΔDFTB preserves many of the properties of its parent ΔSCF approach. This implementation fills an important gap in the extended framework of DFTB, where access to excited states has been limited to the time-dependent linear-response approach, and affords access to rapid exploration of a valuable class of excited-state potential energy surfaces.

Linear Scaling Density Functional Calculations with Gaussian Orbitals

NASA Technical Reports Server (NTRS)

Scuseria, Gustavo E.

1999-01-01

Recent advances in linear scaling algorithms that circumvent the computational bottlenecks of large-scale electronic structure simulations make it possible to carry out density functional calculations with Gaussian orbitals on molecules containing more than 1000 atoms and 15000 basis functions using current workstations and personal computers. This paper discusses the recent theoretical developments that have led to these advances and demonstrates in a series of benchmark calculations the present capabilities of state-of-the-art computational quantum chemistry programs for the prediction of molecular structure and properties.

Ab-initio modeling of electromechanical coupling at Si surfaces

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

Hoppe, Sandra; Müller, Stefan, E-mail: stefan.mueller@tuhh.de; Michl, Anja

The electromechanical coupling at the silicon (100) and (111) surfaces was studied via density functional theory by calculating the response of the ionization potential and the electron affinity to different types of strain. We find a branched strain response of those two quantities with different coupling coefficients for negative and positive strain values. This can be attributed to the reduced crystal symmetry due to anisotropic strain, which partially lifts the degeneracy of the valence and conduction bands. Only the Si(111) electron affinity exhibits a monotonously linear strain response, as the conduction band valleys remain degenerate under strain. The strain responsemore » of the surface dipole is linear and seems to be dominated by volume changes. Our results may help to understand the mechanisms behind electromechanical coupling at an atomic level in greater detail and for different electronic and atomic structures.« less

Geometric characterization and simulation of planar layered elastomeric fibrous biomaterials

DOE PAGES

Carleton, James B.; D’Amore, Antonio; Feaver, Kristen R.; ...

2014-10-13

Many important biomaterials are composed of multiple layers of networked fibers. While there is a growing interest in modeling and simulation of the mechanical response of these biomaterials, a theoretical foundation for such simulations has yet to be firmly established. Moreover, correctly identifying and matching key geometric features is a critically important first step for performing reliable mechanical simulations. This paper addresses these issues in two ways. First, using methods of geometric probability, we develop theoretical estimates for the mean linear and areal fiber intersection densities for 2-D fibrous networks. These densities are expressed in terms of the fiber densitymore » and the orientation distribution function, both of which are relatively easy-to-measure properties. Secondly, we develop a random walk algorithm for geometric simulation of 2-D fibrous networks which can accurately reproduce the prescribed fiber density and orientation distribution function. Furthermore, the linear and areal fiber intersection densities obtained with the algorithm are in agreement with the theoretical estimates. Both theoretical and computational results are compared with those obtained by post-processing of scanning electron microscope images of actual scaffolds. These comparisons reveal difficulties inherent to resolving fine details of multilayered fibrous networks. Finally, the methods provided herein can provide a rational means to define and generate key geometric features from experimentally measured or prescribed scaffold structural data.« less

Electronic and optical response of zirconium sulphoselenides: Compton spectroscopy and first-principles calculations

NASA Astrophysics Data System (ADS)

Kumar, Kishor; Bhatt, Samir; Jani, A. R.; Ahuja, B. L.

2015-12-01

We present the first-ever experimental Compton profiles (CPs) of ZrSSe2 and ZrS1.5Se1.5 using 100 mCi 241Am Compton spectrometer. To analyze the experimental momentum densities, we have computed for the first-time the CPs, energy bands and density of states using linear combination of atomic orbitals (LCAO) method. To model the exchange and correlation effects within LCAO approach, we have considered Hartree-Fock (HF), density functional theory (DFT) with revised functional of Perdew-Becke-Ernzerhof (PBEsol) and hybridization of HF and DFT. Going beyond computation of electronic properties using LCAO method, we have also derived electronic and optical properties using the modified Becke-Johnson (mBJ) potential within full potential linearized augmented plane wave (FP-LAPW) method. There is notable decrease in the energy band gap on replacing S by Se atoms in ZrSSe2 to obtain ZrS1.5Se1.5 composition, which is mainly attributed to readjustment of Zr-4d, S-3p and Se-4p states. It is seen that the CPs based on hybridization of HF and DFT show a better agreement with the experimental profiles than those based on individual HF and DFT-GGA-PBEsol schemes. The optical properties computed using FP-LAPW-mBJ method unambiguously depict feasibility of using both the sulphoselenides in photovoltaics and also utility of ZrS1.5Se1.5 in the field of non-linear optics.

Complex-energy approach to sum rules within nuclear density functional theory

DOE PAGES

Hinohara, Nobuo; Kortelainen, Markus; Nazarewicz, Witold; ...

2015-04-27

The linear response of the nucleus to an external field contains unique information about the effective interaction, correlations governing the behavior of the many-body system, and properties of its excited states. To characterize the response, it is useful to use its energy-weighted moments, or sum rules. By comparing computed sum rules with experimental values, the information content of the response can be utilized in the optimization process of the nuclear Hamiltonian or nuclear energy density functional (EDF). But the additional information comes at a price: compared to the ground state, computation of excited states is more demanding. To establish anmore » efficient framework to compute energy-weighted sum rules of the response that is adaptable to the optimization of the nuclear EDF and large-scale surveys of collective strength, we have developed a new technique within the complex-energy finite-amplitude method (FAM) based on the quasiparticle random- phase approximation. The proposed sum-rule technique based on the complex-energy FAM is a tool of choice when optimizing effective interactions or energy functionals. The method is very efficient and well-adaptable to parallel computing. As a result, the FAM formulation is especially useful when standard theorems based on commutation relations involving the nuclear Hamiltonian and external field cannot be used.« less

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

Discontinuous functional for linear-response time-dependent density-functional theory: The exact-exchange kernel and approximate forms

NASA Astrophysics Data System (ADS)

Hellgren, Maria; Gross, E. K. U.

2013-11-01

We present a detailed study of the exact-exchange (EXX) kernel of time-dependent density-functional theory with an emphasis on its discontinuity at integer particle numbers. It was recently found that this exact property leads to sharp peaks and step features in the kernel that diverge in the dissociation limit of diatomic systems [Hellgren and Gross, Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.85.022514 85, 022514 (2012)]. To further analyze the discontinuity of the kernel, we here make use of two different approximations to the EXX kernel: the Petersilka Gossmann Gross (PGG) approximation and a common energy denominator approximation (CEDA). It is demonstrated that whereas the PGG approximation neglects the discontinuity, the CEDA includes it explicitly. By studying model molecular systems it is shown that the so-called field-counteracting effect in the density-functional description of molecular chains can be viewed in terms of the discontinuity of the static kernel. The role of the frequency dependence is also investigated, highlighting its importance for long-range charge-transfer excitations as well as inner-shell excitations.

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.

Ordinary dielectric function of corundumlike α -Ga2O3 from 40 meV to 20 eV

NASA Astrophysics Data System (ADS)

Feneberg, Martin; Nixdorf, Jakob; Neumann, Maciej D.; Esser, Norbert; Artús, Lluis; Cuscó, Ramon; Yamaguchi, Tomohiro; Goldhahn, Rüdiger

2018-04-01

The linear optical response of metastable α -Ga2O3 is investigated by spectroscopic ellipsometry. We determine the ordinary dielectric function from lattice vibrations up to the vacuum ultraviolet spectral range at room temperature for a sample with a (0001 ) surface. Three out of four Eu infrared-active phonon modes are unambiguously determined, and their frequencies are in good agreement with density functional theory calculations. The dispersion of the refractive index in the visible and ultraviolet part of the spectrum is determined. High-energy interband transitions are characterized up to 20 eV . By comparison with the optical response of α -Al2O3 and with theoretical results, a tentative assignment of interband transitions is proposed.

Stochastic P-bifurcation and stochastic resonance in a noisy bistable fractional-order system

NASA Astrophysics Data System (ADS)

Yang, J. H.; Sanjuán, Miguel A. F.; Liu, H. G.; Litak, G.; Li, X.

2016-12-01

We investigate the stochastic response of a noisy bistable fractional-order system when the fractional-order lies in the interval (0, 2]. We focus mainly on the stochastic P-bifurcation and the phenomenon of the stochastic resonance. We compare the generalized Euler algorithm and the predictor-corrector approach which are commonly used for numerical calculations of fractional-order nonlinear equations. Based on the predictor-corrector approach, the stochastic P-bifurcation and the stochastic resonance are investigated. Both the fractional-order value and the noise intensity can induce an stochastic P-bifurcation. The fractional-order may lead the stationary probability density function to turn from a single-peak mode to a double-peak mode. However, the noise intensity may transform the stationary probability density function from a double-peak mode to a single-peak mode. The stochastic resonance is investigated thoroughly, according to the linear and the nonlinear response theory. In the linear response theory, the optimal stochastic resonance may occur when the value of the fractional-order is larger than one. In previous works, the fractional-order is usually limited to the interval (0, 1]. Moreover, the stochastic resonance at the subharmonic frequency and the superharmonic frequency are investigated respectively, by using the nonlinear response theory. When it occurs at the subharmonic frequency, the resonance may be strong and cannot be ignored. When it occurs at the superharmonic frequency, the resonance is weak. We believe that the results in this paper might be useful for the signal processing of nonlinear systems.

Study of electronic structure and Compton profiles of transition metal diborides

NASA Astrophysics Data System (ADS)

Bhatt, Samir; Heda, N. L.; Kumar, Kishor; Ahuja, B. L.

2017-08-01

We report Compton profiles (CPs) of transition metal diborides (MB2; M= Ti and Zr) using a 740 GBq 137Cs Compton spectrometer measured at an intermediate resolution of 0.34 a.u. To validate the experimental momentum densities, we have employed the linear combination of atomic orbitals (LCAO) method to compute the theoretical CPs along with the energy bands, density of states (DOS) and Mulliken's population response. The LCAO computations have been performed in the frame work of density functional theory (DFT) and hybridization of Hartree-Fock and DFT (namely B3LYP and PBE0). For both the diborides, the CPs based on revised Perdew-Burke-Ernzerhof exchange and correlation functions (DFT-PBESol) lead to a better agreement with the experimental momentum densities than other reported approximations. Energy bands, DOS and real space analysis of CPs confirm a metallic-like character of both the borides. Further, a comparison of DFT-PBESol and experimental data on equal-valence-electron-density scale shows more ionicity in ZrB2 than that in TiB2, which is also supported by the Mulliken's population based charge transfer data.

Electronic Structure Methods Based on Density Functional Theory

DTIC Science & Technology

2010-01-01

0188 The public reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing...chapter in the ASM Handbook , Volume 22A: Fundamentals of Modeling for Metals Processing, 2010. PAO Case Number: 88ABW-2009-3258; Clearance Date: 16 Jul...are represented using a linear combination, or basis, of plane waves. Over time several methods were developed to avoid the large number of planewaves

Coupled-cluster and density functional theory studies of the electronic 0-0 transitions of the DNA bases.

PubMed

Ovchinnikov, Vasily A; Sundholm, Dage

2014-04-21

The 0-0 transitions of the electronic excitation spectra of the lowest tautomers of the four nucleotide (DNA) bases have been studied using linear-response approximate coupled-cluster singles and doubles (CC2) calculations. Excitation energies have also been calculated at the linear-response time-dependent density functional theory (TDDFT) level using the B3LYP functional. Large basis sets have been employed for ensuring that the obtained excitation energies are close to the basis-set limit. Zero-point vibrational energy corrections have been calculated at the B3LYP and CC2 levels for the ground and excited states rendering direct comparisons with high-precision spectroscopy measurements feasible. The obtained excitation energies for the 0-0 transitions of the first excited states of guanine tautomers are in good agreement with experimental values confirming the experimental assignment of the energetic order of the tautomers of the DNA bases. For the experimentally detected guanine tautomers, the first excited state corresponds to a π→π* transition, whereas for the tautomers of adenine, thymine, and the lowest tautomer of cytosine the transition to the first excited state has n →π* character. The calculations suggest that the 0-0 transitions of adenine, thymine, and cytosine are not observed in the absorption spectrum due to the weak oscillator strength of the formally symmetry-forbidden transitions, while 0-0 transitions of thymine have been detected in fluorescence excitation spectra.

Importance of Vibronic Effects in the UV-Vis Spectrum of the 7,7,8,8-Tetracyanoquinodimethane Anion.

PubMed

Tapavicza, Enrico; Furche, Filipp; Sundholm, Dage

2016-10-11

We present a computational method for simulating vibronic absorption spectra in the ultraviolet-visible (UV-vis) range and apply it to the 7,7,8,8-tetracyanoquinodimethane anion (TCNQ - ), which has been used as a ligand in black absorbers. Gaussian broadening of vertical electronic excitation energies of TCNQ - from linear-response time-dependent density functional theory produces only one band, which is qualitatively incorrect. Thus, the harmonic vibrational modes of the two lowest doublet states were computed, and the vibronic UV-vis spectrum was simulated using the displaced harmonic oscillator approximation, the frequency-shifted harmonic oscillator approximation, and the full Duschinsky formalism. An efficient real-time generating function method was implemented to avoid the exponential complexity of conventional Franck-Condon approaches to vibronic spectra. The obtained UV-vis spectra for TCNQ - agree well with experiment; the Duschinsky rotation is found to have only a minor effect on the spectrum. Born-Oppenheimer molecular dynamics simulations combined with calculations of the electronic excitation energies for a large number of molecular structures were also used for simulating the UV-vis spectrum. The Born-Oppenheimer molecular dynamics simulations yield a broadening of the energetically lowest peak in the absorption spectrum, but additional vibrational bands present in the experimental and simulated quantum harmonic oscillator spectra are not observed in the molecular dynamics simulations. Our results underline the importance of vibronic effects for the UV-vis spectrum of TCNQ - , and they establish an efficient method for obtaining vibronic spectra using a combination of linear-response time-dependent density functional theory and a real-time generating function approach.

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.

Searching for a 4 α linear-chain structure in excited states of 16O with covariant density functional theory

NASA Astrophysics Data System (ADS)

Yao, J. M.; Itagaki, N.; Meng, J.

2014-11-01

A study of the 4 α linear-chain structure in high-lying collective excitation states of 16O with covariant density functional theory is presented. The low-spin states are obtained by configuration mixing of particle-number and angular-momentum projected quadrupole deformed mean-field states with the generator coordinate method. The high-spin states are determined by cranking calculations. These two calculations are based on the same energy density functional PC-PK1. We have found a rotational band at low spin with the dominant intrinsic configuration considered to be the one whereby 4 α clusters stay along a common axis. The strongly deformed rod shape also appears in the high-spin region with the angular momentum 13 ℏ to18 ℏ ; however, whether the state is a pure 4 α linear chain is less obvious than for the low-spin states.

Plasmon-induced nonlinear response of silver atomic chains.

PubMed

Yan, Lei; Guan, Mengxue; Meng, Sheng

2018-05-10

Nonlinear response of a linear silver atomic chain upon ultrafast laser excitation has been studied in real time using the time-dependent density functional theory. We observe the presence of nonlinear responses up to the fifth order in tunneling current, which is ascribed to the excitation of high-energy electrons generated by Landau damping of plasmons. The nonlinear effect is enhanced after adsorption of polar molecules such as water due to the enhanced damping rates during plasmon decay. Increasing the length of atomic chains also increases the nonlinear response, favoring higher-order plasmon excitation. These findings offer new insights towards a complete understanding and ultimate control of plasmon-induced nonlinear phenomena to atomic precision.

Spike-train spectra and network response functions for non-linear integrate-and-fire neurons.

PubMed

Richardson, Magnus J E

2008-11-01

Reduced models have long been used as a tool for the analysis of the complex activity taking place in neurons and their coupled networks. Recent advances in experimental and theoretical techniques have further demonstrated the usefulness of this approach. Despite the often gross simplification of the underlying biophysical properties, reduced models can still present significant difficulties in their analysis, with the majority of exact and perturbative results available only for the leaky integrate-and-fire model. Here an elementary numerical scheme is demonstrated which can be used to calculate a number of biologically important properties of the general class of non-linear integrate-and-fire models. Exact results for the first-passage-time density and spike-train spectrum are derived, as well as the linear response properties and emergent states of recurrent networks. Given that the exponential integrate-fire model has recently been shown to agree closely with the experimentally measured response of pyramidal cells, the methodology presented here promises to provide a convenient tool to facilitate the analysis of cortical-network dynamics.

Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals

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

Zuehlsdorff, T. J., E-mail: tjz21@cam.ac.uk; Payne, M. C.; Hine, N. D. M.

2015-11-28

We present a solution of the full time-dependent density-functional theory (TDDFT) eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, without relying on the simplifying Tamm-Dancoff approximation (TDA). The implementation relies on representing the occupied and unoccupied subspaces with two different sets of in situ optimised localised functions, yielding a very compact and efficient representation of the transition density matrix of the excitation with the accuracy associated with a systematic basis set. The TDDFT eigenvalue equation is solved using a preconditioned conjugate gradient algorithm that is very memory-efficient. The algorithm is validated on amore » small test molecule and a good agreement with results obtained from standard quantum chemistry packages is found, with the preconditioner yielding a significant improvement in convergence rates. The method developed in this work is then used to reproduce experimental results of the absorption spectrum of bacteriochlorophyll in an organic solvent, where it is demonstrated that the TDA fails to reproduce the main features of the low energy spectrum, while the full TDDFT equation yields results in good qualitative agreement with experimental data. Furthermore, the need for explicitly including parts of the solvent into the TDDFT calculations is highlighted, making the treatment of large system sizes necessary that are well within reach of the capabilities of the algorithm introduced here. Finally, the linear-scaling properties of the algorithm are demonstrated by computing the lowest excitation energy of bacteriochlorophyll in solution. The largest systems considered in this work are of the same order of magnitude as a variety of widely studied pigment-protein complexes, opening up the possibility of studying their properties without having to resort to any semiclassical approximations to parts of the protein environment.« less

Metabolites related to renal function, immune activation, and carbamylation are associated with muscle composition in older adults.

PubMed

Lustgarten, Michael S; Fielding, Roger A

2017-12-15

Reduced skeletal muscle density in older adults is associated with insulin resistance, decreased physical function, and an increased all-cause mortality risk. To elucidate mechanisms that may underlie the maintenance of skeletal muscle density, we conducted a secondary analysis of previously published muscle composition and serum metabolomic data in 73 older adults (average age, 78y). Multivariable-adjusted linear regression was used to examine associations between 321 metabolites with muscle composition, defined as the ratio between normal density (NDM) with low density (LDM) thigh muscle cross sectional area (NDM/LDM). Sixty metabolites were significantly (p≤0.05 and q<0.30) associated with NDM/LDM. Decreased renal function and the immune response have been previously linked with reduced muscle density, but the mechanisms underlying these connections are less clear. Metabolites that were significantly associated with muscle composition were then tested for their association with circulating markers of renal function (blood urea nitrogen, creatinine, uric acid), and with the immune response (neutrophils/lymphocytes) and activation (kynurenine/tryptophan). 43 significant NDM/LDM metabolites (including urea) were co-associated with at least 1 marker of renal function; 23 of these metabolites have been previously identified as uremic solutes. The neutrophil/lymphocyte ratio was significantly associated with NDM/LDM (β±SE: -0.3±0.1, p=0.01, q=0.04). 35 significant NDM/LDM metabolites were co-associated with immune activation. Carbamylation (defined as homocitrulline/lysine) was identified as a pathway that may link renal function and immune activation with muscle composition, as 29 significant NDM/LDM metabolites were co-associated with homocitrulline/lysine, with at least 2 markers of renal function, and with kynurenine/tryptophan. When considering that elevated urea and uremic metabolites have been linked with an increased systemic microbial burden, that antimicrobial defense can be reduced in the presence of carbamylation, and that adipocytes can promote host defense, we propose the novel hypothesis that the age-related increase in adipogenesis within muscle may be a compensatory antimicrobial response to protect against an elevated microbial burden. Copyright © 2017 Elsevier Inc. All rights reserved.

Structural, electronic, mechanical, and dynamical properties of graphene oxides: A first principles study

NASA Astrophysics Data System (ADS)

Dabhi, Shweta D.; Gupta, Sanjay D.; Jha, Prafulla K.

2014-05-01

We report the results of a theoretical study on the structural, electronic, mechanical, and vibrational properties of some graphene oxide models (GDO, a-GMO, z-GMO, ep-GMO and mix-GMO) at ambient pressure. The calculations are based on the ab-initio plane-wave pseudo potential density functional theory, within the generalized gradient approximations for the exchange and correlation functional. The calculated values of lattice parameters, bulk modulus, and its first order pressure derivative are in good agreement with other reports. A linear response approach to the density functional theory is used to derive the phonon frequencies. We discuss the contribution of the phonons in the dynamical stability of graphene oxides and detailed analysis of zone centre phonon modes in all the above mentioned models. Our study demonstrates a wide range of energy gap available in the considered models of graphene oxide and hence the possibility of their use in nanodevices.

Effect of physisorbed molecules and an external external fields on the metallic Shockley surface state of Cu(111): A density functional theory study

NASA Astrophysics Data System (ADS)

Berland, Kristian; Einstein, T. L.; Hyldgaard, Per

2012-02-01

To manipulate the Cu(111) partially-filled Shockley surface state, we study its response to an external fieldootnotetextKB, TLE, PH; arXiv 1109:6706 E and physisorbed PAHs and quinone molecules. We use density-functional theory calculations with periodic-boundary conditions. The van der Waals density functional version vdW-DF2 accounts for the molecular adsorption. The issue that the Kohn-Sham wave functions couple to both sides of the Cu slab is handled with a decoupling scheme based on a rotation in Hilbert space. A convergence study reveals that to obtain a proper Shockley surface state, 6 Cu layers is sufficient, while 15 is optimal. We use 6 layers for the response to the molecules and 15 to external field. We find that the surface state displays isotropic dispersion (up to order k^6), free-electron like until the Fermi wave vector but with a significant quartic component beyond. The shift in band minimum and effective mass depend linearly on E, with a smaller fractional change in the latter. Charge transfer occurs beyond the outermost copper atoms, and most of the screening is due to bulk electrons. We find that the molecular physisorption increases the band minimum, with the effect the of a quinone being much stronger than the corresponding PAH.

Redshift-space distortions with the halo occupation distribution - II. Analytic model

NASA Astrophysics Data System (ADS)

Tinker, Jeremy L.

2007-01-01

We present an analytic model for the galaxy two-point correlation function in redshift space. The cosmological parameters of the model are the matter density Ωm, power spectrum normalization σ8, and velocity bias of galaxies αv, circumventing the linear theory distortion parameter β and eliminating nuisance parameters for non-linearities. The model is constructed within the framework of the halo occupation distribution (HOD), which quantifies galaxy bias on linear and non-linear scales. We model one-halo pairwise velocities by assuming that satellite galaxy velocities follow a Gaussian distribution with dispersion proportional to the virial dispersion of the host halo. Two-halo velocity statistics are a combination of virial motions and host halo motions. The velocity distribution function (DF) of halo pairs is a complex function with skewness and kurtosis that vary substantially with scale. Using a series of collisionless N-body simulations, we demonstrate that the shape of the velocity DF is determined primarily by the distribution of local densities around a halo pair, and at fixed density the velocity DF is close to Gaussian and nearly independent of halo mass. We calibrate a model for the conditional probability function of densities around halo pairs on these simulations. With this model, the full shape of the halo velocity DF can be accurately calculated as a function of halo mass, radial separation, angle and cosmology. The HOD approach to redshift-space distortions utilizes clustering data from linear to non-linear scales to break the standard degeneracies inherent in previous models of redshift-space clustering. The parameters of the occupation function are well constrained by real-space clustering alone, separating constraints on bias and cosmology. We demonstrate the ability of the model to separately constrain Ωm,σ8 and αv in models that are constructed to have the same value of β at large scales as well as the same finger-of-god distortions at small scales.

Non-linear dynamic characteristics and optimal control of giant magnetostrictive film subjected to in-plane stochastic excitation

NASA Astrophysics Data System (ADS)

Zhu, Z. W.; Zhang, W. D.; Xu, J.

2014-03-01

The non-linear dynamic characteristics and optimal control of a giant magnetostrictive film (GMF) subjected to in-plane stochastic excitation were studied. Non-linear differential items were introduced to interpret the hysteretic phenomena of the GMF, and the non-linear dynamic model of the GMF subjected to in-plane stochastic excitation was developed. The stochastic stability was analysed, and the probability density function was obtained. The condition of stochastic Hopf bifurcation and noise-induced chaotic response were determined, and the fractal boundary of the system's safe basin was provided. The reliability function was solved from the backward Kolmogorov equation, and an optimal control strategy was proposed in the stochastic dynamic programming method. Numerical simulation shows that the system stability varies with the parameters, and stochastic Hopf bifurcation and chaos appear in the process; the area of the safe basin decreases when the noise intensifies, and the boundary of the safe basin becomes fractal; the system reliability improved through stochastic optimal control. Finally, the theoretical and numerical results were proved by experiments. The results are helpful in the engineering applications of GMF.

Local functional connectivity density is closely associated with the response of electroconvulsive therapy in major depressive disorder.

PubMed

Wang, Jiaojian; Wei, Qiang; Yuan, Xinru; Jiang, Xiaoyan; Xu, Jinping; Zhou, Xiaoqin; Tian, Yanghua; Wang, Kai

2018-01-01

Electroconvulsive therapy (ECT) has been demonstrated to be an effective treatment of major depressive disorder (MDD). However, the neuroanatomical basis of response to ECT is still largely unknown. In present study, we used functional connectivity density (FCD) and resting-state functional connectivity (RSFC) to identify the relationship between the changes of resting-state activities and ECT responses in 23 MDD patients before and after ECT. In addition, the identified neural indices as classification characteristics were entered into multivariate pattern analysis using linear support vector machine (SVM) to classify 23 MDD patients before ECT from 25 gender, age and years of education matched healthy controls. We found that the changes of local FCD (lFCD), not long-range FCD, of the left pre-/postcentral gyrus (Pre-/postCG), left superior temporal gyrus (STG), and right STG were significantly correlated with the changes of Hamilton Rating Scale for Depression (HRSD) scores in MDD patients before and after ECT. The subsequent functional connectivity analysis revealed significantly decreased functional connectivity between right STG and right intraparietal sulcus (IPS) in MDD after ECT in spite of no correlation with HRSD scores. Finally, SVM-based classification achieved an accuracy of 72.92% with a sensitivity of 73.91% and a specificity of 72% by leave-one-out cross-validation. Our findings indicated that Pre-/postCG and bilateral STG play an important role in response of ECT in MDD patients, and the lFCD in these areas may serve as a biomarker for predicting ECT response. Copyright © 2017 Elsevier B.V. All rights reserved.

Multiple-Input Multiple-Output (MIMO) Linear Systems Extreme Inputs/Outputs

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

Smallwood, David O.

2007-01-01

A linear structure is excited at multiple points with a stationary normal random process. The response of the structure is measured at multiple outputs. If the autospectral densities of the inputs are specified, the phase relationships between the inputs are derived that will minimize or maximize the trace of the autospectral density matrix of the outputs. If the autospectral densities of the outputs are specified, the phase relationships between the outputs that will minimize or maximize the trace of the input autospectral density matrix are derived. It is shown that other phase relationships and ordinary coherence less than one willmore » result in a trace intermediate between these extremes. Least favorable response and some classes of critical response are special cases of the development. It is shown that the derivation for stationary random waveforms can also be applied to nonstationary random, transients, and deterministic waveforms.« less

Evaluation of submarine strain-gage systems for monitoring coastal sediment migration

NASA Technical Reports Server (NTRS)

Shideler, G. L.; Mcgrath, D. G.

1973-01-01

Single and multiple strain-gage systems were respectively evaluated as in situ point and areal sensors for monitoring sand-height variations in coastal environments. Static loading tests indicate that gage response pressure is linear for sand heights up to 24 inches. Response pressures are a function of both sand height and aggregate density, with density being influenced by both sediment texture and degree of compaction. Poorer sediment sorting and greater compaction result in higher response pressures. Field tests in a beach foreshore environment indicate that the gage systems are effective qualitative instruments for monitoring long-period migration trends of beach sediments; whereas, short-period responses are not sufficiently reliable. The durability and compactness of the gage systems must be substantially increased for effective field operations. It is recommended that the systems' qualitative potentials be further developed, whereas their development as quantitative instruments be terminated. Further development should emphasize the construction of remote recording systems designed for semipermanent installation.

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).

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

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

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue

Within this paper, we present two efficient iterative algorithms for solving the linear response eigenvalue problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into an eigenvalue problem that involves the product of two matrices M and K. We show that, because MK is self-adjoint with respect to the inner product induced by the matrix K, this product eigenvalue problem can be solved efficiently by amore » modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. Additionally, the solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. We show that the other component of the eigenvector can be easily recovered in an inexpensive postprocessing procedure. As a result, the algorithms we present here become more efficient than existing methods that try to approximate both components of the eigenvectors simultaneously. In particular, our numerical experiments demonstrate that the new algorithms presented here consistently outperform the existing state-of-the-art Davidson type solvers by a factor of two in both solution time and storage.« less

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

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

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue

In this article, we present two efficient iterative algorithms for solving the linear response eigenvalue problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into an eigenvalue problem that involves the product of two matrices M and K. We show that, because MK is self-adjoint with respect to the inner product induced by the matrix K, this product eigenvalue problem can be solved efficiently by amore » modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. The solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. We show that the other component of the eigenvector can be easily recovered in an inexpensive postprocessing procedure. As a result, the algorithms we present here become more efficient than existing methods that try to approximate both components of the eigenvectors simultaneously. In particular, our numerical experiments demonstrate that the new algorithms presented here consistently outperform the existing state-of-the-art Davidson type solvers by a factor of two in both solution time and storage.« less

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

DOE PAGES

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue; ...

2017-12-01

In this article, we present two efficient iterative algorithms for solving the linear response eigenvalue problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into an eigenvalue problem that involves the product of two matrices M and K. We show that, because MK is self-adjoint with respect to the inner product induced by the matrix K, this product eigenvalue problem can be solved efficiently by amore » modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. The solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. We show that the other component of the eigenvector can be easily recovered in an inexpensive postprocessing procedure. As a result, the algorithms we present here become more efficient than existing methods that try to approximate both components of the eigenvectors simultaneously. In particular, our numerical experiments demonstrate that the new algorithms presented here consistently outperform the existing state-of-the-art Davidson type solvers by a factor of two in both solution time and storage.« less

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

DOE PAGES

Vecharynski, Eugene; Brabec, Jiri; Shao, Meiyue; ...

2017-08-24

Within this paper, we present two efficient iterative algorithms for solving the linear response eigenvalue problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into an eigenvalue problem that involves the product of two matrices M and K. We show that, because MK is self-adjoint with respect to the inner product induced by the matrix K, this product eigenvalue problem can be solved efficiently by amore » modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. Additionally, the solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. We show that the other component of the eigenvector can be easily recovered in an inexpensive postprocessing procedure. As a result, the algorithms we present here become more efficient than existing methods that try to approximate both components of the eigenvectors simultaneously. In particular, our numerical experiments demonstrate that the new algorithms presented here consistently outperform the existing state-of-the-art Davidson type solvers by a factor of two in both solution time and storage.« less

Patterns of shading tolerance determined from experimental ...

EPA Pesticide Factsheets

An extensive review of the experimental literature on seagrass shading evaluated the relationship between experimental light reductions, duration of experiment and seagrass response metrics to determine whether there were consistent statistical patterns. There were highly significant linear relationships of both percent biomass and percent shoot density reduction versus percent light reduction (versus controls), although unexplained variation in the data were high. Duration of exposure affected extent of response for both metrics, but was more clearly a factor in biomass response. Both biomass and shoot density showed linear responses to duration of light reduction for treatments 60%. Unexplained variation was again high, and greater for shoot density than biomass. With few exceptions, regressions of both biomass and shoot density on light reduction for individual species and for genera were statistically significant, but also tended to show high degrees of variability in data. Multivariate regressions that included both percent light reduction and duration of reduction as dependent variables increased the percentage of variation explained in almost every case. Analysis of response data by seagrass life history category (Colonizing, Opportunistic, Persistent) did not yield clearly separate response relationships in most cases. Biomass tended to show somewhat less variation in response to light reduction than shoot density, and of the two, may be the prefe

Assigning uncertainties in the inversion of NMR relaxation data.

PubMed

Parker, Robert L; Song, Yi-Qaio

2005-06-01

Recovering the relaxation-time density function (or distribution) from NMR decay records requires inverting a Laplace transform based on noisy data, an ill-posed inverse problem. An important objective in the face of the consequent ambiguity in the solutions is to establish what reliable information is contained in the measurements. To this end we describe how upper and lower bounds on linear functionals of the density function, and ratios of linear functionals, can be calculated using optimization theory. Those bounded quantities cover most of those commonly used in the geophysical NMR, such as porosity, T(2) log-mean, and bound fluid volume fraction, and include averages over any finite interval of the density function itself. In the theory presented statistical considerations enter to account for the presence of significant noise in the signal, but not in a prior characterization of density models. Our characterization of the uncertainties is conservative and informative; it will have wide application in geophysical NMR and elsewhere.

TD-CI simulation of the electronic optical response of molecules in intense fields II: comparison of DFT functionals and EOM-CCSD.

PubMed

Sonk, Jason A; Schlegel, H Bernhard

2011-10-27

Time-dependent configuration interaction (TD-CI) simulations can be used to simulate molecules in intense laser fields. TD-CI calculations use the excitation energies and transition dipoles calculated in the absence of a field. The EOM-CCSD method provides a good estimate of the field-free excited states but is rather expensive. Linear-response time-dependent density functional theory (TD-DFT) is an inexpensive alternative for computing the field-free excitation energies and transition dipoles needed for TD-CI simulations. Linear-response TD-DFT calculations were carried out with standard functionals (B3LYP, BH&HLYP, HSE2PBE (HSE03), BLYP, PBE, PW91, and TPSS) and long-range corrected functionals (LC-ωPBE, ωB97XD, CAM-B3LYP, LC-BLYP, LC-PBE, LC-PW91, and LC-TPSS). These calculations used the 6-31G(d,p) basis set augmented with three sets of diffuse sp functions on each heavy atom. Butadiene was employed as a test case, and 500 excited states were calculated with each functional. Standard functionals yield average excitation energies that are significantly lower than the EOM-CC, while long-range corrected functionals tend to produce average excitation energies slightly higher. Long-range corrected functionals also yield transition dipoles that are somewhat larger than EOM-CC on average. The TD-CI simulations were carried out with a three-cycle Gaussian pulse (ω = 0.06 au, 760 nm) with intensities up to 1.26 × 10(14) W cm(-2) directed along the vector connecting the end carbons. The nonlinear response as indicated by the residual populations of the excited states after the pulse is far too large with standard functionals, primarily because the excitation energies are too low. The LC-ωPBE, LC-PBE, LC-PW91, and LC-TPSS long-range corrected functionals produce responses comparable to EOM-CC.

Acousto-exciton interaction in a gas of 2D indirect dipolar excitons in the presence of disorder

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

Kovalev, V. M.; Chaplik, A. V., E-mail: chaplik@isp.nsc.ru

2016-03-15

A theory for the linear and quadratic responses of a 2D gas of indirect dipolar excitons to an external surface acoustic wave perturbation in the presence of a static random potential is considered. The theory is constructed both for high temperatures, definitely greater than the exciton gas condensation temperature, and at zero temperature by taking into account the Bose–Einstein condensation effects. The particle Green functions, the density–density correlation function, and the quadratic response function are calculated by the “cross” diagram technique. The results obtained are used to calculate the absorption of Rayleigh surface waves and the acoustic exciton gas dragmore » by a Rayleigh wave. The damping of Bogoliubov excitations in an exciton condensate due to theirs scattering by a random potential has also been determined.« less

Use of Subsonic Kernel Function in an Influence-Coefficient Method of Aeroelastic Analysis and some Comparisons with Experiment

NASA Technical Reports Server (NTRS)

Sewall, John L.; Herr, Robert W.; Watkins, Charles E.

1960-01-01

This paper illustrates the development and application of an influence-coefficient method of analysis for calculating the response of a flexible wing in an airstream to an oscillating disturbing force and for treating such aeroelastic instabilities as flutter and divergence. Aerodynamic coefficients are derived on the basis of lifting - surface theory for subsonic compressible flow by use of the method presented in NASA Technical Report R-48. Application of the analysis is made to a uniform cantilever wing- tip tank configuration for which responses to a sinusoidal disturbing force and flutter speeds were measured over a range of subsonic Mach numbers and densities. Calculated responses and flutter speeds based on flexibility influence coefficients measured at nine stations are in good agreement with experiment, provided the aerodynamic load is distributed over the wing so that local centers of pressure very nearly coincide with these nine influence stations. The use of experimental values of bending and torsional structural damping coefficients in the analysis generally improved the agreement between calculated and experimental responses. Some calculations were made to study the effects on density on responses near the flutter conditions, and linear response trends were obtained over a wide range of densities.

Experimental and theoretical (FT-IR, FT-Raman, UV-vis, NMR) spectroscopic analysis and first order hyperpolarizability studies of non-linear optical material: (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one using density functional theory.

PubMed

Kumar, Amit; Deval, Vipin; Tandon, Poonam; Gupta, Archana; Deepak D'silva, E

2014-09-15

A combined experimental and theoretical investigation on FT-IR, FT-Raman, NMR, UV-vis spectra of a chalcone derivative (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one (4N4MSP) has been reported. 4N4MSP has two planar rings connected through conjugated double bond and it provides a necessary configuration to show non-linear optical (NLO) response. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) with B3LYP functional and 6-311++G(d,p) basis set combination. The analysis of the fundamental modes was made with the help of potential energy distribution (PED). Molecular electrostatic potential (MEP) surface was plotted over the geometry primarily for predicting sites and relative reactivities towards electrophilic and nucleophilic attack. The delocalization of electron density of various constituents of the molecule has been discussed with the aid of NBO analysis. The electronic properties, such as excitation energies, oscillator strength, wavelengths, HOMO and LUMO energies, were calculated by time-dependent density functional theory (TD-DFT) and the results complement the experimental findings. The recorded and calculated 1H chemical shifts in gas phase and MeOD solution are gathered for reliable calculations of magnetic properties. Thermodynamic properties like heat capacity (C°p,m), entropy (S°m), enthalpy (H°m) have been calculated for the molecule at the different temperatures. Based on the finite-field approach, the non-linear optical (NLO) parameters such as dipole moment, mean polarizability, anisotropy of polarizability and first order hyperpolarizability of 4N4MSP molecule are calculated. The predicted first hyperpolarizability shows that the molecule has a reasonably good nonlinear optical (NLO) behavior. Copyright © 2014 Elsevier B.V. All rights reserved.

Global excitation of wave phenomena in a dissipative multiconstituent medium. III - Response characteristics for different sources in the earth's thermosphere

NASA Technical Reports Server (NTRS)

Mayr, H. G.; Harris, I.; Varosi, F.; Herrero, F. A.

1987-01-01

A linear trasnfer function model of the earth's thermosphere which includes the electric field momentum source is used to study the differences in the response characteristics for Joule heating and momentum coupling in the thermosphere. It is found that, for Joule/particle heating, the temperature and density perturbations contain a relatively large trapped component which has the property of a low-pass filter, with slow decay after the source is turned off. The decay time is sensitive to the altitude of energy deposition and is significantly reduced as the source peak moves from 125 to 150 km. For electric field momentum coupling, the trapped components in the temperature and density perturbations are relatively small. In the curl field of the velocity, however, the trapped component dominates, but compared with the temperature and density its decay time is much shorter. Outside the source region the form of excitation is of secondary importance for the generation of the various propagating gravity wave modes.

Local existence of solutions to the Euler-Poisson system, including densities without compact support

NASA Astrophysics Data System (ADS)

Brauer, Uwe; Karp, Lavi

2018-01-01

Local existence and well posedness for a class of solutions for the Euler Poisson system is shown. These solutions have a density ρ which either falls off at infinity or has compact support. The solutions have finite mass, finite energy functional and include the static spherical solutions for γ = 6/5. The result is achieved by using weighted Sobolev spaces of fractional order and a new non-linear estimate which allows to estimate the physical density by the regularised non-linear matter variable. Gamblin also has studied this setting but using very different functional spaces. However we believe that the functional setting we use is more appropriate to describe a physical isolated body and more suitable to study the Newtonian limit.

Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules.

PubMed

Cao, Yixiang; Hughes, Thomas; Giesen, Dave; Halls, Mathew D; Goldberg, Alexander; Vadicherla, Tati Reddy; Sastry, Madhavi; Patel, Bhargav; Sherman, Woody; Weisman, Andrew L; Friesner, Richard A

2016-06-15

We have developed and implemented pseudospectral time-dependent density-functional theory (TDDFT) in the quantum mechanics package Jaguar to calculate restricted singlet and restricted triplet, as well as unrestricted excitation energies with either full linear response (FLR) or the Tamm-Dancoff approximation (TDA) with the pseudospectral length scales, pseudospectral atomic corrections, and pseudospectral multigrid strategy included in the implementations to improve the chemical accuracy and to speed the pseudospectral calculations. The calculations based on pseudospectral time-dependent density-functional theory with full linear response (PS-FLR-TDDFT) and within the Tamm-Dancoff approximation (PS-TDA-TDDFT) for G2 set molecules using B3LYP/6-31G*(*) show mean and maximum absolute deviations of 0.0015 eV and 0.0081 eV, 0.0007 eV and 0.0064 eV, 0.0004 eV and 0.0022 eV for restricted singlet excitation energies, restricted triplet excitation energies, and unrestricted excitation energies, respectively; compared with the results calculated from the conventional spectral method. The application of PS-FLR-TDDFT to OLED molecules and organic dyes, as well as the comparisons for results calculated from PS-FLR-TDDFT and best estimations demonstrate that the accuracy of both PS-FLR-TDDFT and PS-TDA-TDDFT. Calculations for a set of medium-sized molecules, including Cn fullerenes and nanotubes, using the B3LYP functional and 6-31G(**) basis set show PS-TDA-TDDFT provides 19- to 34-fold speedups for Cn fullerenes with 450-1470 basis functions, 11- to 32-fold speedups for nanotubes with 660-3180 basis functions, and 9- to 16-fold speedups for organic molecules with 540-1340 basis functions compared to fully analytic calculations without sacrificing chemical accuracy. The calculations on a set of larger molecules, including the antibiotic drug Ramoplanin, the 46-residue crambin protein, fullerenes up to C540 and nanotubes up to 14×(6,6), using the B3LYP functional and 6-31G(**) basis set with up to 8100 basis functions show that PS-FLR-TDDFT CPU time scales as N(2.05) with the number of basis functions. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Higher-order finite-difference formulation of periodic Orbital-free Density Functional Theory

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

Ghosh, Swarnava; Suryanarayana, Phanish, E-mail: phanish.suryanarayana@ce.gatech.edu

2016-02-15

We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we develop a generalized framework for performing OF-DFT simulations with different variants of the electronic kinetic energy. In particular, we propose a self-consistent field (SCF) type fixed-point method for calculations involving linear-response kinetic energy functionals. In this framework, evaluation of both the electronic ground-state and forces on the nuclei are amenable to computations that scale linearly with the number of atoms. We develop a parallel implementation of this formulation using the finite-difference discretization.more » We demonstrate that higher-order finite-differences can achieve relatively large convergence rates with respect to mesh-size in both the energies and forces. Additionally, we establish that the fixed-point iteration converges rapidly, and that it can be further accelerated using extrapolation techniques like Anderson's mixing. We validate the accuracy of the results by comparing the energies and forces with plane-wave methods for selected examples, including the vacancy formation energy in Aluminum. Overall, the suitability of the proposed formulation for scalable high performance computing makes it an attractive choice for large-scale OF-DFT calculations consisting of thousands of atoms.« less

An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

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

Goings, Joshua J.; Li, Xiaosong, E-mail: xsli@uw.edu

2016-06-21

One of the challenges of interpreting electronic circular dichroism (ECD) band spectra is that different states may have different rotatory strength signs, determined by their absolute configuration. If the states are closely spaced and opposite in sign, observed transitions may be washed out by nearby states, unlike absorption spectra where transitions are always positive additive. To accurately compute ECD bands, it is necessary to compute a large number of excited states, which may be prohibitively costly if one uses the linear-response time-dependent density functional theory (TDDFT) framework. Here we implement a real-time, atomic-orbital based TDDFT method for computing the entiremore » ECD spectrum simultaneously. The method is advantageous for large systems with a high density of states. In contrast to previous implementations based on real-space grids, the method is variational, independent of nuclear orientation, and does not rely on pseudopotential approximations, making it suitable for computation of chiroptical properties well into the X-ray regime.« less

Computation of indirect nuclear spin-spin couplings with reduced complexity in pure and hybrid density functional approximations.

PubMed

Luenser, Arne; Kussmann, Jörg; Ochsenfeld, Christian

2016-09-28

We present a (sub)linear-scaling algorithm to determine indirect nuclear spin-spin coupling constants at the Hartree-Fock and Kohn-Sham density functional levels of theory. Employing efficient integral algorithms and sparse algebra routines, an overall (sub)linear scaling behavior can be obtained for systems with a non-vanishing HOMO-LUMO gap. Calculations on systems with over 1000 atoms and 20 000 basis functions illustrate the performance and accuracy of our reference implementation. Specifically, we demonstrate that linear algebra dominates the runtime of conventional algorithms for 10 000 basis functions and above. Attainable speedups of our method exceed 6 × in total runtime and 10 × in the linear algebra steps for the tested systems. Furthermore, a convergence study of spin-spin couplings of an aminopyrazole peptide upon inclusion of the water environment is presented: using the new method it is shown that large solvent spheres are necessary to converge spin-spin coupling values.

On the Relation Between Soft Electron Precipitations in the Cusp Region and Solar Wind Coupling Functions

NASA Astrophysics Data System (ADS)

Dang, Tong; Zhang, Binzheng; Wiltberge, Michael; Wang, Wenbin; Varney, Roger; Dou, Xiankang; Wan, Weixing; Lei, Jiuhou

2018-01-01

In this study, the correlations between the fluxes of precipitating soft electrons in the cusp region and solar wind coupling functions are investigated utilizing the Lyon-Fedder-Mobarry global magnetosphere model simulations. We conduct two simulation runs during periods from 20 March 2008 to 16 April 2008 and from 15 to 24 December 2014, which are referred as "Equinox Case" and "Solstice Case," respectively. The simulation results of Equinox Case show that the plasma number density in the high-latitude cusp region scales well with the solar wind number density (ncusp/nsw=0.78), which agrees well with the statistical results from the Polar spacecraft measurements. For the Solstice Case, the plasma number density of high-latitude cusp in both hemispheres increases approximately linearly with upstream solar wind number density with prominent hemispheric asymmetry. Due to the dipole tilt effect, the average number density ratio ncusp/nsw in the Southern (summer) Hemisphere is nearly 3 times that in the Northern (winter) Hemisphere. In addition to the solar wind number density, 20 solar wind coupling functions are tested for the linear correlation with the fluxes of precipitating cusp soft electrons. The statistical results indicate that the solar wind dynamic pressure p exhibits the highest linear correlation with the cusp electron fluxes for both equinox and solstice conditions, with correlation coefficients greater than 0.75. The linear regression relations for equinox and solstice cases may provide an empirical calculation for the fluxes of cusp soft electron precipitation based on the upstream solar wind driving conditions.

Dielectric function and plasmons in graphene: A self-consistent-field calculation within a Markovian master equation formalism

DOE PAGES

Karimi, F.; Davoody, A. H.; Knezevic, I.

2016-05-12

We introduce a method for calculating the dielectric function of nanostructures with an arbitrary band dispersion and Bloch wave functions. The linear response of a dissipative electronic system to an external electromagnetic field is calculated by a self-consistent-field approach within a Markovian master equation formalism (SCF-MMEF) coupled with full-wave electromagnetic equations. The SCF-MMEF accurately accounts for several concurrent scattering mechanisms. The method captures interband electron-hole-pair generation, as well as the interband and intraband electron scattering with phonons and impurities. We employ the SCF-MMEF to calculate the dielectric function, complex conductivity, and loss function for supported graphene. From the loss-function maximum,more » we obtain plasmon dispersion and propagation length for different substrate types [nonpolar diamondlike carbon (DLC) and polar SiO 2 and hBN], impurity densities, carrier densities, and temperatures. Plasmons on the two polar substrates are suppressed below the highest surface phonon energy, while the spectrum is broad on the nonpolar DLC. Plasmon propagation lengths are comparable on polar and nonpolar substrates and are on the order of tens of nanometers, considerably shorter than previously reported. As a result, they improve with fewer impurities, at lower temperatures, and at higher carrier densities.« less

Electron dynamics inside a vacuum tube diode through linear differential equations

NASA Astrophysics Data System (ADS)

González, Gabriel; Orozco, Fco. Javier González; Orozco

2014-04-01

In this paper we analyze the motion of charged particles in a vacuum tube diode by solving linear differential equations. Our analysis is based on expressing the volume charge density as a function of the current density and coordinates only, i.e. ρ=ρ(J,z), while in the usual scheme the volume charge density is expressed as a function of the current density and electrostatic potential, i.e. ρ=ρ(J,V). We show that, in the case of slow varying charge density, the space-charge-limited current is reduced up to 50%. Our approach gives the well-known behavior of the classical current density proportional to the three-halves power of the bias potential and inversely proportional to the square of the gap distance between electrodes, and does not require the solution of the nonlinear differential equation normally associated with the Child-Langmuir formulation.

Sum rules for the uniform-background model of an atomic-sharp metal corner

NASA Astrophysics Data System (ADS)

Streitenberger, P.

1994-04-01

Analytical results are derived for the electrostatic potential of an atomic-sharp 90° metal corner in the uniform-background model. The electrostatic potential at a free jellium edge and the jellium corner, respectively, is determined exactly in terms of the energy per electron of the uniform electron gas integrated over the background density. The surface energy, the edge formation energy and the derivative of the corner formation energy with respect to the background density are given as integrals over the electrostatic potential. The present approach represents a novel approach to such sum rules, inclusive of the Budd-Vannimenus sum rules for a free jellium surface, based on general properties of linear response functions.

Microwave moisture sensing through use of a piecewise density-independent function

USDA-ARS?s Scientific Manuscript database

Microwave moisture sensing provides a means to determine nondestructively the amount of water in materials. This is accomplished through the correlation of dielectric properties with moisture in the material. In this study, linear relationships between a density-independent function of the dielectri...

First-principles simulations of doping-dependent mesoscale screening of adatoms in graphene

NASA Astrophysics Data System (ADS)

Mostofi, Arash; Corsetti, Fabiano; Wong, Dillon; Crommie, Michael; Lischner, Johannes

Adsorbed atoms and molecules play an important role in controlling and tuning the functional properties of 2D materials. Understanding and predicting this phenomenon from theory is challenging because of the need to capture both the local chemistry of the adsorbate-substrate interaction and its complex interplay with the long-range screening response of the substrate. To address this challenge, we have developed a first-principles multi-scale approach that combines linear-scaling density-functional theory, continuum screening theory and large-scale tight-binding simulations. Focussing on the case of a calcium adatom on graphene, we draw comparison between the effect of (i) non-linearity, (ii) intraband and interband transitions, and (iii) the exchange-correlation potential, thus providing insight into the relative importance of these different factors on the screening response. We also determine the charge transfer from the adatom to the graphene substrate (the key parameter used in continuum screening models), showing it to be significantly larger than previous estimates. AM and FC acknowledge support of the EPSRC under Grant EP/J015059/1, and JL under Grant EP/N005244/1.

The social evaluation of faces: a meta-analysis of functional neuroimaging studies

PubMed Central

Mende-Siedlecki, Peter; Said, Christopher P.

2013-01-01

Neuroscience research on the social evaluation of faces has accumulated over the last decade, yielding divergent results. We used a meta-analytic technique, multi-level kernel density analysis (MKDA), to analyze 29 neuroimaging studies on face evaluation. Across negative face evaluations, we observed the most consistent activations in bilateral amygdala. Across positive face evaluations, we observed the most consistent activations in medial prefrontal cortex, pregenual anterior cingulate cortex (pgACC), medial orbitofrontal cortex (mOFC), left caudate and nucleus accumbens (NAcc). Based on additional analyses comparing linear and non-linear responses, we propose a ventral/dorsal dissociation within the amygdala, wherein separate populations of neurons code for face valence and intensity, respectively. Finally, we argue that some of the differences between studies are attributable to differences in the typicality of face stimuli. Specifically, extremely attractive faces are more likely to elicit responses in NAcc/caudate and mOFC. PMID:22287188

The electromigration force in metallic bulk

NASA Astrophysics Data System (ADS)

Lodder, A.; Dekker, J. P.

1998-01-01

The voltage induced driving force on a migrating atom in a metallic system is discussed in the perspective of the Hellmann-Feynman force concept, local screening concepts and the linear-response approach. Since the force operator is well defined in quantum mechanics it appears to be only confusing to refer to the Hellmann-Feynman theorem in the context of electromigration. Local screening concepts are shown to be mainly of historical value. The physics involved is completely represented in ab initio local density treatments of dilute alloys and the implementation does not require additional precautions about screening, being typical for jellium treatments. The linear-response approach is shown to be a reliable guide in deciding about the two contributions to the driving force, the direct force and the wind force. Results are given for the wind valence for electromigration in a number of FCC and BCC metals, calculated using an ab initio KKR-Green's function description of a dilute alloy.

Testing the dose-response specification in epidemiology: public health and policy consequences for lead.

PubMed

Rothenberg, Stephen J; Rothenberg, Jesse C

2005-09-01

Statistical evaluation of the dose-response function in lead epidemiology is rarely attempted. Economic evaluation of health benefits of lead reduction usually assumes a linear dose-response function, regardless of the outcome measure used. We reanalyzed a previously published study, an international pooled data set combining data from seven prospective lead studies examining contemporaneous blood lead effect on IQ (intelligence quotient) of 7-year-old children (n = 1,333). We constructed alternative linear multiple regression models with linear blood lead terms (linear-linear dose response) and natural-log-transformed blood lead terms (log-linear dose response). We tested the two lead specifications for nonlinearity in the models, compared the two lead specifications for significantly better fit to the data, and examined the effects of possible residual confounding on the functional form of the dose-response relationship. We found that a log-linear lead-IQ relationship was a significantly better fit than was a linear-linear relationship for IQ (p = 0.009), with little evidence of residual confounding of included model variables. We substituted the log-linear lead-IQ effect in a previously published health benefits model and found that the economic savings due to U.S. population lead decrease between 1976 and 1999 (from 17.1 microg/dL to 2.0 microg/dL) was 2.2 times (319 billion dollars) that calculated using a linear-linear dose-response function (149 billion dollars). The Centers for Disease Control and Prevention action limit of 10 microg/dL for children fails to protect against most damage and economic cost attributable to lead exposure.

Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions

PubMed Central

Mester, Dávid

2017-01-01

A reduced-cost density fitting (DF) linear-response second-order coupled-cluster (CC2) method has been developed for the evaluation of excitation energies. The method is based on the simultaneous truncation of the molecular orbital (MO) basis and the auxiliary basis set used for the DF approximation. For the reduction of the size of the MO basis, state-specific natural orbitals (NOs) are constructed for each excited state using the average of the second-order Møller–Plesset (MP2) and the corresponding configuration interaction singles with perturbative doubles [CIS(D)] density matrices. After removing the NOs of low occupation number, natural auxiliary functions (NAFs) are constructed [M. Kállay, J. Chem. Phys. 141, 244113 (2014)], and the NAF basis is also truncated. Our results show that, for a triple-zeta basis set, about 60% of the virtual MOs can be dropped, while the size of the fitting basis can be reduced by a factor of five. This results in a dramatic reduction of the computational costs of the solution of the CC2 equations, which are in our approach about as expensive as the evaluation of the MP2 and CIS(D) density matrices. All in all, an average speedup of more than an order of magnitude can be achieved at the expense of a mean absolute error of 0.02 eV in the calculated excitation energies compared to the canonical CC2 results. Our benchmark calculations demonstrate that the new approach enables the efficient computation of CC2 excitation energies for excited states of all types of medium-sized molecules composed of up to 100 atoms with triple-zeta quality basis sets. PMID:28527453

Response statistics of rotating shaft with non-linear elastic restoring forces by path integration

NASA Astrophysics Data System (ADS)

Gaidai, Oleg; Naess, Arvid; Dimentberg, Michael

2017-07-01

Extreme statistics of random vibrations is studied for a Jeffcott rotor under uniaxial white noise excitation. Restoring force is modelled as elastic non-linear; comparison is done with linearized restoring force to see the force non-linearity effect on the response statistics. While for the linear model analytical solutions and stability conditions are available, it is not generally the case for non-linear system except for some special cases. The statistics of non-linear case is studied by applying path integration (PI) method, which is based on the Markov property of the coupled dynamic system. The Jeffcott rotor response statistics can be obtained by solving the Fokker-Planck (FP) equation of the 4D dynamic system. An efficient implementation of PI algorithm is applied, namely fast Fourier transform (FFT) is used to simulate dynamic system additive noise. The latter allows significantly reduce computational time, compared to the classical PI. Excitation is modelled as Gaussian white noise, however any kind distributed white noise can be implemented with the same PI technique. Also multidirectional Markov noise can be modelled with PI in the same way as unidirectional. PI is accelerated by using Monte Carlo (MC) estimated joint probability density function (PDF) as initial input. Symmetry of dynamic system was utilized to afford higher mesh resolution. Both internal (rotating) and external damping are included in mechanical model of the rotor. The main advantage of using PI rather than MC is that PI offers high accuracy in the probability distribution tail. The latter is of critical importance for e.g. extreme value statistics, system reliability, and first passage probability.

Canonical-ensemble extended Lagrangian Born-Oppenheimer molecular dynamics for the linear scaling density functional theory.

PubMed

Hirakawa, Teruo; Suzuki, Teppei; Bowler, David R; Miyazaki, Tsuyoshi

2017-10-11

We discuss the development and implementation of a constant temperature (NVT) molecular dynamics scheme that combines the Nosé-Hoover chain thermostat with the extended Lagrangian Born-Oppenheimer molecular dynamics (BOMD) scheme, using a linear scaling density functional theory (DFT) approach. An integration scheme for this canonical-ensemble extended Lagrangian BOMD is developed and discussed in the context of the Liouville operator formulation. Linear scaling DFT canonical-ensemble extended Lagrangian BOMD simulations are tested on bulk silicon and silicon carbide systems to evaluate our integration scheme. The results show that the conserved quantity remains stable with no systematic drift even in the presence of the thermostat.

Open-Ended Recursive Approach for the Calculation of Multiphoton Absorption Matrix Elements

PubMed Central

2015-01-01

We present an implementation of single residues for response functions to arbitrary order using a recursive approach. Explicit expressions in terms of density-matrix-based response theory for the single residues of the linear, quadratic, cubic, and quartic response functions are also presented. These residues correspond to one-, two-, three- and four-photon transition matrix elements. The newly developed code is used to calculate the one-, two-, three- and four-photon absorption cross sections of para-nitroaniline and para-nitroaminostilbene, making this the first treatment of four-photon absorption in the framework of response theory. We find that the calculated multiphoton absorption cross sections are not very sensitive to the size of the basis set as long as a reasonably large basis set with diffuse functions is used. The choice of exchange–correlation functional, however, significantly affects the calculated cross sections of both charge-transfer transitions and other transitions, in particular, for the larger para-nitroaminostilbene molecule. We therefore recommend the use of a range-separated exchange–correlation functional in combination with the augmented correlation-consistent double-ζ basis set aug-cc-pVDZ for the calculation of multiphoton absorption properties. PMID:25821415

A density functional theory study of the correlation between analyte basicity, ZnPc adsorption strength, and sensor response.

PubMed

Tran, N L; Bohrer, F I; Trogler, W C; Kummel, A C

2009-05-28

Density functional theory (DFT) simulations were used to determine the binding strength of 12 electron-donating analytes to the zinc metal center of a zinc phthalocyanine molecule (ZnPc monomer). The analyte binding strengths were compared to the analytes' enthalpies of complex formation with boron trifluoride (BF(3)), which is a direct measure of their electron donating ability or Lewis basicity. With the exception of the most basic analyte investigated, the ZnPc binding energies were found to correlate linearly with analyte basicities. Based on natural population analysis calculations, analyte complexation to the Zn metal of the ZnPc monomer resulted in limited charge transfer from the analyte to the ZnPc molecule, which increased with analyte-ZnPc binding energy. The experimental analyte sensitivities from chemiresistor ZnPc sensor data were proportional to an exponential of the binding energies from DFT calculations consistent with sensitivity being proportional to analyte coverage and binding strength. The good correlation observed suggests DFT is a reliable method for the prediction of chemiresistor metallophthalocyanine binding strengths and response sensitivities.

Response of the Shockley surface state on Cu(111) to an external electrical field: A density-functional theory study

NASA Astrophysics Data System (ADS)

Berland, Kristian; Hyldgaard, Per; Einstein, T. L.

2011-03-01

We study the response of the Cu(111) Shockley surface state to an external electrical field E by combining a density-functional theory calculation for a finite slab geometry with an analysis of the Kohn-Sham wavefunctions to obtain a well-converged characterization. We find that the surface state displays isotropic dispersion, quadratic until the Fermi wave vector but with a significant quartic contribution beyond. We find that the shift in band minimum and effective mass depend linearly on E. Most change in electrostatic potential profile, and charge transfer occurs outside the outermost copper atoms, and most of the screening is due to bulk electrons. Our analysis is facilitated by a method used to decouple the Kohn-Sham states due to the finite slab geometry, using a rotation in Hilbert space. We discuss applications to tuning the Fermi wavelength and so the many patterns attributed to metallic surface states. Supported by (KB and PH) Swedish Vetenskapsrådet VR 621-2008-4346 and (TLE) NSF CHE 07-50334 & UMD MRSEC DMR 05-20471.

Phase space explorations in time dependent density functional theory

NASA Astrophysics Data System (ADS)

Rajam, Aruna K.

Time dependent density functional theory (TDDFT) is one of the useful tools for the study of the dynamic behavior of correlated electronic systems under the influence of external potentials. The success of this formally exact theory practically relies on approximations for the exchange-correlation potential which is a complicated functional of the co-ordinate density, non-local in space and time. Adiabatic approximations (such as ALDA), which are local in time, are most commonly used in the increasing applications of the field. Going beyond ALDA, has been proved difficult leading to mathematical inconsistencies. We explore the regions where the theory faces challenges, and try to answer some of them via the insights from two electron model systems. In this thesis work we propose a phase-space extension of the TDDFT. We want to answer the challenges the theory is facing currently by exploring the one-body phase-space. We give a general introduction to this theory and its mathematical background in the first chapter. In second chapter, we carryout a detailed study of instantaneous phase-space densities and argue that the functionals of distributions can be a better alternative to the nonlocality issue of the exchange-correlation potentials. For this we study in detail the interacting and the non-interacting phase-space distributions for Hookes atom model. The applicability of ALDA-based TDDFT for the dynamics in strongfields can become severely problematic due to the failure of single-Slater determinant picture.. In the third chapter, we analyze how the phase-space distributions can shine some light into this problem. We do a comparative study of Kohn-Sham and interacting phase-space and momentum distributions for single ionization and double ionization systems. Using a simple model of two-electron systems, we have showed that the momentum distribution computed directly from the exact KS system contains spurious oscillations: a non-classical description of the essentially classical two-electron dynamics. In Time dependent density matrix functional theory (TDDMFT), the evolution scheme of the 1RDM (first order reduced density matrix) contains second-order reduced density matrix (2RDM), which has to be expressed in terms of 1RDMs. Any non-correlated approximations (Hartree-Fock) for 2RDM would fail to capture the natural occupations of the system. In our fourth chapter, we show that by applying the quasi-classical and semi-classical approximations one can capture the natural occupations of the excited systems. We study a time-dependent Moshinsky atom model for this. The fifth chapter contains a comparative work on the existing non-local exchange-correlation kernels that are based on current density response frame work and the co-moving frame work. We show that the two approaches though coinciding with each other in linear response regime, actually turn out to be different in non-linear regime.

Analytic reconstruction of magnetic resonance imaging signal obtained from a periodic encoding field.

PubMed

Rybicki, F J; Hrovat, M I; Patz, S

2000-09-01

We have proposed a two-dimensional PERiodic-Linear (PERL) magnetic encoding field geometry B(x,y) = g(y)y cos(q(x)x) and a magnetic resonance imaging pulse sequence which incorporates two fields to image a two-dimensional spin density: a standard linear gradient in the x dimension, and the PERL field. Because of its periodicity, the PERL field produces a signal where the phase of the two dimensions is functionally different. The x dimension is encoded linearly, but the y dimension appears as the argument of a sinusoidal phase term. Thus, the time-domain signal and image spin density are not related by a two-dimensional Fourier transform. They are related by a one-dimensional Fourier transform in the x dimension and a new Bessel function integral transform (the PERL transform) in the y dimension. The inverse of the PERL transform provides a reconstruction algorithm for the y dimension of the spin density from the signal space. To date, the inverse transform has been computed numerically by a Bessel function expansion over its basis functions. This numerical solution used a finite sum to approximate an infinite summation and thus introduced a truncation error. This work analytically determines the basis functions for the PERL transform and incorporates them into the reconstruction algorithm. The improved algorithm is demonstrated by (1) direct comparison between the numerically and analytically computed basis functions, and (2) reconstruction of a known spin density. The new solution for the basis functions also lends proof of the system function for the PERL transform under specific conditions.

Non-linear dynamic characteristics and optimal control of giant magnetostrictive film subjected to in-plane stochastic excitation

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

Zhu, Z. W., E-mail: zhuzhiwen@tju.edu.cn; Tianjin Key Laboratory of Non-linear Dynamics and Chaos Control, 300072, Tianjin; Zhang, W. D., E-mail: zhangwenditju@126.com

2014-03-15

The non-linear dynamic characteristics and optimal control of a giant magnetostrictive film (GMF) subjected to in-plane stochastic excitation were studied. Non-linear differential items were introduced to interpret the hysteretic phenomena of the GMF, and the non-linear dynamic model of the GMF subjected to in-plane stochastic excitation was developed. The stochastic stability was analysed, and the probability density function was obtained. The condition of stochastic Hopf bifurcation and noise-induced chaotic response were determined, and the fractal boundary of the system's safe basin was provided. The reliability function was solved from the backward Kolmogorov equation, and an optimal control strategy was proposedmore » in the stochastic dynamic programming method. Numerical simulation shows that the system stability varies with the parameters, and stochastic Hopf bifurcation and chaos appear in the process; the area of the safe basin decreases when the noise intensifies, and the boundary of the safe basin becomes fractal; the system reliability improved through stochastic optimal control. Finally, the theoretical and numerical results were proved by experiments. The results are helpful in the engineering applications of GMF.« less

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.

Stochastic sediment property inversion in Shallow Water 06.

PubMed

Michalopoulou, Zoi-Heleni

2017-11-01

Received time-series at a short distance from the source allow the identification of distinct paths; four of these are direct, surface and bottom reflections, and sediment reflection. In this work, a Gibbs sampling method is used for the estimation of the arrival times of these paths and the corresponding probability density functions. The arrival times for the first three paths are then employed along with linearization for the estimation of source range and depth, water column depth, and sound speed in the water. Propagating densities of arrival times through the linearized inverse problem, densities are also obtained for the above parameters, providing maximum a posteriori estimates. These estimates are employed to calculate densities and point estimates of sediment sound speed and thickness using a non-linear, grid-based model. Density computation is an important aspect of this work, because those densities express the uncertainty in the inversion for sediment properties.

Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory.

PubMed

Zhang, Yu; Mukamel, Shaul; Khalil, Munira; Govind, Niranjan

2015-12-08

Valence-to-core (VtC) X-ray emission spectroscopy (XES) has emerged as a powerful technique for the structural characterization of complex organometallic compounds in realistic environments. Since the spectrum represents electronic transitions from the ligand molecular orbitals to the core holes of the metal centers, the approach is more chemically sensitive to the metal-ligand bonding character compared with conventional X-ray absorption techniques. In this paper we study how linear-response time-dependent density functional theory (LR-TDDFT) can be harnessed to simulate K-edge VtC X-ray emission spectra reliably. LR-TDDFT allows one to go beyond the single-particle picture that has been extensively used to simulate VtC-XES. We consider seven low- and high-spin model complexes involving chromium, manganese, and iron transition metal centers. Our results are in good agreement with experiment.

Forward and inverse functional variations in rotationally inelastic scattering

NASA Astrophysics Data System (ADS)

Guzman, Robert; Rabitz, Herschel

1986-09-01

This paper considers the response of various rotational energy transfer processes to functional variations about an assumed model intermolecular potential. Attention is focused on the scattering of an atom and a linear rigid rotor. The collision dynamics are approximated by employing both the infinite order sudden (IOS) and exponential distorted wave (EDW) methods to describe Ar-N2 and He-H2, respectively. The following cross sections are considered: state-to-state differential and integral, final state summed differential and integral, and effective diffusion and viscosity cross sections. Attention is first given to the forward sensitivity densities δ0/δV(R,r) where 0 denotes any of the aforementioned cross sections, R is the intermolecular distance, and r is the internal coordinates. These forward sensitivity densities (functional derivatives) offer a quantitative measure of the importance of different regions of the potential surface to a chosen cross section. Via knowledge of the forward sensitivities and a particular variation δV(R,r) the concomitant response δ0 is generated. It was found that locally a variation in the potential can give rise to a large response in the cross sections as measured by these forward densities. In contrast, a unit percent change in the overall potential produced a 1%-10% change in the cross sections studied indicating that the large + and - responses to local variations tend to cancel. In addition, inverse sensitivity densities δV(R,r)/δ0 are obtained. These inverse densities are of interest since they are the exact solution to the infinitesimal inverse scattering problem. Although the inverse sensitivity densities do not in themselves form an inversion algorithm, they do offer a quantitative measure of the importance of performing particular measurements for the ultimate purpose of inversion. Using a set of state-to-state integral cross sections we found that the resultant responses from the infinitesimal inversion were typically small such that ‖δV(R,r)‖≪‖V(R,r)‖. From the viewpoint of an actual inversion, these results indicate that only through an extensive effort will significant knowledge of the potential be gained from the cross sections. All of these calculations serve to illustrate the methodology, and other observables as well as dynamical schemes could be explored as desired.

Effect of initial strain and material nonlinearity on the nonlinear static and dynamic response of graphene sheets

NASA Astrophysics Data System (ADS)

Singh, Sandeep; Patel, B. P.

2018-06-01

Computationally efficient multiscale modelling based on Cauchy-Born rule in conjunction with finite element method is employed to study static and dynamic characteristics of graphene sheets, with/without considering initial strain, involving Green-Lagrange geometric and material nonlinearities. The strain energy density function at continuum level is established by coupling the deformation at continuum level to that at atomic level through Cauchy-Born rule. The atomic interactions between carbon atoms are modelled through Tersoff-Brenner potential. The governing equation of motion obtained using Hamilton's principle is solved through standard Newton-Raphson method for nonlinear static response and Newmark's time integration technique to obtain nonlinear transient response characteristics. Effect of initial strain on the linear free vibration frequencies, nonlinear static and dynamic response characteristics is investigated in detail. The present multiscale modelling based results are found to be in good agreement with those obtained through molecular mechanics simulation. Two different types of boundary constraints generally used in MM simulation are explored in detail and few interesting findings are brought out. The effect of initial strain is found to be greater in linear response when compared to that in nonlinear response.

Structural, electronic, mechanical, and dynamical properties of graphene oxides: A first principles study

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

Dabhi, Shweta D.; Gupta, Sanjay D.; Jha, Prafulla K., E-mail: prafullaj@yahoo.com

We report the results of a theoretical study on the structural, electronic, mechanical, and vibrational properties of some graphene oxide models (GDO, a-GMO, z-GMO, ep-GMO and mix-GMO) at ambient pressure. The calculations are based on the ab-initio plane-wave pseudo potential density functional theory, within the generalized gradient approximations for the exchange and correlation functional. The calculated values of lattice parameters, bulk modulus, and its first order pressure derivative are in good agreement with other reports. A linear response approach to the density functional theory is used to derive the phonon frequencies. We discuss the contribution of the phonons in themore » dynamical stability of graphene oxides and detailed analysis of zone centre phonon modes in all the above mentioned models. Our study demonstrates a wide range of energy gap available in the considered models of graphene oxide and hence the possibility of their use in nanodevices.« less

Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set

NASA Astrophysics Data System (ADS)

Pemmaraju, C. D.; Vila, F. D.; Kas, J. J.; Sato, S. A.; Rehr, J. J.; Yabana, K.; Prendergast, David

2018-05-01

The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the velocity-gauge RT-TDDFT equations for electron dynamics within a linear combination of atomic orbitals (LCAO) basis set framework. Numerical results obtained from our LCAO implementation, for the electronic response of periodic systems to both weak and intense laser fields, are compared to those obtained from established real-space grid and Full-Potential Linearized Augmented Planewave approaches. Potential applications of the LCAO based scheme in the context of extreme ultra-violet and soft X-ray spectroscopies involving core-electronic excitations are discussed.

Nonlinear Dynamics of the Cosmic Neutrino Background

NASA Astrophysics Data System (ADS)

Inman, Derek

At least two of the three neutrino species are known to be massive, but their exact masses are currently unknown. Cosmic neutrinos decoupled from the rest of the primordial plasma early on when the Universe was over a billion times hotter than it is today. These relic particles, which have cooled and are now non-relativistic, constitute the Cosmic Neutrino Background and permeate the Universe. While they are not observable directly, their presence can be inferred by measuring the suppression of the matter power spectrum. This suppression is a linear effect caused by the large thermal velocities of neutrinos, which prevent them from collapsing gravitationally on small scales. Unfortunately, it is difficult to measure because of degeneracies with other cosmological parameters and biases arising from the fact that we typically observe point-like galaxies rather than a continous matter field. It is therefore important to look for new effects beyond linear suppression that may be more sensitive to neutrinos. This thesis contributes to the understanding of the nonlinear dynamics of the cosmological neutrino background in the following ways: (i) the development of a new injection scheme for neutrinos in cosmological N-body simulations which circumvents many issues associated with simulating neutrinos at large redshifts, (ii) the numerical study of the relative velocity field between cold dark matter and neutrinos including its reconstruction from density fields, (iii) the theoretical description of neutrinos as a dispersive fluid and its use in modelling the nonlinear evolution of the neutrino density power spectrum, (iv) the derivation of the dipole correlation function using linear response which allows for the Fermi-Dirac velocity distribution to be properly included, and (v) the numerical study and detection of the dipole correlation function in the TianNu simulation. In totality, this thesis is a comprehensive study of neutrino density and velocity fields that may lead to a new technique for constraining neutrino properties via the dipole correlation function.

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.

AB INITIO STUDY OF PHONON DISPERSION AND ELASTIC PROPERTIES OF L12 INTERMETALLICS Ti3Al AND Y3Al

NASA Astrophysics Data System (ADS)

Arikan, N.; Ersen, M.; Ocak, H. Y.; Iyigör, A.; Candan, A.; UǦUR, Ş.; UǦUR, G.; Khenata, R.; Varshney, D.

2013-12-01

In this paper, the structural, elastic and phonon properties of Ti3Al and Y3Al in L12(Cu3Al) phase are studied by performing first-principles calculations within the generalized gradient approximation. The calculated lattice constants, static bulk moduli, first-order pressure derivative of bulk moduli and elastic constants for both compounds are reported. The phonon dispersion curves along several high-symmetry lines at the Brillouin zone, together with the corresponding phonon density of states, are determined using the first-principles linear-response approach of the density functional perturbation theory. Temperature variations of specific heat in the range of 0-500 K are obtained using the quasi-harmonic model.

Back in the saddle: large-deviation statistics of the cosmic log-density field

NASA Astrophysics Data System (ADS)

Uhlemann, C.; Codis, S.; Pichon, C.; Bernardeau, F.; Reimberg, P.

2016-08-01

We present a first principle approach to obtain analytical predictions for spherically averaged cosmic densities in the mildly non-linear regime that go well beyond what is usually achieved by standard perturbation theory. A large deviation principle allows us to compute the leading order cumulants of average densities in concentric cells. In this symmetry, the spherical collapse model leads to cumulant generating functions that are robust for finite variances and free of critical points when logarithmic density transformations are implemented. They yield in turn accurate density probability distribution functions (PDFs) from a straightforward saddle-point approximation valid for all density values. Based on this easy-to-implement modification, explicit analytic formulas for the evaluation of the one- and two-cell PDF are provided. The theoretical predictions obtained for the PDFs are accurate to a few per cent compared to the numerical integration, regardless of the density under consideration and in excellent agreement with N-body simulations for a wide range of densities. This formalism should prove valuable for accurately probing the quasi-linear scales of low-redshift surveys for arbitrary primordial power spectra.

Guaiacol hydrodeoxygenation mechanism on Pt(111): Insights from density functional theory and linear free energy relations

USDA-ARS?s Scientific Manuscript database

In this study density functional theory (DFT) was used to study the adsorption of guaiacol and its initial hydrodeoxygenation (HDO) reactions on Pt(111). Previously reported Brønsted–Evans–Polanyi (BEP) correlations for small open chain molecules are found to be inadequate in estimating the reaction...

The Inverted Student Density and Test Scores.

ERIC Educational Resources Information Center

Boldt, Robert F.

The inverted density is one whose contour lines are spheroidal as in the normal distribution, but whose moments differ from those of the normal in that its conditional arrays are not homoscedastic, being quadratic functions of the values of the linear regression functions. It is also platykurtic, its measure of kurtosis ranging from that of the…

Plane wave density functional molecular dynamics study of exothermic reactions of Al/CuO thermites

NASA Astrophysics Data System (ADS)

Oloriegbe, Suleiman; Sewell, Thomas; Chen, Zhen; Jiang, Shan; Gan, Yong

2014-03-01

Exothermic reactions between nanosize aluminum (Al) and copper oxide (CuO) structures are of current interest because of their high reaction enthalpy and energy density which exceed those of traditional monomolecular energetic compounds such as TNT, RDX, and HMX. In this work, molecular dynamics simulations with forces obtained from plane wave density functional theory are used to investigate the atomic-scale and electronic processes that occur during the fast thermite reactions between Al and CuO nanostructures under adiabatic conditions. Aluminum surfaces in contact with O-exposed and Cu-exposed CuO surfaces are studied. Starting from initial temperature T = 800 K, we have observed: faster chemical reaction at the oxygen-rich interface during the initial 0.5 ps, linear temperature rise, and fast oxygen diffusion into the Al region with the rate 1.87 X 10-3 cm2/s. The density-derived electrostatic and chemical method is used to evaluate the net atomic charges and charge transfer during the important redox processes. High charge density around the oxygen-exposed interface may be responsible for the faster initial reactions at that interface. The overall reaction rate, determined using the time evolution of Cu-O charge orbital overlap population, is approximately first order.

A MATLAB implementation of the minimum relative entropy method for linear inverse problems

NASA Astrophysics Data System (ADS)

Neupauer, Roseanna M.; Borchers, Brian

2001-08-01

The minimum relative entropy (MRE) method can be used to solve linear inverse problems of the form Gm= d, where m is a vector of unknown model parameters and d is a vector of measured data. The MRE method treats the elements of m as random variables, and obtains a multivariate probability density function for m. The probability density function is constrained by prior information about the upper and lower bounds of m, a prior expected value of m, and the measured data. The solution of the inverse problem is the expected value of m, based on the derived probability density function. We present a MATLAB implementation of the MRE method. Several numerical issues arise in the implementation of the MRE method and are discussed here. We present the source history reconstruction problem from groundwater hydrology as an example of the MRE implementation.

Diffuse Waves and Energy Densities Near Boundaries

NASA Astrophysics Data System (ADS)

Sanchez-Sesma, F. J.; Rodriguez-Castellanos, A.; Campillo, M.; Perton, M.; Luzon, F.; Perez-Ruiz, J. A.

2007-12-01

Green function can be retrieved from averaging cross correlations of motions within a diffuse field. In fact, it has been shown that for an elastic inhomogeneous, anisotropic medium under equipartitioned, isotropic illumination, the average cross correlations are proportional to the imaginary part of Green function. For instance coda waves are due to multiple scattering and their intensities follow diffusive regimes. Coda waves and the noise sample the medium and effectively carry information along their paths. In this work we explore the consequences of assuming both source and receiver at the same point. From the observable side, the autocorrelation is proportional to the energy density at a given point. On the other hand, the imaginary part of the Green function at the source itself is finite because the singularity of Green function is restricted to the real part. The energy density at a point is proportional with the trace of the imaginary part of Green function tensor at the source itself. The Green function availability may allow establishing the theoretical energy density of a seismic diffuse field generated by a background equipartitioned excitation. We study an elastic layer with free surface and overlaying a half space and compute the imaginary part of the Green function for various depths. We show that the resulting spectrum is indeed closely related to the layer dynamic response and the corresponding resonant frequencies are revealed. One implication of present findings lies in the fact that spatial variations may be useful in detecting the presence of a target by its signature in the distribution of diffuse energy. These results may be useful in assessing the seismic response of a given site if strong ground motions are scarce. It suffices having a reasonable illumination from micro earthquakes and noise. We consider that the imaginary part of Green function at the source is a spectral signature of the site. The relative importance of the peaks of this energy spectrum, ruling out non linear effects, may influence the seismic response for future earthquakes. Partial supports from DGAPA-UNAM, Project IN114706, Mexico; from Proyect MCyT CGL2005-05500-C02/BTE, Spain; from project DyETI of INSU-CNRS, France, and from the Instituto Mexicano del Petróleo are greatly appreciated.

Two-photon momentum density in La2-xSrxCuO4 and Nd2-xCexCuO4

NASA Astrophysics Data System (ADS)

Blandin, P.; Massidda, S.; Barbiellini, B.; Jarlborg, T.; Lerch, P.; Manuel, A. A.; Hoffmann, L.; Gauthier, M.; Sadowski, W.; Walker, E.; Peter, M.; Yu, Jaejun; Freeman, A. J.

1992-07-01

We present calculations of the electron-positron momentum density for the high-Tc superconductors La2-xSrxCuO4 and Nd2-xCexCuO4, together with experimental two-dimensional angular correlation of annihilation radiation (2D-ACAR) for Nd2-xCexCuO4. The calculations are based on first-principles electronic structure obtained using the full-potential linearized augmented-plane-wave and the linear muffin-tin orbital methods. Our results indicate a non-negligible overlap of the positron wave function with the CuO2 plane electrons responsible for the Fermi surfaces in these compounds. Therefore, these compounds may be well suited for investigating Fermi-surface-related effects. After the folding of umklapp terms according to Lock, Crisp, and West, the predicted Fermi-surface breaks are mixed with strong effects induced by the positron wave function in La2-xSrxCuO4, while their resolution is better in Nd2-xCexCuO4. A comparison of our calculations with the most recent experimental results for La2-xSrxCuO4 shows good agreement. For Nd2-xCexCuO4 good agreement is observed between theoretical and experimental 2D-ACAR profiles.

Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set

DOE PAGES

Pemmaraju, C. D.; Vila, F. D.; Kas, J. J.; ...

2018-02-07

The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the velocity-gauge RT-TDDFT equations for electron dynamics within a linear combination of atomic orbitals (LCAO) basis set framework. Numerical results obtained from our LCAO implementation, for the electronic response of periodic systems to both weak and intense laser fields, are compared to those obtained from established real-space grid and Full-Potential Linearized Augmented Planewave approaches. As a result, potential applications of the LCAO based scheme in the context ofmore » extreme ultra-violet and soft X-ray spectroscopies involving core-electronic excitations are discussed.« less

Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set

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

Pemmaraju, C. D.; Vila, F. D.; Kas, J. J.

The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the velocity-gauge RT-TDDFT equations for electron dynamics within a linear combination of atomic orbitals (LCAO) basis set framework. Numerical results obtained from our LCAO implementation, for the electronic response of periodic systems to both weak and intense laser fields, are compared to those obtained from established real-space grid and Full-Potential Linearized Augmented Planewave approaches. As a result, potential applications of the LCAO based scheme in the context ofmore » extreme ultra-violet and soft X-ray spectroscopies involving core-electronic excitations are discussed.« less

Testing the Dose–Response Specification in Epidemiology: Public Health and Policy Consequences for Lead

PubMed Central

Rothenberg, Stephen J.; Rothenberg, Jesse C.

2005-01-01

Statistical evaluation of the dose–response function in lead epidemiology is rarely attempted. Economic evaluation of health benefits of lead reduction usually assumes a linear dose–response function, regardless of the outcome measure used. We reanalyzed a previously published study, an international pooled data set combining data from seven prospective lead studies examining contemporaneous blood lead effect on IQ (intelligence quotient) of 7-year-old children (n = 1,333). We constructed alternative linear multiple regression models with linear blood lead terms (linear–linear dose response) and natural-log–transformed blood lead terms (log-linear dose response). We tested the two lead specifications for nonlinearity in the models, compared the two lead specifications for significantly better fit to the data, and examined the effects of possible residual confounding on the functional form of the dose–response relationship. We found that a log-linear lead–IQ relationship was a significantly better fit than was a linear–linear relationship for IQ (p = 0.009), with little evidence of residual confounding of included model variables. We substituted the log-linear lead–IQ effect in a previously published health benefits model and found that the economic savings due to U.S. population lead decrease between 1976 and 1999 (from 17.1 μg/dL to 2.0 μg/dL) was 2.2 times ($319 billion) that calculated using a linear–linear dose–response function ($149 billion). The Centers for Disease Control and Prevention action limit of 10 μg/dL for children fails to protect against most damage and economic cost attributable to lead exposure. PMID:16140626

Strong second harmonic generation in two-dimensional ferroelectric IV-monochalcogenides

NASA Astrophysics Data System (ADS)

Panday, Suman Raj; Fregoso, Benjamin M.

2017-11-01

The two-dimensional ferroelectrics GeS, GeSe, SnS and SnSe are expected to have large spontaneous in-plane electric polarization and enhanced shift-current response. Using density functional methods, we show that these materials also exhibit the largest effective second harmonic generation reported so far. It can reach magnitudes up to 10~nm~V-1 which is about an order of magnitude larger than that of prototypical GaAs. To rationalize this result we model the optical response with a simple one-dimensional two-band model along the spontaneous polarization direction. Within this model the second-harmonic generation tensor is proportional to the shift-current response tensor. The large shift current and second harmonic responses of GeS, GeSe, SnS and SnSe make them promising non-linear materials for optoelectronic applications.

The role of nurse functional types in seedling recruitment dynamics of alternative states in rangelands

NASA Astrophysics Data System (ADS)

López, Dardo R.; Cavallero, Laura

2017-02-01

In arid ecosystems, recruitment dynamics are limited by harsh environmental conditions and greatly depend on the net outcome of the balance between facilitation and competition. This outcome can change as a consequence of degradation caused by livestock overgrazing. Also, distinct plant species may show a differential response to a common neighbour under the same environmental conditions. Therefore, ecosystem degradation could affect the net balance of plant-plant interactions, which can also depend on the functional traits of potential nurse species. The aim of this study is to assess the influence of alternative degradation states on (i) the density of seedlings of perennial species emerging in four microsite types, and on (ii) the relative interaction intensity (RII) between seedlings and potential nurses belonging to three functional types (deep- and shallow-rooted shrubs, and tussock grasses). During three years, we recorded seedling density of perennial species in four alternative degradation states in grass-shrubby steppes from northwestern Patagonia. The density of emerged seedlings of perennial species decreased sharply as degradation increased, showing non-linear responses in most microsites. Seedling density underneath deep-rooted shrubs was higher than underneath shallow-rooted shrubs and tussock grasses. Also, deep-rooted shrubs were the only functional type that recorded seedling emergence in highly degraded states. Deep-rooted shrubs had facilitative effects on the seedlings emerging and surviving underneath them, independently of ecosystem degradation. In contrast, RII between shallow-rooted shrubs and recently emerged seedlings, switched from positive effects in the less degraded states, to negative effects in the most degraded state. Tussock grasses recorded the weakest intensity of facilitative interactions with recently emerged seedlings, switching to competitive interactions as degradation increased. Our results suggest that species with key functional traits should be considered in management and restoration plans for rangelands with different degradation levels, since they have a strong influence in the net outcome of plant-plant interactions and in the recruitment dynamics of arid ecosystems.

Linear Tidal Vestige Found in the WM Sheet

NASA Astrophysics Data System (ADS)

Lee, Jounghun; Kim, Suk; Rey, Soo-Chang

2018-06-01

We present a vestige of the linear tidal influence on the spin orientations of the constituent galaxies of the WM sheet discovered in the vicinity of the Virgo Cluster and the Local Void. The WM sheet is chosen as an optimal target since it has a rectangular parallelepiped-like shape whose three sides are in parallel with the supergalactic Cartesian axes. Determining three probability density functions of the absolute values of the supergalactic Cartesian components of the spin vectors of the WM sheet galaxies, we investigate their alignments with the principal directions of the surrounding large-scale tidal field. When the WM sheet galaxies located in the central region within the distance of 2 h ‑1 Mpc are excluded, the spin vectors of the remaining WM sheet galaxies are found to be weakly aligned, strongly aligned, and strongly anti-aligned with the minor, intermediate, and major principal directions of the surrounding large-scale tidal field, respectively. To examine whether or not the origin of the observed alignment tendency from the WM sheet is the linear tidal effect, we infer the eigenvalues of the linear tidal tensor from the axial ratios of the WM sheet with the help of the Zeldovich approximation and conduct a full analytic evaluation of the prediction of the linear tidal torque model for the three probability density functions. A detailed comparison between the analytical and the observational results reveals a good quantitative agreement not only in the behaviors but also in the amplitudes of the three probability density functions.

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.

A unified stochastic formulation of dissipative quantum dynamics. II. Beyond linear response of spin baths

NASA Astrophysics Data System (ADS)

Hsieh, Chang-Yu; Cao, Jianshu

2018-01-01

We use the "generalized hierarchical equation of motion" proposed in Paper I [C.-Y. Hsieh and J. Cao, J. Chem. Phys. 148, 014103 (2018)] to study decoherence in a system coupled to a spin bath. The present methodology allows a systematic incorporation of higher-order anharmonic effects of the bath in dynamical calculations. We investigate the leading order corrections to the linear response approximations for spin bath models. Two kinds of spin-based environments are considered: (1) a bath of spins discretized from a continuous spectral density and (2) a bath of localized nuclear or electron spins. The main difference resides with how the bath frequency and the system-bath coupling parameters are distributed in an environment. When discretized from a continuous spectral density, the system-bath coupling typically scales as ˜1 /√{NB } where NB is the number of bath spins. This scaling suppresses the non-Gaussian characteristics of the spin bath and justifies the linear response approximations in the thermodynamic limit. For the nuclear/electron spin bath models, system-bath couplings are directly deduced from spin-spin interactions and do not necessarily obey the 1 /√{NB } scaling. It is not always possible to justify the linear response approximations in this case. Furthermore, if the spin-spin Hamiltonian is highly symmetrical, there exist additional constraints that generate highly non-Markovian and persistent dynamics that is beyond the linear response treatments.

Reconstructing the Initial Density Field of the Local Universe: Methods and Tests with Mock Catalogs

NASA Astrophysics Data System (ADS)

Wang, Huiyuan; Mo, H. J.; Yang, Xiaohu; van den Bosch, Frank C.

2013-07-01

Our research objective in this paper is to reconstruct an initial linear density field, which follows the multivariate Gaussian distribution with variances given by the linear power spectrum of the current cold dark matter model and evolves through gravitational instabilities to the present-day density field in the local universe. For this purpose, we develop a Hamiltonian Markov Chain Monte Carlo method to obtain the linear density field from a posterior probability function that consists of two components: a prior of a Gaussian density field with a given linear spectrum and a likelihood term that is given by the current density field. The present-day density field can be reconstructed from galaxy groups using the method developed in Wang et al. Using a realistic mock Sloan Digital Sky Survey DR7, obtained by populating dark matter halos in the Millennium simulation (MS) with galaxies, we show that our method can effectively and accurately recover both the amplitudes and phases of the initial, linear density field. To examine the accuracy of our method, we use N-body simulations to evolve these reconstructed initial conditions to the present day. The resimulated density field thus obtained accurately matches the original density field of the MS in the density range 0.3 \\lesssim \\rho /\\bar{\\rho } \\lesssim 20 without any significant bias. In particular, the Fourier phases of the resimulated density fields are tightly correlated with those of the original simulation down to a scale corresponding to a wavenumber of ~1 h Mpc-1, much smaller than the translinear scale, which corresponds to a wavenumber of ~0.15 h Mpc-1.

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.

Quantum mechanical/molecular mechanical/continuum style solvation model: linear response theory, variational treatment, and nuclear gradients.

PubMed

Li, Hui

2009-11-14

Linear response and variational treatment are formulated for Hartree-Fock (HF) and Kohn-Sham density functional theory (DFT) methods and combined discrete-continuum solvation models that incorporate self-consistently induced dipoles and charges. Due to the variational treatment, analytic nuclear gradients can be evaluated efficiently for these discrete and continuum solvation models. The forces and torques on the induced point dipoles and point charges can be evaluated using simple electrostatic formulas as for permanent point dipoles and point charges, in accordance with the electrostatic nature of these methods. Implementation and tests using the effective fragment potential (EFP, a polarizable force field) method and the conductorlike polarizable continuum model (CPCM) show that the nuclear gradients are as accurate as those in the gas phase HF and DFT methods. Using B3LYP/EFP/CPCM and time-dependent-B3LYP/EFP/CPCM methods, acetone S(0)-->S(1) excitation in aqueous solution is studied. The results are close to those from full B3LYP/CPCM calculations.

Human-mediated loss of phylogenetic and functional diversity in coral reef fishes.

PubMed

D'agata, Stéphanie; Mouillot, David; Kulbicki, Michel; Andréfouët, Serge; Bellwood, David R; Cinner, Joshua E; Cowman, Peter F; Kronen, Mecki; Pinca, Silvia; Vigliola, Laurent

2014-03-03

Beyond the loss of species richness, human activities may also deplete the breadth of evolutionary history (phylogenetic diversity) and the diversity of roles (functional diversity) carried out by species within communities, two overlooked components of biodiversity. Both are, however, essential to sustain ecosystem functioning and the associated provision of ecosystem services, particularly under fluctuating environmental conditions. We quantified the effect of human activities on the taxonomic, phylogenetic, and functional diversity of fish communities in coral reefs, while teasing apart the influence of biogeography and habitat along a gradient of human pressure across the Pacific Ocean. We detected nonlinear relationships with significant breaking points in the impact of human population density on phylogenetic and functional diversity of parrotfishes, at 25 and 15 inhabitants/km(2), respectively, while parrotfish species richness decreased linearly along the same population gradient. Over the whole range, species richness decreased by 11.7%, while phylogenetic and functional diversity dropped by 35.8% and 46.6%, respectively. Our results call for caution when using species richness as a benchmark for measuring the status of ecosystems since it appears to be less responsive to variation in human population densities than its phylogenetic and functional counterparts, potentially imperiling the functioning of coral reef ecosystems. Copyright © 2014 Elsevier Ltd. All rights reserved.

Vertically grown zinc oxide nanorods functionalized with ferric oxide for in vivo and non-enzymatic glucose detection

NASA Astrophysics Data System (ADS)

Marie, Mohammed; Manoharan, Anishkumar; Kuchuk, Andrian; Ang, Simon; Manasreh, M. O.

2018-03-01

An enzyme-free glucose sensor based on vertically grown zinc oxide nanorods (NRs) functionalized with ferric oxide (Fe2O3) is investigated. The well-aligned and high density ZnO NRs were synthesized on an FTO/glass substrate by a sol-gel and hydrothermal growth method. A dip-coating technique was utilized to modify the surface of the as-grown ZnO NRs with Fe2O3. The immobilized surface was coated with a layer of nafion membrane. The fabricated glucose sensor was characterized amperometrically at room temperature using three electrodes stationed in the phosphate buffer solution, where ZnO NRs/Fe2O3/nafion membrane was the sensing or working electrode, and platinum plate and silver/silver chloride were used as the counter and reference electrodes, respectively. The proposed non-enzymatic and modified glucose sensor exhibited a high sensitivity in the order of 0.052 μA cm-2 (mg/dL)-1, a lower detection limit of around 0.95 mmol L-1, a sharp and fast response time of ˜1 s, and a linear response to changes in glucose concentrations from 100-400 mg dL-1. The linear amperometric response of the sensor covers the physiological and clinical interest of glucose levels for diabetic patients. The device continues to function accurately after multiple measurements with a good reproducibility. The proposed glucose sensor is expected to be used clinically for in vivo monitoring of glucose.

Image-based 3D modeling study of the influence of vessel density and blood hemoglobin concentration on tumor oxygenation and response to irradiation.

PubMed

Lagerlöf, Jakob H; Kindblom, Jon; Cortez, Eliane; Pietras, Kristian; Bernhardt, Peter

2013-02-01

Hypoxia is one of the most important factors influencing clinical outcome after radiotherapy. Improved knowledge of factors affecting the levels and distribution of oxygen within a tumor is needed. The authors constructed a theoretical 3D model based on histological images to analyze the influence of vessel density and hemoglobin (Hb) concentration on the response to irradiation. The pancreases of a Rip-Tag2 mouse, a model of malignant insulinoma, were excised, cryosectioned, immunostained, and photographed. Vessels were identified by image thresholding and a 3D vessel matrix assembled. The matrix was reduced to functional vessel segments and enlarged by replication. The steady-state oxygen tension field of the tumor was calculated by iteratively employing Green's function method for diffusion and the Michaelis-Menten model for consumption. The impact of vessel density on the radiation response was studied by removing a number of randomly selected vessels. The impact of Hb concentration was studied by independently changing vessel oxygen partial pressure (pO(2)). For each oxygen distribution, the oxygen enhancement ratio (OER) was calculated and the mean absorbed dose at which the tumor control probability (TCP) was 0.99 (D(99)) was determined using the linear-quadratic cell survival model (LQ model). Decreased pO(2) shifted the oxygen distribution to lower values, whereas decreased vessel density caused the distribution to widen and shift to lower values. Combined scenarios caused lower-shifted distributions, emphasising log-normal characteristics. Vessel reduction combined with increased blood pO(2) caused the distribution to widen due to a lack of vessels. The most pronounced radiation effect of increased pO(2) occurred with tumor tissue with 50% of the maximum vessel density used in the simulations. A 51% decrease in D(99), from 123 to 60 Gy, was found between the lowest and highest pO(2) concentrations. Our results indicate that an intermediate vascular density region exists where enhanced blood oxygen concentration may be beneficial for radiation response. The results also suggest that it is possible to distinguish between diffusion-limited and anemic hypoxia from the characteristics of the pO(2) distribution.

Between- and within-lake responses of macrophyte richness metrics to shoreline developmen

USGS Publications Warehouse

Beck, Marcus W.; Vondracek, Bruce C.; Hatch, Lorin K.

2013-01-01

Aquatic habitat in littoral environments can be affected by residential development of shoreline areas. We evaluated the relationship between macrophyte richness metrics and shoreline development to quantify indicator response at 2 spatial scales for Minnesota lakes. First, the response of total, submersed, and sensitive species to shoreline development was evaluated within lakes to quantify macrophyte response as a function of distance to the nearest dock. Within-lake analyses using generalized linear mixed models focused on 3 lakes of comparable size with a minimal influence of watershed land use. Survey points farther from docks had higher total species richness and presence of species sensitive to disturbance. Second, between-lake effects of shoreline development on total, submersed, emergent-floating, and sensitive species were evaluated for 1444 lakes. Generalized linear models were developed for all lakes and stratified subsets to control for lake depth and watershed land use. Between-lake analyses indicated a clear response of macrophyte richness metrics to increasing shoreline development, such that fewer emergent-floating and sensitive species were correlated with increasing density of docks. These trends were particularly evident for deeper lakes with lower watershed development. Our results provide further evidence that shoreline development is associated with degraded aquatic habitat, particularly by illustrating the response of macrophyte richness metrics across multiple lake types and different spatial scales.

Estimating the population size and colony boundary of subterranean termites by using the density functions of directionally averaged capture probability.

PubMed

Su, Nan-Yao; Lee, Sang-Hee

2008-04-01

Marked termites were released in a linear-connected foraging arena, and the spatial heterogeneity of their capture probabilities was averaged for both directions at distance r from release point to obtain a symmetrical distribution, from which the density function of directionally averaged capture probability P(x) was derived. We hypothesized that as marked termites move into the population and given sufficient time, the directionally averaged capture probability may reach an equilibrium P(e) over the distance r and thus satisfy the equal mixing assumption of the mark-recapture protocol. The equilibrium capture probability P(e) was used to estimate the population size N. The hypothesis was tested in a 50-m extended foraging arena to simulate the distance factor of field colonies of subterranean termites. Over the 42-d test period, the density functions of directionally averaged capture probability P(x) exhibited four phases: exponential decline phase, linear decline phase, equilibrium phase, and postequilibrium phase. The equilibrium capture probability P(e), derived as the intercept of the linear regression during the equilibrium phase, correctly projected N estimates that were not significantly different from the known number of workers in the arena. Because the area beneath the probability density function is a constant (50% in this study), preequilibrium regression parameters and P(e) were used to estimate the population boundary distance 1, which is the distance between the release point and the boundary beyond which the population is absent.

Conservation of wildlife populations: factoring in incremental disturbance.

PubMed

Stewart, Abbie; Komers, Petr E

2017-06-01

Progressive anthropogenic disturbance can alter ecosystem organization potentially causing shifts from one stable state to another. This potential for ecosystem shifts must be considered when establishing targets and objectives for conservation. We ask whether a predator-prey system response to incremental anthropogenic disturbance might shift along a disturbance gradient and, if it does, whether any disturbance thresholds are evident for this system. Development of linear corridors in forested areas increases wolf predation effectiveness, while high density of development provides a safe-haven for their prey. If wolves limit moose population growth, then wolves and moose should respond inversely to land cover disturbance. Using general linear model analysis, we test how the rate of change in moose ( Alces alces ) density and wolf ( Canis lupus ) harvest density are influenced by the rate of change in land cover and proportion of land cover disturbed within a 300,000 km 2 area in the boreal forest of Alberta, Canada. Using logistic regression, we test how the direction of change in moose density is influenced by measures of land cover change. In response to incremental land cover disturbance, moose declines occurred where <43% of land cover was disturbed; in such landscapes, there were high rates of increase in linear disturbance and wolf density increased. By contrast, moose increases occurred where >43% of land cover was disturbed and wolf density declined. Wolves and moose appeared to respond inversely to incremental disturbance with the balance between moose decline and wolf increase shifting at about 43% of land cover disturbed. Conservation decisions require quantification of disturbance rates and their relationships to predator-prey systems because ecosystem responses to anthropogenic disturbance shift across disturbance gradients.

Electronic response of rare-earth magnetic-refrigeration compounds GdX2 (X = Fe and Co)

NASA Astrophysics Data System (ADS)

Bhatt, Samir; Ahuja, Ushma; Kumar, Kishor; Heda, N. L.

2018-05-01

We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX2 (X = Fe and Co) using 740 GBq 137Cs Compton spectrometer. To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP) using linear combination of atomic orbitals (LCAO) method. Local density and generalized gradient approximations within density functional theory (DFT) along with the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under the framework of LCAO scheme. It is seen that the LCAO-B3LYP based momentum densities give a better agreement with the experimental data for both the compounds. The energy bands and DOS for both the spin-up and spin-down states show metallic like character of the reported intermetallic compounds. The localization of 3d electrons of Co and Fe has also been discussed in terms of equally normalized CPs and MP data. Discussion on magnetization using LCAO method is also included.

Theoretical investigation of the structural, electronic, dynamical and thermal properties of YSn3 and YPb3

NASA Astrophysics Data System (ADS)

Kılıçarslan, Aynur; Salmankurt, Bahadır; Duman, Sıtkı

2017-02-01

We have performed an ab initio study of the structural, electronic, dynamical and thermal properties of the cubic AuCu3-type YSn3 and YPb3 by using the density functional theory, plane-wave pseudopotential method and a linear response scheme, within the generalized gradient approximation. An analysis of the electronic density of states at the Fermi level is found to be governed by the p states of Sn and Pb atoms with some contributions from the d states of Y atoms. The obtained phonon figures indicate that these material are dynamically stable in the cubic structure. Due to the metallic behavior of the compounds, the calculated zone-center phonon modes are triply degenerate. Also the thermal properties have been examined.

Study of the Auger line shape of polyethylene and diamond

NASA Technical Reports Server (NTRS)

Dayan, M.; Pepper, S. V.

1984-01-01

The KVV Auger electron line shapes of carbon in polyethylene and diamond have been studied. The spectra were obtained in derivative form by electron beam excitation. They were treated by background subtraction, integration and deconvolution to produce the intrinsic Auger line shape. Electron energy loss spectra provided the response function in the deconvolution procedure. The line shape from polyethylene is compared with spectra from linear alkanes and with a previous spectrum of Kelber et al. Both spectra are compared with the self-convolution of their full valence band densities of states and of their p-projected densities. The experimental spectra could not be understood in terms of existing theories. This is so even when correlation effects are qualitatively taken into account account to the theories of Cini and Sawatzky and Lenselink.

Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

DOE PAGES

Tait, E. W.; Ratcliff, L. E.; Payne, M. C.; ...

2016-04-20

Experimental techniques for electron energy loss spectroscopy (EELS) combine high energy resolution with high spatial resolution. They are therefore powerful tools for investigating the local electronic structure of complex systems such as nanostructures, interfaces and even individual defects. Interpretation of experimental electron energy loss spectra is often challenging and can require theoretical modelling of candidate structures, which themselves may be large and complex, beyond the capabilities of traditional cubic-scaling density functional theory. In this work, we present functionality to compute electron energy loss spectra within the onetep linear-scaling density functional theory code. We first demonstrate that simulated spectra agree withmore » those computed using conventional plane wave pseudopotential methods to a high degree of precision. The ability of onetep to tackle large problems is then exploited to investigate convergence of spectra with respect to supercell size. As a result, we apply the novel functionality to a study of the electron energy loss spectra of defects on the (1 0 1) surface of an anatase slab and determine concentrations of defects which might be experimentally detectable.« less

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.

Polarizable embedding with a multiconfiguration short-range density functional theory linear response method

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

Hedegård, Erik Donovan, E-mail: erik.hedegard@phys.chem.ethz.ch; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense; Olsen, Jógvan Magnus Haugaard

2015-03-21

We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory, molecular properties such as excitation energies and oscillator strengths can be obtained. The PE-MC-srDFT method and the additional terms required for linearmore » response have been implemented in a development version of DALTON. To benchmark the PE-MC-srDFT approach against the literature data, we have investigated the low-lying electronic excitations of acetone and uracil, both immersed in water solution. The PE-MC-srDFT results are consistent and accurate, both in terms of the calculated solvent shift and, unlike regular PE-MCSCF, also with respect to the individual absolute excitation energies. To demonstrate the capabilities of PE-MC-srDFT, we also investigated the retinylidene Schiff base chromophore embedded in the channelrhodopsin protein. While using a much more compact reference wave function in terms of active space, our PE-MC-srDFT approach yields excitation energies comparable in quality to CASSCF/CASPT2 benchmarks.« less

Triphenylamine-based fluorescent NLO phores with ICT characteristics: Solvatochromic and theoretical study

NASA Astrophysics Data System (ADS)

Katariya, Santosh B.; Patil, Dinesh; Rhyman, Lydia; Alswaidan, Ibrahim A.; Ramasami, Ponnadurai; Sekar, Nagaiyan

2017-12-01

The static first and second hyperpolarizability and their related properties were calculated for triphenylamine-based "push-pull" dyes using the B3LYP, CAM-B3LYP and BHHLYP functionals in conjunction with the 6-311+G(d,p) basis set. The electronic coupling for the electron transfer reaction of the dyes were calculated with the generalized Mulliken-Hush method. The results obtained were correlated with the polarizability parameter αCT , first hyperpolarizability parameter βCT, and the solvatochromic descriptor of 〈 γ〉 SD obtained by the solvatochromic method. The dyes studied show a high total first order hyperpolarizability (70-238 times) and second order hyperpolarizability (412-778 times) compared to urea. Among the three functionals, the CAM-B3LYP and BHHLYP functionals show hyperpolarizability values closer to experimental values. Experimental absorption and emission wavelengths measured for all the synthesized dyes are in good agreement with those predicted using the time-dependent density functional theory. The theoretical examination on non-linear optical properties was performed on the key parameters of polarizability and hyperpolarizability. A remarkable increase in non-linear optical response is observed on insertion of benzothiazole unit compared to benzimidazole unit.

Novel Animal Model of Crumbs-Dependent Progressive Retinal Degeneration That Targets Specific Cone Subtypes.

PubMed

Fu, Jinling; Nagashima, Mikiko; Guo, Chuanyu; Raymond, Pamela A; Wei, Xiangyun

2018-01-01

Human Crb1 is implicated in some forms of retinal degeneration, suggesting a role in photoreceptor maintenance. Multiple Crumbs (Crb) polarity genes are expressed in vertebrate retina, although their functional roles are not well understood. To gain further insight into Crb and photoreceptor maintenance, we compared retinal cell densities between wild-type and Tg(RH2-2:Crb2b-sfEX/RH2-2:GFP)pt108b transgenic zebrafish, in which the extracellular domain of Crb2b-short form (Crb2b-sfEX) is expressed in the retina as a secreted protein, which disrupts the planar organization of RGB cones (red, green, and blue) by interfering with Crb2a/2b-based cone-cone adhesion. We used standard morphometric techniques to assess age-related changes in retinal cell densities in adult zebrafish (3 to 27 months old), and to assess effects of the Crb2b-sfEX transgene on retinal structure and photoreceptor densities. Linear cell densities were measured in all retinal layers in radial sections with JB4-Feulgen histology. Planar (surface) densities of cones were determined in retinal flat-mounts. Cell counts from wild-type and pt108b transgenic fish were compared with both a "photoreceptor maintenance index" and statistical analysis of cell counts. Age-related changes in retinal cell linear densities and cone photoreceptor planar densities in wild-type adult zebrafish provided a baseline for analysis. Expression of Crb2b-sfEX caused progressive and selective degeneration of RGB cones, but had no effect on ultraviolet-sensitive (UV) cones, and increased numbers of rod photoreceptors. These differential responses of RGB cones, UV cones, and rods to sustained exposure to Crb2b-sfEX suggest that Crb-based photoreceptor maintenance mechanisms are highly selective.

Optimal estimation for discrete time jump processes

NASA Technical Reports Server (NTRS)

Vaca, M. V.; Tretter, S. A.

1977-01-01

Optimum estimates of nonobservable random variables or random processes which influence the rate functions of a discrete time jump process (DTJP) are obtained. The approach is based on the a posteriori probability of a nonobservable event expressed in terms of the a priori probability of that event and of the sample function probability of the DTJP. A general representation for optimum estimates and recursive equations for minimum mean squared error (MMSE) estimates are obtained. MMSE estimates are nonlinear functions of the observations. The problem of estimating the rate of a DTJP when the rate is a random variable with a probability density function of the form cx super K (l-x) super m and show that the MMSE estimates are linear in this case. This class of density functions explains why there are insignificant differences between optimum unconstrained and linear MMSE estimates in a variety of problems.

Optimal estimation for discrete time jump processes

NASA Technical Reports Server (NTRS)

Vaca, M. V.; Tretter, S. A.

1978-01-01

Optimum estimates of nonobservable random variables or random processes which influence the rate functions of a discrete time jump process (DTJP) are derived. The approach used is based on the a posteriori probability of a nonobservable event expressed in terms of the a priori probability of that event and of the sample function probability of the DTJP. Thus a general representation is obtained for optimum estimates, and recursive equations are derived for minimum mean-squared error (MMSE) estimates. In general, MMSE estimates are nonlinear functions of the observations. The problem is considered of estimating the rate of a DTJP when the rate is a random variable with a beta probability density function and the jump amplitudes are binomially distributed. It is shown that the MMSE estimates are linear. The class of beta density functions is rather rich and explains why there are insignificant differences between optimum unconstrained and linear MMSE estimates in a variety of problems.

Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems

NASA Astrophysics Data System (ADS)

Hanson-Heine, Magnus W. D.; George, Michael W.; Besley, Nicholas A.

2018-06-01

The restricted excitation subspace approximation is explored as a basis to reduce the memory storage required in linear response time-dependent density functional theory (TDDFT) calculations within the Tamm-Dancoff approximation. It is shown that excluding the core orbitals and up to 70% of the virtual orbitals in the construction of the excitation subspace does not result in significant changes in computed UV/vis spectra for large molecules. The reduced size of the excitation subspace greatly reduces the size of the subspace vectors that need to be stored when using the Davidson procedure to determine the eigenvalues of the TDDFT equations. Furthermore, additional screening of the two-electron integrals in combination with a reduction in the size of the numerical integration grid used in the TDDFT calculation leads to significant computational savings. The use of these approximations represents a simple approach to extend TDDFT to the study of large systems and make the calculations increasingly tractable using modest computing resources.

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.

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.

Comparing light sensitivity, linearity and step response of electronic cameras for ophthalmology.

PubMed

Kopp, O; Markert, S; Tornow, R P

2002-01-01

To develop and test a procedure to measure and compare light sensitivity, linearity and step response of electronic cameras. The pixel value (PV) of digitized images as a function of light intensity (I) was measured. The sensitivity was calculated from the slope of the P(I) function, the linearity was estimated from the correlation coefficient of this function. To measure the step response, a short sequence of images was acquired. During acquisition, a light source was switched on and off using a fast shutter. The resulting PV was calculated for each video field of the sequence. A CCD camera optimized for the near-infrared (IR) spectrum showed the highest sensitivity for both, visible and IR light. There are little differences in linearity. The step response depends on the procedure of integration and read out.

Ab-initio investigations for opto-electronic response of (Cd, Zn)Ga2Te4: Promising solar PV materials

NASA Astrophysics Data System (ADS)

Sahariya, Jagrati; Soni, Amit; Kumar, Pancham

2018-04-01

In this paper, the first principle calculations are performed to analyze the structural, electronic and optical behavior of promising solar materials (Cd,Zn)Ga2Te4. To perform these calculations we have used one of the most accurate Full Potential Linearized Augmented Plane Wave (FP-LAPW) method. The ground state properties of these compounds are confirmed over here after proper examination of energy and charge convergence using Perdew-Burke-Ernzerhof (PBE-sol) exchange correlation potential. The investigations performed such as energy band structure, Density of States (DOS), optical parameters like complex dielectric function and absorption co-efficient are discussed over here to understand the overall response of the chosen system.

Liquid density analysis of sucrose and alcoholic beverages using polyimide guided Love-mode acoustic wave sensors

NASA Astrophysics Data System (ADS)

Turton, Andrew; Bhattacharyya, Debabrata; Wood, David

2006-02-01

A liquid density sensor using Love-mode acoustic waves has been developed which is suitable for use in the food and drinks industries. The sensor has an open flat surface allowing immersion into a sample and simple cleaning. A polyimide waveguide layer allows cheap and simple fabrication combined with a robust chemically resistant surface. The low shear modulus of polyimide allows thin guiding layers giving a high sensitivity. A dual structure with a smooth reference device exhibiting viscous coupling with the wave, and a patterned sense area to trap the liquid causing mass loading, allows discrimination of the liquid density from the square root of the density-viscosity product (ρη)0.5. Frequency shift and insertion loss change were proportional to (ρη)0.5 with a non-linear response due to the non-Newtonian nature of viscous liquids at high frequencies. Measurements were made with sucrose solutions up to 50% and different alcoholic drinks. A maximum sensitivity of 0.13 µg cm-3 Hz-1 was achieved, with a linear frequency response to density. This is the highest liquid density sensitivity obtained for acoustic mode sensors to the best of our knowledge.

Vibration analysis of partially cracked plate submerged in fluid

NASA Astrophysics Data System (ADS)

Soni, Shashank; Jain, N. K.; Joshi, P. V.

2018-01-01

The present work proposes an analytical model for vibration analysis of partially cracked rectangular plates coupled with fluid medium. The governing equation of motion for the isotropic plate based on the classical plate theory is modified to accommodate a part through continuous line crack according to simplified line spring model. The influence of surrounding fluid medium is incorporated in the governing equation in the form of inertia effects based on velocity potential function and Bernoulli's equations. Both partially and totally submerged plate configurations are considered. The governing equation also considers the in-plane stretching due to lateral deflection in the form of in-plane forces which introduces geometric non-linearity into the system. The fundamental frequencies are evaluated by expressing the lateral deflection in terms of modal functions. The assessment of the present results is carried out for intact submerged plate as to the best of the author's knowledge the literature lacks in analytical results for submerged cracked plates. New results for fundamental frequencies are presented as affected by crack length, fluid level, fluid density and immersed depth of plate. By employing the method of multiple scales, the frequency response and peak amplitude of the cracked structure is analyzed. The non-linear frequency response curves show the phenomenon of bending hardening or softening and the effect of fluid dynamic pressure on the response of the cracked plate.

GW electronic Correlations in Quantum Transport : Renormalization and finite lifetime effects on real systems

NASA Astrophysics Data System (ADS)

Darancet, Pierre; Ferretti, Andrea; Mayou, Didier; Olevano, Valerio

2007-03-01

We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a physical quasiparticle electronic-structure into a non-equilibrium Green's function theory framework. We use an equilibrium non-selfconsistent G^0W^0 self-energy considering both full non-hermiticity and dynamical effects. The method is applied to a real system, a gold mono-atomic chain. With respect to DFT results, the conductance profile is modified and reduced by to the introduction of diffusion and loss-of-coherence effects. The linear response conductance characteristic appear to be in agreement with experimental results.

Microhartree precision in density functional theory calculations

NASA Astrophysics Data System (ADS)

Gulans, Andris; Kozhevnikov, Anton; Draxl, Claudia

2018-04-01

To address ultimate precision in density functional theory calculations we employ the full-potential linearized augmented plane-wave + local-orbital (LAPW + lo) method and justify its usage as a benchmark method. LAPW + lo and two completely unrelated numerical approaches, the multiresolution analysis (MRA) and the linear combination of atomic orbitals, yield total energies of atoms with mean deviations of 0.9 and 0.2 μ Ha , respectively. Spectacular agreement with the MRA is reached also for total and atomization energies of the G2-1 set consisting of 55 molecules. With the example of α iron we demonstrate the capability of LAPW + lo to reach μ Ha /atom precision also for periodic systems, which allows also for the distinction between the numerical precision and the accuracy of a given functional.

On the linearity of tracer bias around voids

NASA Astrophysics Data System (ADS)

Pollina, Giorgia; Hamaus, Nico; Dolag, Klaus; Weller, Jochen; Baldi, Marco; Moscardini, Lauro

2017-07-01

The large-scale structure of the Universe can be observed only via luminous tracers of the dark matter. However, the clustering statistics of tracers are biased and depend on various properties, such as their host-halo mass and assembly history. On very large scales, this tracer bias results in a constant offset in the clustering amplitude, known as linear bias. Towards smaller non-linear scales, this is no longer the case and tracer bias becomes a complicated function of scale and time. We focus on tracer bias centred on cosmic voids, I.e. depressions of the density field that spatially dominate the Universe. We consider three types of tracers: galaxies, galaxy clusters and active galactic nuclei, extracted from the hydrodynamical simulation Magneticum Pathfinder. In contrast to common clustering statistics that focus on auto-correlations of tracers, we find that void-tracer cross-correlations are successfully described by a linear bias relation. The tracer-density profile of voids can thus be related to their matter-density profile by a single number. We show that it coincides with the linear tracer bias extracted from the large-scale auto-correlation function and expectations from theory, if sufficiently large voids are considered. For smaller voids we observe a shift towards higher values. This has important consequences on cosmological parameter inference, as the problem of unknown tracer bias is alleviated up to a constant number. The smallest scales in existing data sets become accessible to simpler models, providing numerous modes of the density field that have been disregarded so far, but may help to further reduce statistical errors in constraining cosmology.

CFORM- LINEAR CONTROL SYSTEM DESIGN AND ANALYSIS: CLOSED FORM SOLUTION AND TRANSIENT RESPONSE OF THE LINEAR DIFFERENTIAL EQUATION

NASA Technical Reports Server (NTRS)

Jamison, J. W.

1994-01-01

CFORM was developed by the Kennedy Space Center Robotics Lab to assist in linear control system design and analysis using closed form and transient response mechanisms. The program computes the closed form solution and transient response of a linear (constant coefficient) differential equation. CFORM allows a choice of three input functions: the Unit Step (a unit change in displacement); the Ramp function (step velocity); and the Parabolic function (step acceleration). It is only accurate in cases where the differential equation has distinct roots, and does not handle the case for roots at the origin (s=0). Initial conditions must be zero. Differential equations may be input to CFORM in two forms - polynomial and product of factors. In some linear control analyses, it may be more appropriate to use a related program, Linear Control System Design and Analysis (KSC-11376), which uses root locus and frequency response methods. CFORM was written in VAX FORTRAN for a VAX 11/780 under VAX VMS 4.7. It has a central memory requirement of 30K. CFORM was developed in 1987.

Hydrodynamic limit of Wigner-Poisson kinetic theory: Revisited

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

Akbari-Moghanjoughi, M.; International Centre for Advanced Studies in Physical Sciences and Institute for Theoretical Physics, Ruhr University Bochum, D-44780 Bochum

2015-02-15

In this paper, we revisit the hydrodynamic limit of the Langmuir wave dispersion relation based on the Wigner-Poisson model in connection with that obtained directly from the original Lindhard dielectric function based on the random-phase-approximation. It is observed that the (fourth-order) expansion of the exact Lindhard dielectric constant correctly reduces to the hydrodynamic dispersion relation with an additional term of fourth-order, beside that caused by the quantum diffraction effect. It is also revealed that the generalized Lindhard dielectric theory accounts for the recently discovered Shukla-Eliasson attractive potential (SEAP). However, the expansion of the exact Lindhard static dielectric function leads tomore » a k{sup 4} term of different magnitude than that obtained from the linearized quantum hydrodynamics model. It is shown that a correction factor of 1/9 should be included in the term arising from the quantum Bohm potential of the momentum balance equation in fluid model in order for a correct plasma dielectric response treatment. Finally, it is observed that the long-range oscillatory screening potential (Friedel oscillations) of type cos(2k{sub F}r)/r{sup 3}, which is a consequence of the divergence of the dielectric function at point k = 2k{sub F} in a quantum plasma, arises due to the finiteness of the Fermi-wavenumber and is smeared out in the limit of very high electron number-densities, typical of white dwarfs and neutron stars. In the very low electron number-density regime, typical of semiconductors and metals, where the Friedel oscillation wavelength becomes much larger compared to the interparticle distances, the SEAP appears with a much deeper potential valley. It is remarked that the fourth-order approximate Lindhard dielectric constant approaches that of the linearized quantum hydrodynamic in the limit if very high electron number-density. By evaluation of the imaginary part of the Lindhard dielectric function, it is shown that the Landau-damping region in ω-k plane increases dramatically by increase of the electron number-density.« less

Drag on a Satellite Moving across a Spherical Galaxy: Tidal and Frictional Forces in Short-lived Encounters

NASA Astrophysics Data System (ADS)

Colpi, Monica; Pallavicini, Andrea

1998-07-01

The drag force on a satellite of mass M moving with speed V in the gravitational field of a spherically symmetric background of stars is computed. During the encounter, the stars are subject to a time-dependent force that alters their equilibrium. The resulting distortion in the stellar density field acts back to produce a force FΔ that decelerates the satellite. This force is computed using a perturbative technique known as linear response theory. In this paper, we extend the formalism of linear response to derive the correct expression for the back-reaction force FΔ that applies when the stellar system is described by an equilibrium one-particle distribution function. FΔ is expressed in terms of a suitable correlation function that couples the satellite dynamics to the unperturbed dynamics of the stars. At time t, the force depends upon the whole history of the composite system. In the formalism, we account for the shift of the stellar center of mass resulting from linear momentum conservation. The self-gravity of the response is neglected since it contributes to a higher order in the perturbation. Linear response theory applies also to the case of a satellite orbiting outside the spherical galaxy. The case of a satellite moving on a straight line, at high speed relative to the stellar dispersion velocity, is explored. We find that the satellite during its passage raises (1) global tides in the stellar distribution and (2) a wake, i.e., an overdense region behind its trail. If the satellite motion is external to the galaxy, it suffers a dissipative force that is not exclusively acting along V but acquires a component along R, the position vector relative to the center of the spherical galaxy. We derive the analytical expression of the force in the impulse approximation. In penetrating short-lived encounters, the satellite moves across the stellar distribution and the transient wake excited in the density field is responsible for most of the deceleration. We find that dynamical friction arises from a memory effect involving only those stars perturbed along the path. The force can be written in terms of an effective Coulomb logarithm that now depends upon time. The value of ln Λ is computed for two simple equilibrium density distributions; it is shown that the drag increases as the satellite approaches the denser regions of the stellar distribution and attains a maximum after pericentric passage. When the satellite crosses the edge of the galaxy, the force does not vanish since the galaxy keeps memory of the perturbation induced and declines on a time comparable to the dynamical time of the stellar system. In the case of a homogeneous cloud, we compute the total energy loss. In evaluating the contribution resulting from friction, we derive self-consistently the maximum impact parameter, which is found to be equal to the length traveled by the satellite within the system. Tides excited by the satellite in the galaxy reduce the value of the energy loss by friction; in close encounters, this value is decreased by a factor of ~1.5.

Stabilization of electron-scale turbulence by electron density gradient in national spherical torus experiment

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

Ruiz Ruiz, J.; White, A. E.; Ren, Y.

2015-12-15

Theory and experiments have shown that electron temperature gradient (ETG) turbulence on the electron gyro-scale, k{sub ⊥}ρ{sub e} ≲ 1, can be responsible for anomalous electron thermal transport in NSTX. Electron scale (high-k) turbulence is diagnosed in NSTX with a high-k microwave scattering system [D. R. Smith et al., Rev. Sci. Instrum. 79, 123501 (2008)]. Here we report on stabilization effects of the electron density gradient on electron-scale density fluctuations in a set of neutral beam injection heated H-mode plasmas. We found that the absence of high-k density fluctuations from measurements is correlated with large equilibrium density gradient, which ismore » shown to be consistent with linear stabilization of ETG modes due to the density gradient using the analytical ETG linear threshold in F. Jenko et al. [Phys. Plasmas 8, 4096 (2001)] and linear gyrokinetic simulations with GS2 [M. Kotschenreuther et al., Comput. Phys. Commun. 88, 128 (1995)]. We also found that the observed power of electron-scale turbulence (when it exists) is anti-correlated with the equilibrium density gradient, suggesting density gradient as a nonlinear stabilizing mechanism. Higher density gradients give rise to lower values of the plasma frame frequency, calculated based on the Doppler shift of the measured density fluctuations. Linear gyrokinetic simulations show that higher values of the electron density gradient reduce the value of the real frequency, in agreement with experimental observation. Nonlinear electron-scale gyrokinetic simulations show that high electron density gradient reduces electron heat flux and stiffness, and increases the ETG nonlinear threshold, consistent with experimental observations.« less

The virialization density of peaks with general density profiles under spherical collapse

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

Rubin, Douglas; Loeb, Abraham, E-mail: dsrubin@physics.harvard.edu, E-mail: aloeb@cfa.harvard.edu

2013-12-01

We calculate the non-linear virialization density, Δ{sub c}, of halos under spherical collapse from peaks with an arbitrary initial and final density profile. This is in contrast to the standard calculation of Δ{sub c} which assumes top-hat profiles. Given our formalism, the non-linear halo density can be calculated once the shape of the initial peak's density profile and the shape of the virialized halo's profile are provided. We solve for Δ{sub c} for halos in an Einstein de-Sitter and a ΛCDM universe. As examples, we consider power-law initial profiles as well as spherically averaged peak profiles calculated from the statisticsmore » of a Gaussian random field. We find that, depending on the profiles used, Δ{sub c} is smaller by a factor of a few to as much as a factor of 10 as compared to the density given by the standard calculation ( ≈ 200). Using our results, we show that, for halo finding algorithms that identify halos through an over-density threshold, the halo mass function measured from cosmological simulations can be enhanced at all halo masses by a factor of a few. This difference could be important when using numerical simulations to assess the validity of analytic models of the halo mass function.« less

The numerical and functional responses of a granivorous rodent and the fate of Neotropical tree seeds

USGS Publications Warehouse

Klinger, R.; Rejmanek, M.

2009-01-01

Despite their potential to provide mechanistic explanations of rates of seed dispersal and seed fate, the functional and numerical responses of seed predators have never been explicitly examined within this context. Therefore, we investigated the numerical response of a small-mammal seed predator, Heteromys desmarestianus, to disturbance-induced changes in food availability and evaluated the degree to which removal and fate of seeds of eight tree species in a lowland tropical forest in Belize were related to the functional response of H. desmarestianus to varying seed densities. Mark-recapture trapping was used to estimate abundance of H. desmarestianus in six 0.5-ha grids from July 2000 to September 2002. Fruit availability and seed fate were estimated in each grid, and two experiments nested within the grids were used to determine (1) the form of the functional response for nine levels of fruit density (2-32 fruits/m 2), (2) the removal rate and handling times, and (3) the total proportion of fruits removed. The total proportion of fruits removed was determined primarily by the numerical response of H. desmarestianus to fruit availability, while removal rates and the proportion of seeds eaten or cached were related primarily to the form of the functional response. However, the numerical and functional responses interacted; H. desmarestianus showed strong spatial and temporal numerical responses to total fruit availability, and their density relative to fruit availability resulted in variation in the form of the functional response. Types I, II, and III functional responses were observed, as were density-independent responses, and these responses varied both among and within fruit species. The highest proportions of fruits were eaten when the Type III functional response was detected, which was when fruit availability was high relative to H. desmarestianus population density. Numerous idiosyncratic influences on seed fate have been documented, but our results indicate that shifts in the numerical and functional responses of seed predators to seasonal and interannual variation in seed availability potentially provide a general mechanistic explanation for patterns of removal and fate for vertebrate-dispersed seeds. ?? 2009 by the Ecological Society of America.

Inviscid linear stability analysis of two vertical columns of different densities in a gravitational acceleration field

DOE PAGES

Prathama, Aditya Heru; Pantano, Carlos

2017-08-09

Here, we study the inviscid linear stability of a vertical interface separating two fluids of different densities and subject to a gravitational acceleration field parallel to the interface. In this arrangement, the two free streams are constantly accelerated, which means that the linear stability analysis is not amenable to Fourier or Laplace solution in time. Instead, we derive the equations analytically by the initial-value problem method and express the solution in terms of the well-known parabolic cylinder function. The results, which can be classified as an accelerating Kelvin–Helmholtz configuration, show that even in the presence of surface tension, the interfacemore » is unconditionally unstable at all wavemodes. This is a consequence of the ever increasing momentum of the free streams, as gravity accelerates them indefinitely. The instability can be shown to grow as the exponential of a quadratic function of time.« less

Energy level alignment of self-assembled linear chains of benzenediamine on Au(111) from first principles

NASA Astrophysics Data System (ADS)

Li, Guo; Rangel, Tonatiuh; Liu, Zhen-Fei; Cooper, Valentino R.; Neaton, Jeffrey B.

2016-03-01

Using density functional theory (DFT) with a van der Waals density functional, we calculate the adsorption energetics and geometry of benzenediamine (BDA) molecules on Au(111) surfaces. Our results demonstrate that the reported self-assembled linear chain structure of BDA, stabilized via hydrogen bonds between amine groups, is energetically favored over previously studied monomeric phases. Moreover, using a model, which includes nonlocal polarization effects from the substrate and the neighboring molecules and incorporates many-body perturbation theory calculations within the GW approximation, we obtain approximate self-energy corrections to the DFT highest occupied molecular orbital (HOMO) energy associated with BDA adsorbate phases. We find that, independent of coverage, the HOMO energy of the linear chain phase is lower relative to the Fermi energy than that of the monomer phase, and in good agreement with values measured with ultraviolet photoelectron spectroscopy and x-ray photoelectron spectroscopy.

Deer density and disease prevalence influence transmission of Chronic Wasting Disease in White-tailed Deer

USGS Publications Warehouse

Samuel, Michael D.; Richards, Bryan J.; Storm, Daniel J.; Rolley, Robert E.; Shelton, Paul; Nicholas S. Keuler,; Timothy R. Van Deelen,

2013-01-01

Host-parasite dynamics and strategies for managing infectious diseases of wildlife depend on the functional relationship between disease transmission rates and host density. However, the disease transmission function is rarely known for free-living wildlife, leading to uncertainty regarding the impacts of diseases on host populations and effective control actions. We evaluated the influence of deer density, landscape features, and soil clay content on transmission of chronic wasting disease (CWD) in young (<2-year-old) white-tailed deer (Odocoileus virginianus) in south-central Wisconsin, USA. We evaluated how frequency-dependent, density-dependent, and intermediate transmission models predicted CWD incidence rates in harvested yearling deer. An intermediate transmission model, incorporating both disease prevalence and density of infected deer, performed better than simple density- and frequency-dependent models. Our results indicate a combination of social structure, non-linear relationships between infectious contact and deer density, and distribution of disease among groups are important factors driving CWD infection in young deer. The landscape covariates % deciduous forest cover and forest edge density also were positively associated with infection rates, but soil clay content had no measurable influences on CWD transmission. Lack of strong density-dependent transmission rates indicates that controlling CWD by reducing deer density will be difficult. The consequences of non-linear disease transmission and aggregation of disease on cervid populations deserves further consideration.

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.

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

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

Mardirossian, Narbe; Head-Gordon, Martin

2013-12-18

A 10-parameter, range-separated hybrid (RSH), generalized gradient approximation (GGA) density functional with nonlocal correlation (VV10) is presented in this paper. Instead of truncating the B97-type power series inhomogeneity correction factors (ICF) for the exchange, same-spin correlation, and opposite-spin correlation functionals uniformly, all 16 383 combinations of the linear parameters up to fourth order (m = 4) are considered. These functionals are individually fit to a training set and the resulting parameters are validated on a primary test set in order to identify the 3 optimal ICF expansions. Through this procedure, it is discovered that the functional that performs best onmore » the training and primary test sets has 7 linear parameters, with 3 additional nonlinear parameters from range-separation and nonlocal correlation. The resulting density functional, ωB97X-V, is further assessed on a secondary test set, the parallel-displaced coronene dimer, as well as several geometry datasets. Finally and furthermore, the basis set dependence and integration grid sensitivity of ωB97X-V are analyzed and documented in order to facilitate the use of the functional.« less

Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation

NASA Astrophysics Data System (ADS)

Zhu, Ying; Herbert, John M.

2018-01-01

The "real time" formulation of time-dependent density functional theory (TDDFT) involves integration of the time-dependent Kohn-Sham (TDKS) equation in order to describe the time evolution of the electron density following a perturbation. This approach, which is complementary to the more traditional linear-response formulation of TDDFT, is more efficient for computation of broad-band spectra (including core-excited states) and for systems where the density of states is large. Integration of the TDKS equation is complicated by the time-dependent nature of the effective Hamiltonian, and we introduce several predictor/corrector algorithms to propagate the density matrix, one of which can be viewed as a self-consistent extension of the widely used modified-midpoint algorithm. The predictor/corrector algorithms facilitate larger time steps and are shown to be more efficient despite requiring more than one Fock build per time step, and furthermore can be used to detect a divergent simulation on-the-fly, which can then be halted or else the time step modified.

Dynamic Kerr effect study on six-membered-ring molecular liquids: benzene, 1,3-cyclohexadiene, 1,4-cyclohexadiene, cyclohexene, and cyclohexane.

PubMed

Kakinuma, Shohei; Shirota, Hideaki

2015-04-02

The intermolecular dynamics of five six-membered-ring molecular liquids having different aromaticities-benzene, 1,3-cyclohexadiene, 1,4-cyclohexadiene, cyclohexene, and cyclohexane-measured by femtosecond Raman-induced Kerr effect spectroscopy have been compared in this study. The line shapes of the Fourier transform low-frequency spectra, which arise from the intermolecular vibrational dynamics, are trapezoidal for benzene and 1,3-cyclohexadiene, triangular for 1,4-cyclohexadiene and cyclohexene, and monomodal for cyclohexane. The trapezoidal shapes of the low-frequency spectra of benzene and 1,3-cyclohexadiene are due to the librational motions of their aromatic planar structures, which cause damped nuclear response features. The time integrals of the nuclear responses of the five liquids correlate to the squares of the polarizability anisotropies of the molecules calculated on the basis of density functional theory. The first moments of the low-frequency spectra roughly linearly correlate to the bulk parameters of the square roots of the surface tensions divided by the densities and the square roots of the surface tensions divided by the molecular weights, but the plots for cyclohexene deviate slightly from the correlations. The picosecond overdamped transients of the liquids are well fitted by a biexponential function. The fast time constants of all of the liquids are approximately 1.1-1.4 ps, and they do not obey the Stokes-Einstein-Debye hydrodynamic model. On the other hand, the slow time constants are roughly linearly proportional to the products of the shear viscosities and the molar volumes. The observed intramolecular vibrational modes at less than 700 cm(-1) for all of the liquids are also assigned on the basis of quantum chemistry calculations.

Density Functional Theory Calculations of the Dissociation of H[2] on (100) 2H-MoS[2] Surfaces: A Key Step in the Hydroprocessing of Crude Oil

ERIC Educational Resources Information Center

Todorova, Teodora; Alexiev, Valentin; Weber, Thomas

2006-01-01

Hydrogen activation on the (100) surface of MoS[2] structures was investigated by means of density functional theory calculations. Linear and quadratic synchronous transit methods with a conjugate gradient refinement of the saddle point were used to localize transition states. The calculations include heterolytic and homolytic dissociation of…

Simplified model of statistically stationary spacecraft rotation and associated induced gravity environments

NASA Technical Reports Server (NTRS)

Fichtl, G. H.; Holland, R. L.

1978-01-01

A stochastic model of spacecraft motion was developed based on the assumption that the net torque vector due to crew activity and rocket thruster firings is a statistically stationary Gaussian vector process. The process had zero ensemble mean value, and the components of the torque vector were mutually stochastically independent. The linearized rigid-body equations of motion were used to derive the autospectral density functions of the components of the spacecraft rotation vector. The cross-spectral density functions of the components of the rotation vector vanish for all frequencies so that the components of rotation were mutually stochastically independent. The autospectral and cross-spectral density functions of the induced gravity environment imparted to scientific apparatus rigidly attached to the spacecraft were calculated from the rotation rate spectral density functions via linearized inertial frame to body-fixed principal axis frame transformation formulae. The induced gravity process was a Gaussian one with zero mean value. Transformation formulae were used to rotate the principal axis body-fixed frame to which the rotation rate and induced gravity vector were referred to a body-fixed frame in which the components of the induced gravity vector were stochastically independent. Rice's theory of exceedances was used to calculate expected exceedance rates of the components of the rotation and induced gravity vector processes.

Study on the Electronic Transport Properties of Zigzag GaN Nanotubes

NASA Astrophysics Data System (ADS)

Li, Enling; Wang, Xiqiang; Hou, Liping; Zhao, Danna; Dai, Yuanbin; Wang, Xuewen

2011-02-01

The electronic transport properties of zigzag GaN nanotubes (n, 0) (4 <= n <= 9) have been calculated using the density functional theory and non-equilibrium Green's functions method. Firstly, the density functional theory (DFT) is used to optimize and calculate the electronic structure of GaNNTs (n, 0) (4<=n<=9). Secondly, DFT and non-equilibrium Green function (NEGF) method are also used to predict the electronic transport properties of GaNNTs two-probe system. The results showed: there is a corresponding relation between the electronic transport properties and the valley of state density of each GaNNT. In addition, the volt-ampere curve of GaNNT is approximately linear.

High sensitivity radiochromic film dosimetry using an optical common-mode rejection and a reflective-mode flatbed color scanner.

PubMed

Ohuchi, Hiroko

2007-11-01

A novel method that can greatly improve the dosimetric sensitivity limit of a radiochromic film (RCF) through use of a set of color components, e.g., red and green, outputs from a RGB color scanner has been developed. RCFs are known to have microscopic and macroscopic nonuniformities, which come from the thickness variations in the film's active radiochromic layer and coating. These variations in the response make the optical signal-to-noise ratio lower, resulting in lower film sensitivity. To mitigate the effects of RCF nonuniform response, an optical common-mode rejection (CMR) was developed. The CMR compensates nonuniform response by creating a ratio of the two signals where the factors common to both numerator and denominator cancel out. The CMR scheme was applied to the mathematical operation of creating a ratio using two components, red and green outputs from a scanner. The two light component lights are neighboring wavebands about 100 nm apart and suffer a common fate, with the exception of wavelength-dependent events, having passed together along common attenuation paths. Two types of dose-response curves as a function of delivered dose ranging from 3.7 mGy to 8.1 Gy for 100 kV x-ray beams were obtained with the optical CMR scheme and the conventional analysis method using red component, respectively. In the range of 3.7 mGy to 81 mGy, the optical densities obtained with the optical CMR showed a good consistency among eight measured samples and an improved consistency with a linear fit within 1 standard deviation of each measured optical densities, while those with the conventional analysis exhibited a large discrepancy among eight samples and did not show a consistency with a linear fit.

Nonlinear spherical perturbations in quintessence models of dark energy

NASA Astrophysics Data System (ADS)

Pratap Rajvanshi, Manvendra; Bagla, J. S.

2018-06-01

Observations have confirmed the accelerated expansion of the universe. The accelerated expansion can be modelled by invoking a cosmological constant or a dynamical model of dark energy. A key difference between these models is that the equation of state parameter w for dark energy differs from ‑1 in dynamical dark energy (DDE) models. Further, the equation of state parameter is not constant for a general DDE model. Such differences can be probed using the variation of scale factor with time by measuring distances. Another significant difference between the cosmological constant and DDE models is that the latter must cluster. Linear perturbation analysis indicates that perturbations in quintessence models of dark energy do not grow to have a significant amplitude at small length scales. In this paper we study the response of quintessence dark energy to non-linear perturbations in dark matter. We use a fully relativistic model for spherically symmetric perturbations. In this study we focus on thawing models. We find that in response to non-linear perturbations in dark matter, dark energy perturbations grow at a faster rate than expected in linear perturbation theory. We find that dark energy perturbation remains localised and does not diffuse out to larger scales. The dominant drivers of the evolution of dark energy perturbations are the local Hubble flow and a supression of gradients of the scalar field. We also find that the equation of state parameter w changes in response to perturbations in dark matter such that it also becomes a function of position. The variation of w in space is correlated with density contrast for matter. Variation of w and perturbations in dark energy are more pronounced in response to large scale perturbations in matter while the dependence on the amplitude of matter perturbations is much weaker.

Response of a tethered aerostat to simulated turbulence

NASA Astrophysics Data System (ADS)

Stanney, Keith A.; Rahn, Christopher D.

2006-09-01

Aerostats are lighter-than-air vehicles tethered to the ground by a cable and used for broadcasting, communications, surveillance, and drug interdiction. The dynamic response of tethered aerostats subject to extreme atmospheric turbulence often dictates survivability. This paper develops a theoretical model that predicts the planar response of a tethered aerostat subject to atmospheric turbulence and simulates the response to 1000 simulated hurricane scale turbulent time histories. The aerostat dynamic model assumes the aerostat hull to be a rigid body with non-linear fluid loading, instantaneous weathervaning for planar response, and a continuous tether. Galerkin's method discretizes the coupled aerostat and tether partial differential equations to produce a non-linear initial value problem that is integrated numerically given initial conditions and wind inputs. The proper orthogonal decomposition theorem generates, based on Hurricane Georges wind data, turbulent time histories that possess the sequential behavior of actual turbulence, are spectrally accurate, and have non-Gaussian density functions. The generated turbulent time histories are simulated to predict the aerostat response to severe turbulence. The resulting probability distributions for the aerostat position, pitch angle, and confluence point tension predict the aerostat behavior in high gust environments. The dynamic results can be up to twice as large as a static analysis indicating the importance of dynamics in aerostat modeling. The results uncover a worst case wind input consisting of a two-pulse vertical gust.

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.

Ecological and evolutionary consequences of tri-trophic interactions: Spatial variation and effects of plant density.

PubMed

Abdala-Roberts, Luis; Parra-Tabla, Víctor; Moreira, Xoaquín; Ramos-Zapata, José

2017-02-01

The factors driving variation in species interactions are often unknown, and few studies have made a link between changes in interactions and the strength of selection. We report on spatial variation in functional responses by a seed predator (SP) and its parasitic wasps associated with the herb Ruellia nudiflora . We assessed the influence of plant density on consumer responses and determined whether density effects and spatial variation in functional responses altered natural selection by these consumers on the plant. We established common gardens at two sites in Yucatan, Mexico, and planted R. nudiflora at two densities in each garden. We recorded fruit output and SP and parasitoid attack; calculated relative fitness (seed number) under scenarios of three trophic levels (accounting for SP and parasitoid effects), two trophic levels (accounting for SP but not parasitoid effects), and one trophic level (no consumer effects); and compared selection strength on fruit number under these scenarios across sites and densities. There was spatial variation in SP recruitment, whereby the SP functional response was negatively density-dependent at one site but density-independent at the other; parasitoid responses were density-independent and invariant across sites. Site variation in SP attack led, in turn, to differences in SP selection on fruit output, and parasitoids did not alter SP selection. There were no significant effects of density at either site. Our results provide a link between consumer functional responses and consumer selection on plants, which deepens our understanding of geographic variation in the evolutionary outcomes of multitrophic interactions. © 2017 Botanical Society of America.

Lunar Surface Material - Spacecraft Measurements of Density and Strength

NASA Technical Reports Server (NTRS)

Jaffe, L. D.

1969-01-01

The relation of the density of the lunar surface layer to depth is probably best determined from spacecraft measurements of the bearing capacity as a function of depth. A comparison of these values with laboratory measurements of the bearing capacity of low-cohesion particulate materials as a function of the percentage of solid indicates that the bulk density at the lunar surface is about 1.1 grams per cubic centimeter and that it increases nearly linearly to about 1.6 grams per cubic centimeter at a depth of 5 centimeters.

The correlation function for density perturbations in an expanding universe. I - Linear theory

NASA Technical Reports Server (NTRS)

Mcclelland, J.; Silk, J.

1977-01-01

The evolution of the two-point correlation function for adiabatic density perturbations in the early universe is studied. Analytical solutions are obtained for the evolution of linearized spherically symmetric adiabatic density perturbations and the two-point correlation function for these perturbations in the radiation-dominated portion of the early universe. The results are then extended to the regime after decoupling. It is found that: (1) adiabatic spherically symmetric perturbations comparable in scale with the maximum Jeans length would survive the radiation-dominated regime; (2) irregular fluctuations are smoothed out up to the scale of the maximum Jeans length in the radiation era, but regular fluctuations might survive on smaller scales; (3) in general, the only surviving structures for irregularly shaped adiabatic density perturbations of arbitrary but finite scale in the radiation regime are the size of or larger than the maximum Jeans length in that regime; (4) infinite plane waves with a wavelength smaller than the maximum Jeans length but larger than the critical dissipative damping scale could survive the radiation regime; and (5) black holes would also survive the radiation regime and might accrete sufficient mass after decoupling to nucleate the formation of galaxies.

Flexoelectricity from density-functional perturbation theory

NASA Astrophysics Data System (ADS)

Stengel, Massimiliano

2013-11-01

We derive the complete flexoelectric tensor, including electronic and lattice-mediated effects, of an arbitrary insulator in terms of the microscopic linear response of the crystal to atomic displacements. The basic ingredient, which can be readily calculated from first principles in the framework of density-functional perturbation theory, is the quantum-mechanical probability current response to a long-wavelength acoustic phonon. Its second-order Taylor expansion in the wave vector q around the Γ (q=0) point in the Brillouin zone naturally yields the flexoelectric tensor. At order one in q we recover Martin's theory of piezoelectricity [Martin, Phys. Rev. B 5, 1607 (1972)], thus providing an alternative derivation thereof. To put our derivations on firm theoretical grounds, we perform a thorough analysis of the nonanalytic behavior of the dynamical matrix and other response functions in a vicinity of Γ. Based on this analysis, we find that there is an ambiguity in the specification of the “zero macroscopic field” condition in the flexoelectric case; such arbitrariness can be related to an analytic band-structure term, in close analogy to the theory of deformation potentials. As a by-product, we derive a rigorous generalization of the Cochran-Cowley formula [Cochran and Cowley, J. Phys. Chem. Solids 23, 447 (1962)] to higher orders in q. This can be of great utility in building reliable atomistic models of electromechanical phenomena, as well as for improving the accuracy of the calculation of phonon dispersion curves. Finally, we discuss the physical interpretation of the various contributions to the flexoelectric response, either in the static or dynamic regime, and we relate our findings to earlier theoretical works on the subject.

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.

Burst and inter-burst duration statistics as empirical test of long-range memory in the financial markets

NASA Astrophysics Data System (ADS)

Gontis, V.; Kononovicius, A.

2017-10-01

We address the problem of long-range memory in the financial markets. There are two conceptually different ways to reproduce power-law decay of auto-correlation function: using fractional Brownian motion as well as non-linear stochastic differential equations. In this contribution we address this problem by analyzing empirical return and trading activity time series from the Forex. From the empirical time series we obtain probability density functions of burst and inter-burst duration. Our analysis reveals that the power-law exponents of the obtained probability density functions are close to 3 / 2, which is a characteristic feature of the one-dimensional stochastic processes. This is in a good agreement with earlier proposed model of absolute return based on the non-linear stochastic differential equations derived from the agent-based herding model.

Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra.

PubMed

Hine, N D M; Haynes, P D; Mostofi, A A; Payne, M C

2010-09-21

We present calculations of formation energies of defects in an ionic solid (Al(2)O(3)) extrapolated to the dilute limit, corresponding to a simulation cell of infinite size. The large-scale calculations required for this extrapolation are enabled by developments in the approach to parallel sparse matrix algebra operations, which are central to linear-scaling density-functional theory calculations. The computational cost of manipulating sparse matrices, whose sizes are determined by the large number of basis functions present, is greatly improved with this new approach. We present details of the sparse algebra scheme implemented in the ONETEP code using hierarchical sparsity patterns, and demonstrate its use in calculations on a wide range of systems, involving thousands of atoms on hundreds to thousands of parallel processes.

Study of the scan uniformity from an i-CAT cone beam computed tomography dental imaging system.

PubMed

Bryant, J A; Drage, N A; Richmond, S

2008-10-01

As part of an ongoing programme to improve diagnosis and treatment planning relevant to implant placement, orthodontic treatment and dentomaxillofacial surgery, a study has been made of the spatial accuracy and density response of an i-CAT, a cone beam CT (CBCT) dental imaging system supplied by Imaging Sciences International Inc. Custom-made phantoms using acrylic sheet and water were used for measurements on spatial accuracy, density response and noise. The measurements were made over a period of several months on a clinical machine rather than on a machine dedicated to research. Measurements on a precision grid showed the spatial accuracy to be universally within the tolerance of +/-1 pixel. The density response and the noise in the data were found to depend strongly on the mass in the slice being scanned. The density response was subject to two effects. The first effect changes the whole slice uniformly and linearly depends on the total mass in the slice. The second effect exists when there is mass outside the field of view, dubbed the "exo-mass" effect. This effect lowers the measured CT number rapidly at the scan edge furthest from the exo-mass and raises it on the adjacent edge. The noise also depended quasi-linearly on the mass in the slice. Some general performance rules were drafted to describe these effects and a preliminary correction algorithm was constructed.

Functional response of wolves preying on barren-ground caribou in a multiple-prey ecosystem

USGS Publications Warehouse

Dale, B.W.; Adams, Layne G.; Bowyer, R.T.

1994-01-01

1. We investigated the functional response of wolves (Canis lupus) to varying abundance of ungulate prey to test the hypothesis that switching from alternate prey to preferred prey results in regulation of a caribou (Rangifer tarandus) population at low densities. 2. We determined prey selection, kill rates, and prey abundance for four wolf packs during three 30-day periods in March 1989, March 1990, November 1990, and created a simple discrete model to evaluate the potential for the expected numerical and observed functional responses of wolves to regulate caribou populations. 3. We observed a quickly decelerating type II functional response that, in the absence of numerical response, implicates an anti-regulatory effect of wolf predation on barren-ground caribou dynamics. 4. There was little potential for regulation caused by the multiplicative effect of increasing functional and numerical responses because of presence of alternative prey. This resulted in high wolf:caribou ratios at low prey densities which precluded the effects of an increasing functional response. 5. Inversely density-dependent predation by other predators, such as bears, reduces the potential for predators to regulate caribou populations at low densities, and small reductions in predation by one predator may have disproportionately large effects on the total predation rate.

Nonlinear functional for solvation in Density Functional Theory

NASA Astrophysics Data System (ADS)

Gunceler, Deniz; Sundararaman, Ravishankar; Schwarz, Kathleen; Letchworth-Weaver, Kendra; Arias, T. A.

2013-03-01

Density functional calculations of molecules and surfaces in a liquid can accelerate the development of many technologies ranging from solar energy harvesting to lithium batteries. Such studies require the development of robust functionals describing the liquid. Polarizable continuum models (PCM's) have been applied to some solvated systems; but they do not sufficiently capture solvation effects to describe highly polar systems like surfaces of ionic solids. In this work, we present a nonlinear fluid functional within the framework of Joint Density Functional Theory. The fluid is treated not as a linear dielectric, but as a distribution of dipoles that responds to the solute, which we describe starting from the exact free energy functional for point dipoles. We also show PCM's can be recovered as the linear limit of our functional. Our description is of similar computational cost to PCM's, and captures complex solvation effects like dielectric saturation without requiring new fit parameters. For polar and nonpolar molecules, it achieves millihartree level agreement with experimental solvation energies. Furthermore, our functional now makes it possible to investigate chemistry on the surface of lithium battery materials, which PCM's predict to be unstable. Supported as part of the Energy Materials Center at Cornell, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001086

Size effects on the structural, electronic, and optical properties of (5,0) finite-length carbon nanotube: An ab-initio electronic structure study

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

Tarighi Ahmadpour, Mahdi; Rostamnejadi, Ali; Hashemifar, S. Javad

2016-07-07

We use density functional computations to study the zero temperature structural, electronic, magnetic, and optical properties of (5,0) finite carbon nanotubes (FCNT), with length in the range of 4–44 Å. It is found that the structural and electronic properties of (5,0) FCNTs, in the ground state, converge at a length of about 30 Å, while the excited state properties exhibit long-range edge effects. We discuss that curvature effects enhance energy gap of FCNTs, in contrast to the known trend in the periodic limit. It is seen that compensation of curvature effects in two special small sizes may give rise to spontaneous magnetization.more » The obtained cohesive energies provide some insights into the effects of environment on the growth of FCNTs. The second-order difference of the total energies reveals an important magic size of about 15 Å. The optical and dynamical magnetic responses of the FCNTs to polarized electromagnetic pulses are studied by time dependent density functional theory. The results show that the static and dynamic magnetic properties mainly come from the edge carbon atoms. The optical absorption properties are described in terms of local field effects and characterized by Casida linear response method.« less

The structural, electronic and dynamic properties of the L1{sub 2}- type Co{sub 3}Ti alloy

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

Arikan, Nihat; Özduran, Mustafa

2014-10-06

The structural, electronic and dynamic properties of the cubic Co{sub 3}Ti alloy in L1{sub 2} structure have been investigated using a pseudopotential plane wave (PP-PW) method within the generalized gradient approximation proposed by Perdew–Burke–Ernzerhof (GGA-PBE). The structural properties, including the lattice constant, the bulk modulus and its pressure derivative agree reasonably with the previous results. The density of state (DOS), projected density of state (PDOS) and electronic band structure are also reported. The DOS shows that Co{sub 3}Ti alloy has a metallic character since the energy bands cross the Fermi level. The density of states at Fermi level mainly comesmore » from the Co-3d states. Phonon dispersion curves and their corresponding total densities of states were obtained using a linear response in the framework of the density functional perturbation theory. All computed phonon frequencies are no imaginer and thus, Co{sub 3}Ti alloy is dynamically stable. The zone center phonon modes have been founded to be 9.307, 9.626 and 13.891 THz for Co{sub 3}Ti.« less

Limiting Surface Density Method Adapted to Large Arrays of Heterogeneous Shipping Packages with Nonlinear Responses

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

Stover, Tracy E.; Baker, James S.; Ratliff, Michael D.

The classic Limiting Surface Density (LSD) method is an empirical calculation technique for analyzing and setting mass limits for fissile items in storage arrays. LSD is a desirable method because it can reduce or eliminate the need for lengthy detailed Monte Carlo models of storage arrays. The original (or classic) method was developed based on idealized arrays of bare spherical metal items in air-spaced cubic units in a water-reflected cubic array. In this case, the geometric and material-based surface densities were acceptably correlated by linear functions. Later updates to the method were made to allow for concrete reflection rather thanmore » water, cylindrical masses rather than spheres, different material forms, and noncubic arrays. However, in the intervening four decades since those updates, little work has been done to update the method, especially for use with contemporary highly heterogeneous shipping packages that are noncubic and stored in noncubic arrays. In this work, the LSD method is reevaluated for application to highly heterogeneous shipping packages for fissile material. The package modeled is the 9975 shipping package, currently the primary package used to store fissile material at Savannah River Site’s K-Area Complex. The package is neither cubic nor rectangular but resembles nested cylinders of stainless steel, lead, aluminum, and Celotex. The fissile content is assumed to be a cylinder of plutonium metal. The packages may be arranged in arrays with both an equal number of packages per side (package cubic) and an unequal number of packages per side (noncubic). The cubic arrangements are used to derive the 9975-specific material and geometry constants for the classic linear form LSD method. The linear form of the LSD, with noncubic array adjustment, is applied and evaluated against computational models for these packages to determine the critical unit fissile mass. Sensitivity equations are derived from the classic method, and these are also used to make projections of the critical unit fissile mass. It was discovered that the heterogeneous packages have a nonlinear surface density versus critical mass relationship compared to the acceptably linear response of bare spherical fissile masses. Methodology is developed to address the nonlinear response. In so doing, the solution to the nonlinear LSD method becomes decoupled from the critical mass of a single unit, adding to its flexibility. The ability of the method to predict changes in neutron multiplication due to perturbations in a parameter is examined to provide a basis for analyzing upset conditions. In conclusion, a full rederivation of the classic LSD method from diffusion theory is also included as this was found to be lacking in the available literature.« less

Limiting Surface Density Method Adapted to Large Arrays of Heterogeneous Shipping Packages with Nonlinear Responses

DOE PAGES

Stover, Tracy E.; Baker, James S.; Ratliff, Michael D.; ...

2018-03-02

The classic Limiting Surface Density (LSD) method is an empirical calculation technique for analyzing and setting mass limits for fissile items in storage arrays. LSD is a desirable method because it can reduce or eliminate the need for lengthy detailed Monte Carlo models of storage arrays. The original (or classic) method was developed based on idealized arrays of bare spherical metal items in air-spaced cubic units in a water-reflected cubic array. In this case, the geometric and material-based surface densities were acceptably correlated by linear functions. Later updates to the method were made to allow for concrete reflection rather thanmore » water, cylindrical masses rather than spheres, different material forms, and noncubic arrays. However, in the intervening four decades since those updates, little work has been done to update the method, especially for use with contemporary highly heterogeneous shipping packages that are noncubic and stored in noncubic arrays. In this work, the LSD method is reevaluated for application to highly heterogeneous shipping packages for fissile material. The package modeled is the 9975 shipping package, currently the primary package used to store fissile material at Savannah River Site’s K-Area Complex. The package is neither cubic nor rectangular but resembles nested cylinders of stainless steel, lead, aluminum, and Celotex. The fissile content is assumed to be a cylinder of plutonium metal. The packages may be arranged in arrays with both an equal number of packages per side (package cubic) and an unequal number of packages per side (noncubic). The cubic arrangements are used to derive the 9975-specific material and geometry constants for the classic linear form LSD method. The linear form of the LSD, with noncubic array adjustment, is applied and evaluated against computational models for these packages to determine the critical unit fissile mass. Sensitivity equations are derived from the classic method, and these are also used to make projections of the critical unit fissile mass. It was discovered that the heterogeneous packages have a nonlinear surface density versus critical mass relationship compared to the acceptably linear response of bare spherical fissile masses. Methodology is developed to address the nonlinear response. In so doing, the solution to the nonlinear LSD method becomes decoupled from the critical mass of a single unit, adding to its flexibility. The ability of the method to predict changes in neutron multiplication due to perturbations in a parameter is examined to provide a basis for analyzing upset conditions. In conclusion, a full rederivation of the classic LSD method from diffusion theory is also included as this was found to be lacking in the available literature.« less

Multiscale modeling and computation of optically manipulated nano devices

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

Bao, Gang, E-mail: baog@zju.edu.cn; Liu, Di, E-mail: richardl@math.msu.edu; Luo, Songting, E-mail: luos@iastate.edu

2016-07-01

We present a multiscale modeling and computational scheme for optical-mechanical responses of nanostructures. The multi-physical nature of the problem is a result of the interaction between the electromagnetic (EM) field, the molecular motion, and the electronic excitation. To balance accuracy and complexity, we adopt the semi-classical approach that the EM field is described classically by the Maxwell equations, and the charged particles follow the Schrödinger equations quantum mechanically. To overcome the numerical challenge of solving the high dimensional multi-component many-body Schrödinger equations, we further simplify the model with the Ehrenfest molecular dynamics to determine the motion of the nuclei, andmore » use the Time-Dependent Current Density Functional Theory (TD-CDFT) to calculate the excitation of the electrons. This leads to a system of coupled equations that computes the electromagnetic field, the nuclear positions, and the electronic current and charge densities simultaneously. In the regime of linear responses, the resonant frequencies initiating the out-of-equilibrium optical-mechanical responses can be formulated as an eigenvalue problem. A self-consistent multiscale method is designed to deal with the well separated space scales. The isomerization of azobenzene is presented as a numerical example.« less

An analytical solution for the elastic response to surface loads imposed on a layered, transversely isotropic and self-gravitating Earth

NASA Astrophysics Data System (ADS)

Pan, E.; Chen, J. Y.; Bevis, M.; Bordoni, A.; Barletta, V. R.; Molavi Tabrizi, A.

2015-12-01

We present an analytical solution for the elastic deformation of an elastic, transversely isotropic, layered and self-gravitating Earth by surface loads. We first introduce the vector spherical harmonics to express the physical quantities in the layered Earth. This reduces the governing equations to a linear system of equations for the expansion coefficients. We then solve for the expansion coefficients analytically under the assumption (i.e. approximation) that in the mantle, the density in each layer varies as 1/r (where r is the radial coordinate) while the gravity is constant and that in the core the gravity in each layer varies linearly in r with constant density. These approximations dramatically simplify the subsequent mathematical analysis and render closed-form expressions for the expansion coefficients. We implement our solution in a MATLAB code and perform a benchmark which shows both the correctness of our solution and the implementation. We also calculate the load Love numbers (LLNs) of the PREM Earth for different degrees of the Legendre function for both isotropic and transversely isotropic, layered mantles with different core models, demonstrating for the first time the effect of Earth anisotropy on the LLNs.

The Linear Bias in the Zeldovich Approximation and a Relation between the Number Density and the Linear Bias of Dark Halos

NASA Astrophysics Data System (ADS)

Fan, Zuhui

2000-01-01

The linear bias of the dark halos from a model under the Zeldovich approximation is derived and compared with the fitting formula of simulation results. While qualitatively similar to the Press-Schechter formula, this model gives a better description for the linear bias around the turnaround point. This advantage, however, may be compromised by the large uncertainty of the actual behavior of the linear bias near the turnaround point. For a broad class of structure formation models in the cold dark matter framework, a general relation exists between the number density and the linear bias of dark halos. This relation can be readily tested by numerical simulations. Thus, instead of laboriously checking these models one by one, numerical simulation studies can falsify a whole category of models. The general validity of this relation is important in identifying key physical processes responsible for the large-scale structure formation in the universe.

Delocalization error and "functional tuning" in Kohn-Sham calculations of molecular properties.

PubMed

Autschbach, Jochen; Srebro, Monika

2014-08-19

Kohn-Sham theory (KST) is the "workhorse" of numerical quantum chemistry. This is particularly true for first-principles calculations of ground- and excited-state properties for larger systems, including electronic spectra, electronic dynamic and static linear and higher order response properties (including nonlinear optical (NLO) properties), conformational or dynamic averaging of spectra and response properties, or properties that are affected by the coupling of electron and nuclear motion. This Account explores the sometimes dramatic impact of the delocalization error (DE) and possible benefits from the use of long-range corrections (LC) and "tuning" of functionals in KST calculations of molecular ground-state and response properties. Tuning refers to a nonempirical molecule-specific determination of adjustable parameters in functionals to satisfy known exact conditions, for instance, that the energy of the highest occupied molecular orbital (HOMO) should be equal to the negative vertical ionization potential (IP) or that the energy as a function of fractional electron numbers should afford straight-line segments. The presentation is given from the viewpoint of a chemist interested in computations of a variety of molecular optical and spectroscopic properties and of a theoretician developing methods for computing such properties with KST. In recent years, the use of LC functionals, functional tuning, and quantifying the DE explicitly have provided valuable insight regarding the performance of KST for molecular properties. We discuss a number of different molecular properties, with examples from recent studies from our laboratory and related literature. The selected properties probe different aspects of molecular electronic structure. Electric field gradients and hyperfine coupling constants can be exquisitely sensitive to the DE because it affects the ground-state electron density and spin density distributions. For π-conjugated molecules, it is shown how the DE manifests itself either in too strong or too weak delocalization of localized molecular orbitals (LMOs). Optical rotation is an electric-magnetic linear response property that is calculated in a similar fashion as the electric polarizability, but it is more sensitive to approximations and can benefit greatly from tuning and small DE. Hyperpolarizabilities of π-conjugated "push-pull" systems are examples of NLO properties that can be greatly improved by tuning of range-separated exchange (RSE) functionals, in part due to improved charge-transfer excitation energies. On-going work on band gap predictions is also mentioned. The findings may provide clues for future improvements of KST because different molecular properties exhibit varying sensitivity to approximations in the electronic structure model. The utility of analyzing molecular properties and the impact of the DE in terms of LMOs, representing "chemist's orbitals" such as individual lone pairs and bonds, is highlighted.

Spectral likelihood expansions for Bayesian inference

NASA Astrophysics Data System (ADS)

Nagel, Joseph B.; Sudret, Bruno

2016-03-01

A spectral approach to Bayesian inference is presented. It pursues the emulation of the posterior probability density. The starting point is a series expansion of the likelihood function in terms of orthogonal polynomials. From this spectral likelihood expansion all statistical quantities of interest can be calculated semi-analytically. The posterior is formally represented as the product of a reference density and a linear combination of polynomial basis functions. Both the model evidence and the posterior moments are related to the expansion coefficients. This formulation avoids Markov chain Monte Carlo simulation and allows one to make use of linear least squares instead. The pros and cons of spectral Bayesian inference are discussed and demonstrated on the basis of simple applications from classical statistics and inverse modeling.

Understanding How Kurtosis Is Transferred from Input Acceleration to Stress Response and Its Influence on Fatigue Llife

NASA Technical Reports Server (NTRS)

Kihm, Frederic; Rizzi, Stephen A.; Ferguson, Neil S.; Halfpenny, Andrew

2013-01-01

High cycle fatigue of metals typically occurs through long term exposure to time varying loads which, although modest in amplitude, give rise to microscopic cracks that can ultimately propagate to failure. The fatigue life of a component is primarily dependent on the stress amplitude response at critical failure locations. For most vibration tests, it is common to assume a Gaussian distribution of both the input acceleration and stress response. In real life, however, it is common to experience non-Gaussian acceleration input, and this can cause the response to be non-Gaussian. Examples of non-Gaussian loads include road irregularities such as potholes in the automotive world or turbulent boundary layer pressure fluctuations for the aerospace sector or more generally wind, wave or high amplitude acoustic loads. The paper first reviews some of the methods used to generate non-Gaussian excitation signals with a given power spectral density and kurtosis. The kurtosis of the response is examined once the signal is passed through a linear time invariant system. Finally an algorithm is presented that determines the output kurtosis based upon the input kurtosis, the input power spectral density and the frequency response function of the system. The algorithm is validated using numerical simulations. Direct applications of these results include improved fatigue life estimations and a method to accelerate shaker tests by generating high kurtosis, non-Gaussian drive signals.

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.

Density-matrix renormalization group method for the conductance of one-dimensional correlated systems using the Kubo formula

NASA Astrophysics Data System (ADS)

Bischoff, Jan-Moritz; Jeckelmann, Eric

2017-11-01

We improve the density-matrix renormalization group (DMRG) evaluation of the Kubo formula for the zero-temperature linear conductance of one-dimensional correlated systems. The dynamical DMRG is used to compute the linear response of a finite system to an applied ac source-drain voltage; then the low-frequency finite-system response is extrapolated to the thermodynamic limit to obtain the dc conductance of an infinite system. The method is demonstrated on the one-dimensional spinless fermion model at half filling. Our method is able to replicate several predictions of the Luttinger liquid theory such as the renormalization of the conductance in a homogeneous conductor, the universal effects of a single barrier, and the resonant tunneling through a double barrier.

A Lattice-Misfit-Dependent Damage Model for Non-linear Damage Accumulations Under Monotonous Creep in Single Crystal Superalloys

NASA Astrophysics Data System (ADS)

le Graverend, J.-B.

2018-05-01

A lattice-misfit-dependent damage density function is developed to predict the non-linear accumulation of damage when a thermal jump from 1050 °C to 1200 °C is introduced somewhere in the creep life. Furthermore, a phenomenological model aimed at describing the evolution of the constrained lattice misfit during monotonous creep load is also formulated. The response of the lattice-misfit-dependent plasticity-coupled damage model is compared with the experimental results obtained at 140 and 160 MPa on the first generation Ni-based single crystal superalloy MC2. The comparison reveals that the damage model is well suited at 160 MPa and less at 140 MPa because the transfer of stress to the γ' phase occurs for stresses above 150 MPa which leads to larger variations and, therefore, larger effects of the constrained lattice misfit on the lifetime during thermo-mechanical loading.

Generating log-normal mock catalog of galaxies in redshift space

NASA Astrophysics Data System (ADS)

Agrawal, Aniket; Makiya, Ryu; Chiang, Chi-Ting; Jeong, Donghui; Saito, Shun; Komatsu, Eiichiro

2017-10-01

We present a public code to generate a mock galaxy catalog in redshift space assuming a log-normal probability density function (PDF) of galaxy and matter density fields. We draw galaxies by Poisson-sampling the log-normal field, and calculate the velocity field from the linearised continuity equation of matter fields, assuming zero vorticity. This procedure yields a PDF of the pairwise velocity fields that is qualitatively similar to that of N-body simulations. We check fidelity of the catalog, showing that the measured two-point correlation function and power spectrum in real space agree with the input precisely. We find that a linear bias relation in the power spectrum does not guarantee a linear bias relation in the density contrasts, leading to a cross-correlation coefficient of matter and galaxies deviating from unity on small scales. We also find that linearising the Jacobian of the real-to-redshift space mapping provides a poor model for the two-point statistics in redshift space. That is, non-linear redshift-space distortion is dominated by non-linearity in the Jacobian. The power spectrum in redshift space shows a damping on small scales that is qualitatively similar to that of the well-known Fingers-of-God (FoG) effect due to random velocities, except that the log-normal mock does not include random velocities. This damping is a consequence of non-linearity in the Jacobian, and thus attributing the damping of the power spectrum solely to FoG, as commonly done in the literature, is misleading.

FAST TRACK COMMUNICATION: Variation of equation of state parameters in the Mg2(Si1 - xSnx) alloys

NASA Astrophysics Data System (ADS)

Pulikkotil, J. J.; Alshareef, H. N.; Schwingenschlögl, U.

2010-09-01

Thermoelectric performance peaks up for intermediate Mg2(Si1 - xSnx) alloys, but not for isomorphic and isoelectronic Mg2(Si1 - xGex) alloys. A comparative study of the equation of state parameters is performed using density functional theory, Green's function technique, and the coherent potential approximation. Anomalous variation of the bulk modulus is found in Mg2(Si1 - xSnx) but not in the Mg2(Si1 - xGex) analogs. Assuming a Debye model, linear variations of the unit cell volume and pressure derivative of the bulk modulus suggest that lattice effects are important for the thermoelectric response. From the electronic structure perspective, Mg2(Si1 - xSnx) is distinguished by a strong renormalization of the anion-anion hybridization.

Linear fitting of multi-threshold counting data with a pixel-array detector for spectral X-ray imaging

PubMed Central

Muir, Ryan D.; Pogranichney, Nicholas R.; Muir, J. Lewis; Sullivan, Shane Z.; Battaile, Kevin P.; Mulichak, Anne M.; Toth, Scott J.; Keefe, Lisa J.; Simpson, Garth J.

2014-01-01

Experiments and modeling are described to perform spectral fitting of multi-threshold counting measurements on a pixel-array detector. An analytical model was developed for describing the probability density function of detected voltage in X-ray photon-counting arrays, utilizing fractional photon counting to account for edge/corner effects from voltage plumes that spread across multiple pixels. Each pixel was mathematically calibrated by fitting the detected voltage distributions to the model at both 13.5 keV and 15.0 keV X-ray energies. The model and established pixel responses were then exploited to statistically recover images of X-ray intensity as a function of X-ray energy in a simulated multi-wavelength and multi-counting threshold experiment. PMID:25178010

Linear fitting of multi-threshold counting data with a pixel-array detector for spectral X-ray imaging.

PubMed

Muir, Ryan D; Pogranichney, Nicholas R; Muir, J Lewis; Sullivan, Shane Z; Battaile, Kevin P; Mulichak, Anne M; Toth, Scott J; Keefe, Lisa J; Simpson, Garth J

2014-09-01

Experiments and modeling are described to perform spectral fitting of multi-threshold counting measurements on a pixel-array detector. An analytical model was developed for describing the probability density function of detected voltage in X-ray photon-counting arrays, utilizing fractional photon counting to account for edge/corner effects from voltage plumes that spread across multiple pixels. Each pixel was mathematically calibrated by fitting the detected voltage distributions to the model at both 13.5 keV and 15.0 keV X-ray energies. The model and established pixel responses were then exploited to statistically recover images of X-ray intensity as a function of X-ray energy in a simulated multi-wavelength and multi-counting threshold experiment.

Flexible mechanical metamaterials

NASA Astrophysics Data System (ADS)

Bertoldi, Katia; Vitelli, Vincenzo; Christensen, Johan; van Hecke, Martin

2017-11-01

Mechanical metamaterials exhibit properties and functionalities that cannot be realized in conventional materials. Originally, the field focused on achieving unusual (zero or negative) values for familiar mechanical parameters, such as density, Poisson's ratio or compressibility, but more recently, new classes of metamaterials — including shape-morphing, topological and nonlinear metamaterials — have emerged. These materials exhibit exotic functionalities, such as pattern and shape transformations in response to mechanical forces, unidirectional guiding of motion and waves, and reprogrammable stiffness or dissipation. In this Review, we identify the design principles leading to these properties and discuss, in particular, linear and mechanism-based metamaterials (such as origami-based and kirigami-based metamaterials), metamaterials harnessing instabilities and frustration, and topological metamaterials. We conclude by outlining future challenges for the design, creation and conceptualization of advanced mechanical metamaterials.

Transient response of multidegree-of-freedom linear systems to forcing functions with inequality constraints

NASA Technical Reports Server (NTRS)

Michalopoulos, C. D.

1974-01-01

Optimal control theory is applied to analyze the transient response of discrete linear systems to forcing functions with unknown time dependence but having known bounds. Particular attention is given to forcing functions which include: (1) maximum displacement of any given mass element, (2) maximum relative displacement of any two adjacent masses, and (3) maximum acceleration of a given mass. Linear mechanical systems with an arbitrary number of degrees of freedom and only one forcing function acting are considered. In the general case, the desired forcing function is found to be a function that switches from the upper-to-lower bound and vice-versa at certain moments of time. A general procedure for finding such switching times is set forth.

Effects of optical attenuation, heat diffusion, and acoustic coherence in photoacoustic signals produced by nanoparticles

NASA Astrophysics Data System (ADS)

Alba-Rosales, J. E.; Ramos-Ortiz, G.; Escamilla-Herrera, L. F.; Reyes-Ramírez, B.; Polo-Parada, L.; Gutiérrez-Juárez, G.

2018-04-01

The behavior of the photoacoustic signal produced by nanoparticles as a function of their concentration was studied in detail. As the concentration of nanoparticles is increased in a sample, the peak-to-peak photoacoustic amplitude increases linearly up to a certain value, after which an asymptotic saturated behavior is observed. To elucidate the mechanisms responsible for these observations, we evaluate the effects of nanoparticles concentration, the optical attenuation, and the effects of heat propagation from nano-sources to their surroundings. We found that the saturation effect of the photoacoustic signal as a function of the concentration of nanoparticles is explained by a combination of two different mechanisms. As has been suggested previously, but not modeled correctly, the most important mechanism is attributed to optical attenuation. The second mechanism is due to an interference destructive process attributed to the superimposition of the photoacoustic amplitudes generated for each nanoparticle, and this explanation is reinforced through our experimental and simulations results; based on this, it is found that the linear behavior of the photoacoustic amplitude could be restricted to optical densities ≤0.5.

Optimization of an electromagnetic linear actuator using a network and a finite element model

NASA Astrophysics Data System (ADS)

Neubert, Holger; Kamusella, Alfred; Lienig, Jens

2011-03-01

Model based design optimization leads to robust solutions only if the statistical deviations of design, load and ambient parameters from nominal values are considered. We describe an optimization methodology that involves these deviations as stochastic variables for an exemplary electromagnetic actuator used to drive a Braille printer. A combined model simulates the dynamic behavior of the actuator and its non-linear load. It consists of a dynamic network model and a stationary magnetic finite element (FE) model. The network model utilizes lookup tables of the magnetic force and the flux linkage computed by the FE model. After a sensitivity analysis using design of experiment (DoE) methods and a nominal optimization based on gradient methods, a robust design optimization is performed. Selected design variables are involved in form of their density functions. In order to reduce the computational effort we use response surfaces instead of the combined system model obtained in all stochastic analysis steps. Thus, Monte-Carlo simulations can be applied. As a result we found an optimum system design meeting our requirements with regard to function and reliability.

Caffeine Increases the Linearity of the Visual BOLD Response

PubMed Central

Liu, Thomas T.; Liau, Joy

2009-01-01

Although the blood oxygenation level dependent (BOLD) signal used in most functional magnetic resonance imaging (fMRI) studies has been shown to exhibit nonlinear characteristics, most analyses assume that the BOLD signal responds in a linear fashion to stimulus. This assumption of linearity can lead to errors in the estimation of the BOLD response, especially for rapid event-related fMRI studies. In this study, we used a rapid event-related design and Volterra kernel analysis to assess the effect of a 200 mg oral dose of caffeine on the linearity of the visual BOLD response. The caffeine dose significantly (p < 0.02) increased the linearity of the BOLD response in a sample of 11 healthy volunteers studied on a 3 Tesla MRI system. In addition, the agreement between nonlinear and linear estimates of the hemodynamic response function was significantly increased (p= 0.013) with the caffeine dose. These findings indicate that differences in caffeine usage should be considered as a potential source of bias in the analysis of rapid event-related fMRI studies. PMID:19854278

Accurate evaluation of exchange fields in finite element micromagnetic solvers

NASA Astrophysics Data System (ADS)

Chang, R.; Escobar, M. A.; Li, S.; Lubarda, M. V.; Lomakin, V.

2012-04-01

Quadratic basis functions (QBFs) are implemented for solving the Landau-Lifshitz-Gilbert equation via the finite element method. This involves the introduction of a set of special testing functions compatible with the QBFs for evaluating the Laplacian operator. The results by using QBFs are significantly more accurate than those via linear basis functions. QBF approach leads to significantly more accurate results than conventionally used approaches based on linear basis functions. Importantly QBFs allow reducing the error of computing the exchange field by increasing the mesh density for structured and unstructured meshes. Numerical examples demonstrate the feasibility of the method.

Property Changes in Aqueous Solutions due to Surfactant Treatment of PCE: Implications to Geophysical Measurements

NASA Astrophysics Data System (ADS)

Werkema, D. D.

2007-12-01

Select physicochemical properties of aqueous solutions composed of surfactants, dye, and perchloroethylene (PCE) were evaluated through a response surface quadratic design model of experiment. Nine surfactants, which are conventionally used in the remediation of PCE, were evaluated with varying concentrations of PCE and indicator dyes in aqueous solutions. Two hundred forty experiments were performed using PCE as a numerical factor (coded A) from 0 to 200 parts per million (ppm), dye type (coded B) as a 3-level categorical factor, and surfactant type (coded C) as a 10-level categorical factor. Five responses were measured: temperature (°C), pH, conductivity (μS/cm), dissolved oxygen (DO, mg/L), and density (g/mL). Diagnostics proved a normally distributed predictable response for all measured responses except pH. The Box-Cox plot for transforms recommended a power transform for the conductivity response with lambda (λ) = 0.50, and for the DO response, λ =2.2. The overall mean of the temperature response proved to be a better predictor than the linear model. The conductivity response is best fitted with a linear model using significant coded terms B and C. Both DO and density also showed a linear model with coded terms A, B, and C for DO; and terms A and C for density. Some of the surfactant treatments of PCE significantly alter the conductivity, DO, and density of the aqueous solution. However, the magnitude of the density response is so small that it does not exceed the instrument tolerance. Results for the conductivity and DO responses provide predictive models for the surfactant treatment of PCE and may be useful in determining the potential for geophysically monitoring surfactant enhanced aquifer remediation (SEAR) of PCE. As the aqueous physicochemical properties change due to surfactant remediation efforts, so will the properties of the subsurface pore water which are influential factors in geophysical measurements. Geoelectrical methods are potentially the best suited to measure SEAR alterations in the subsurface because the conductivity of the pore fluid has the largest relative change. This research has provided predictive models for alterations in the physicochemical properties of the pore fluid to SEAR of PCE. Future investigations should address the contribution of the solid matrix in the subsurface and the solid-fluid interaction during SEAR of PCE contamination. Notice: Although this work was reviewed by EPA and approved for publication, it may not necessarily reflect official Agency policy. Mention of trade names or commercial products does not constitute endorsement or recommendation by EPA for use.

Influence of the aggregate state on band structure and optical properties of C60 computed with different methods

NASA Astrophysics Data System (ADS)

Pal, Amrita; Arabnejad, Saeid; Yamashita, Koichi; Manzhos, Sergei

2018-05-01

C60 and C60 based molecules are efficient acceptors and electron transport layers for planar perovskite solar cells. While properties of these molecules are well studied by ab initio methods, those of solid C60, specifically its optical absorption properties, are not. We present a combined density functional theory-Density Functional Tight Binding (DFTB) study of the effect of solid state packing on the band structure and optical absorption of C60. The valence and conduction band edge energies of solid C60 differ on the order of 0.1 eV from single molecule frontier orbital energies. We show that calculations of optical properties using linear response time dependent-DFT(B) or the imaginary part of the dielectric constant (dipole approximation) can result in unrealistically large redshifts in the presence of intermolecular interactions compared to available experimental data. We show that optical spectra computed from the frequency-dependent real polarizability can better reproduce the effect of C60 aggregation on optical absorption, specifically with a generalized gradient approximation functional, and may be more suited to study effects of molecular aggregation.

Simulating the cold dark matter-neutrino dipole with TianNu

DOE PAGES

Inman, Derek; Yu, Hao-Ran; Zhu, Hong-Ming; ...

2017-04-20

Measurements of neutrino mass in cosmological observations rely on two-point statistics that are hindered by significant degeneracies with the optical depth and galaxy bias. The relative velocity effect between cold dark matter and neutrinos induces a large scale dipole in the matter density field and may be able to provide orthogonal constraints to standard techniques. In this paper, we numerically investigate this dipole in the TianNu simulation, which contains cold dark matter and 50 meV neutrinos. We first compute the dipole using a new linear response technique where we treat the displacement caused by the relative velocity as a phasemore » in Fourier space and then integrate the matter power spectrum over redshift. Then, we compute the dipole numerically in real space using the simulation density and velocity fields. We find excellent agreement between the linear response and N-body methods. Finally, utilizing the dipole as an observational tool requires two tracers of the matter distribution that are differently biased with respect to the neutrino density.« less

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.

Skin denervation and its clinical significance in late-stage chronic kidney disease.

PubMed

Chao, Chi-Chao; Wu, Vin-Cent; Tan, Chun-Hsiang; Wang, Yi-Mei; Tseng, Ming-Tsung; Wu, Pei-Chen; Lin, Yea-Huey; Lin, Whei-Min; Wu, Kwan-Dun; Hsieh, Sung-Tsang

2011-02-01

To investigate the skin innervation and its clinical significance in late-stage chronic kidney disease (CKD). Case series. National Taiwan University Hospital, Taipei, Taiwan. Forty consecutive nondiabetic patients with late-stage CKD (14 female and 26 male; mean [SD] age, 60.7 [12.3] years), including 2 cases with stage 3 CKD, 6 with stage 4 CKD, and 32 with stage 5 CKD, ie, end-stage kidney disease. Clinical evaluation of neurological deficits, nerve conduction study, autonomic function tests, and a 3-mm-diameter skin biopsy specimen taken from the distal leg. Quantitation of epidermal innervation, parameters of nerve conduction study, R-R interval variability, and sympathetic skin response. Clinically, 21 patients (52.5%) were symptomatic with paresthesia over the limbs or autonomic symptoms. The intraepidermal nerve fiber (IENF) density was markedly reduced in patients with CKD compared with age- and sex-matched controls (mean [SD], 2.8 [2.0] vs 8.6 [2.8] fibers/mm; P < .001). Skin denervation was observed in 27 patients (67.5%). Fifteen patients (37.5%) had abnormalities on nerve conduction studies, and 29 patients (72.5%) had abnormal results on autonomic function tests. By analysis with multiple regression models, the IENF density was negatively correlated with the duration of renal disease (P = .02). Additionally, the R-R interval variability at rest was linearly correlated with the IENF density (P = .02) and the absence of sympathetic skin responses at the soles was associated with reduced IENF density (P = .03). Small-fiber sensory and autonomic neuropathies constitute the major form of neuropathy in late-stage CKD. Furthermore, skin denervation was associated with the duration of renal disease.

Stochastic response analysis, order reduction, and output feedback controllers for flexible spacecraft

NASA Technical Reports Server (NTRS)

Hablani, H. B.

1985-01-01

Real disturbances and real sensors have finite bandwidths. The first objective of this paper is to incorporate this finiteness in the 'open-loop modal cost analysis' as applied to a flexible spacecraft. Analysis based on residue calculus shows that among other factors, significance of a mode depends on the power spectral density of disturbances and the response spectral density of sensors at the modal frequency. The second objective of this article is to compare performances of an optimal and a suboptimal output feedback controller, the latter based on 'minimum error excitation' of Kosut. Both the performances are found to be nearly the same, leading us to favor the latter technique because it entails only linear computations. Our final objective is to detect an instability due to truncated modes by representing them as a multiplicative and an additive perturbation in a nominal transfer function. In an example problem it is found that this procedure leads to a narrow range of permissible controller gains, and that it labels a wrong mode as a cause of instability. A free beam is used to illustrate the analysis in this work.

Local representation of the electronic dielectric response function

DOE PAGES

Lu, Deyu; Ge, Xiaochuan

2015-12-11

We present a local representation of the electronic dielectric response function, based on a spatial partition of the dielectric response into contributions from each occupied Wannier orbital using a generalized density functional perturbation theory. This procedure is fully ab initio, and therefore allows us to rigorously define local metrics, such as “bond polarizability,” on Wannier centers. We show that the locality of the bare response function is determined by the locality of three quantities: Wannier functions of the occupied manifold, the density matrix, and the Hamiltonian matrix. Furthermore, in systems with a gap, the bare dielectric response is exponentially localized,more » which supports the physical picture of the dielectric response function as a collection of interacting local responses that can be captured by a tight-binding model.« less

Elastic properties and optical absorption studies of mixed alkali borogermanate glasses

NASA Astrophysics Data System (ADS)

Taqiullah, S. M.; Ahmmad, Shaik Kareem; Samee, M. A.; Rahman, Syed

2018-05-01

First time the mixed alkali effect (MAE) has been investigated in the glass system xNa2O-(30-x)Li2O-40B2O3- 30GeO2 (0≤x≤30 mol%) through density and optical absorption studies. The present glasses were prepared by melt quench technique. The density of the present glasses varies non-linearly exhibiting mixed alkali effect. Using the density data, the elastic moduli namely Young's modulus, bulk and shear modulus show strong linear dependence as a function of compositional parameter. From the absorption edge studies, the values of optical band gap energies for all transitions have been evaluated. It was established that the type of electronic transition in the present glass system is indirect allowed. The indirect optical band gap exhibit non-linear behavior with compositional parameter showing the mixed alkali effect.

Density and mechanical properties of calcium aluminate cement

NASA Astrophysics Data System (ADS)

Ahmed, Syed Taqi Uddin; Ahmmad, Shaik Kareem

2018-04-01

Calcium aluminate cements are a special type of cements which have their composition mainly dominated by the presence of Monocalcium Aluminates. In the present paper for the first time we have shown theoretical density and elastic constants for various calcium aluminate cements. The density of the present CAS decrease with aluminates presents in the cement. Using the density data, the elastic moduli namely Young's modulus, bulk and shear modulus show strong linear dependence as a function of compositional parameter.

Zero-field magnetic response functions in Landau levels

PubMed Central

Gao, Yang; Niu, Qian

2017-01-01

We present a fresh perspective on the Landau level quantization rule; that is, by successively including zero-field magnetic response functions at zero temperature, such as zero-field magnetization and susceptibility, the Onsager’s rule can be corrected order by order. Such a perspective is further reinterpreted as a quantization of the semiclassical electron density in solids. Our theory not only reproduces Onsager’s rule at zeroth order and the Berry phase and magnetic moment correction at first order but also explains the nature of higher-order corrections in a universal way. In applications, those higher-order corrections are expected to curve the linear relation between the level index and the inverse of the magnetic field, as already observed in experiments. Our theory then provides a way to extract the correct value of Berry phase as well as the magnetic susceptibility at zero temperature from Landau level fan diagrams in experiments. Moreover, it can be used theoretically to calculate Landau levels up to second-order accuracy for realistic models. PMID:28655849

DOS cones along atomic chains

NASA Astrophysics Data System (ADS)

Kwapiński, Tomasz

2017-03-01

The electron transport properties of a linear atomic chain are studied theoretically within the tight-binding Hamiltonian and the Green’s function method. Variations of the local density of states (DOS) along the chain are investigated. They are crucial in scanning tunnelling experiments and give important insight into the electron transport mechanism and charge distribution inside chains. It is found that depending on the chain parity the local DOS at the Fermi level can form cone-like structures (DOS cones) along the chain. The general condition for the local DOS oscillations is obtained and the linear behaviour of the local density function is confirmed analytically. DOS cones are characterized by a linear decay towards the chain which is in contrast to the propagation properties of charge density waves, end states and Friedel oscillations in one-dimensional systems. We find that DOS cones can appear due to non-resonant electron transport, the spin-orbit scattering or for chains fabricated on a substrate with localized electrons. It is also shown that for imperfect chains (e.g. with a reduced coupling strength between two neighboring sites) a diamond-like structure of the local DOS along the chain appears.

Optical and transport properties of dense liquid silica

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

Qi, Tingting; Millot, Marius; Kraus, Richard G.

2015-06-15

Using density-functional-theory based molecular dynamics and the Kubo-Greenwood linear response theory, we evaluated the high-pressure equation of state and the optical and transport properties of quartz and fused silica shock-compressed to 2000 GPa. The computed Hugoniots and corresponding optical reflectivity values are in very good agreement with published data for quartz, and new data that we obtained on fused silica using magnetically launched flyer plate experiments. The rise of optical reflectivity upon shock compression appears to be primarily a temperature-driven mechanism, which is relatively insensitive to small density variation. We observed that the electrical conductivity does not display Drude-like frequencymore » dependence, especially at lower temperatures. In addition, the Wiedemann-Franz relation between electrical and thermal conductivities was found to be invalid. It suggests that even at three-fold compression, warm dense liquid silica on the Hugoniot curve is still far away from the degenerate limit.« less

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.

Charge-density-shear-moduli relationships in aluminum-lithium alloys.

PubMed

Eberhart, M

2001-11-12

Using the first principles full-potential linear-augmented-Slater-type orbital technique, the energies and charge densities of aluminum and aluminum-lithium supercells have been computed. The experimentally observed increase in aluminum's shear moduli upon alloying with lithium is argued to be the result of predictable changes to aluminum's total charge density, suggesting that simple rules may allow the alloy designer to predict the effects of dilute substitutional elements on alloy elastic response.

Using Stocking or Harvesting to Reverse Period-Doubling Bifurcations in Discrete Population Models

Treesearch

James F. Selgrade

1998-01-01

This study considers a general class of 2-dimensional, discrete population models where each per capita transition function (fitness) depends on a linear combination of the densities of the interacting populations. The fitness functions are either monotone decreasing functions (pioneer fitnesses) or one-humped functions (climax fitnesses). Four sets of necessary...

Reversing Period-Doubling Bifurcations in Models of Population Interactions Using Constant Stocking or Harvesting

Treesearch

James F. Selgrade; James H. Roberds

1998-01-01

This study considers a general class of two-dimensional, discrete population models where each per capita transition function (fitness) depends on a linear combination of the densities of the interacting populations. The fitness functions are either monotone decreasing functions (pioneer fitnesses) or one-humped functions (climax fitnesses). Conditions are derived...

Influence of the local-spin-density correlation functional on the stability of bcc ferromagnetic iron

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

Singh, D.; Clougherty, D.P.; MacLaren, J.M.

1991-10-01

The influence of local-spin-dependent correlation effects on the predicted stable ground-state phase of iron is reexamined with use of general-potential linearized augmented-plane-wave calculations. Differences in the form of the Vosko-Wilk-Nusair (VWN) local-spin-density functional used in previous studies are noted, since in previous studies significant additional approximations were made with respect to those of Vosko, Wilk, and Nusan (Can. J. Phys. 58, 1200 (1980)) and of MacLaren, Clougherty, and Albers (Phys. Rev. B 42, 3205 (1990)). While the results of previous linear muffin-tin orbital calculations using the VWN functional predict a bcc ferromagnetic ground state, the present calculations show that themore » VWN spin-correlation effects fail to stabilize a bcc ground state. Considerable sensitivity to the form of the spin interpolation is found.« less

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.

Response of Soybean to Heterodera glycines Races 1 and 2 in Different Soil Types.

PubMed

Schmitt, D P; Ferris, H; Barker, K R

1987-04-01

Experiments were conducted for 3 years at four locations and 1 year with six soil types at a common location in North Carolina to determine damage and control-cost functions for Heterodera glycines races 1 and 2 on soybean. In the experiments on native loamy sand and sandy soils, tolerance limits for initial population densities were 0 or very low, whereas in a muck, the tolerance limit was 315 eggs/500 cm(3) soil. The aggressive race 2 was more damaging than race 1 in Lakeland sand and Norfolk loamy sand. The crop response was not different between races in the Appling sandy clay loam and Belhaven muck. Soybean yield responses to H. glycines were linear in six soil types in microplots at a common site. The amount of damage varied among these soil types, with lowest yields in the muck because of severe drought stress in this soil. An exponential function adequately described soybean yield response relative to nematode control with increasing rates of aldicarb in Norfolk loamy sand. Treatment with aldicarb in the Lakeland sand decreased the effective egg population of H. glycines but had only a minor effect in the muck.

40 CFR 86.884-11 - Instrument checks.

Code of Federal Regulations, 2014 CFR

2014-07-01

... equipment response of zero; (3) Calibrated neutral density filters having approximately 10, 20, and 40 percent opacity shall be employed to check the linearity of the instrument. The filter(s) shall be... beam of light from the light source emanates, and the recorder response shall be noted. Filters with...

40 CFR 92.122 - Smoke meter calibration.

Code of Federal Regulations, 2014 CFR

2014-07-01

... equipment response of zero; (b) Calibrated neutral density filters having approximately 10, 20, and 40 percent opacity shall be employed to check the linearity of the instrument. The filter(s) shall be... beam of light from the light source emanates, and the recorder response shall be noted. Filters with...

Stomatal Density and Responsiveness of Banana Fruit Stomates

PubMed Central

Johnson, Barbara E.; Brun, W. A.

1966-01-01

Determination of stomatal densities of the banana peel (Musa acuminata L. var Hort. Valery) by microscopic observations showed 30 times fewer stomates on fruit epidermis than found on the banana leaf. Observations also showed that peel stomates were not laid down in a linear pattern as on the leaf. It was demonstrated that stomatal responses occurred in banana fruit. Specific conditions of high humidity and light were necessary for stomatal opening: low humidity and darkness were necessary for closure. Responsiveness of the stomates continued for a considerable length of time after the fruit had been severed from the host. Images PMID:16656239

Global Developmental Change in Processing Time.

ERIC Educational Resources Information Center

Kail, Robert; Park, Young-shin

1992-01-01

Three experiments focused on the function relating children's response time to adults' response time in corresponding conditions. In all experiments, children's response times increased in a linear manner as a function of adults' response times. (BB)

Age-related change in fast adaptation mechanisms measured with the scotopic full-field ERG.

PubMed

Tillman, Megan A; Panorgias, Athanasios; Werner, John S

2016-06-01

To quantify the response dynamics of fast adaptation mechanisms of the scotopic ERG in younger and older adults using full-field m-sequence flash stimulation. Scotopic ERGs were measured for a series of flashes separated by 65 ms over a range of 260 ms in 16 younger (20-26, 22.2 ± 2.1; range mean ±1 SD) and 16 older (65-85, 71.2 ± 7) observers without retinal pathology. A short-wavelength (λ peak = 442 nm) LED was used for scotopic stimulation, and the flashes ranged from 0.0001 to 0.01 cd s m(-2). The complete binary kernel series was derived from the responses to the m-sequence flash stimulation, and the first- and second-order kernel responses were analyzed. The first-order kernel represented the response to a single, isolated flash, while the second-order kernels reflected the adapted flash responses that followed a single flash by one or more base intervals. B-wave amplitudes of the adapted flash responses were measured and plotted as a function of interstimulus interval to describe the recovery of the scotopic ERG. A linear function was fitted to the linear portion of the recovery curve, and the slope of the line was used to estimate the rate of fast adaptation recovery. The amplitudes of the isolated flash responses and rates of scotopic fast adaptation recovery were compared between the younger and older participants using a two-way ANOVA. The isolated flash responses and rates of recovery were found to be significantly lower in the older adults. However, there was no difference between the two age groups in response amplitude or recovery rate after correcting for age-related changes in the density of the ocular media. These results demonstrated that the rate of scotopic fast adaptation recovery of normal younger and older adults is similar when stimuli are equated for retinal illuminance.

Modeling non-linear growth responses to temperature and hydrology in wetland trees

NASA Astrophysics Data System (ADS)

Keim, R.; Allen, S. T.

2016-12-01

Growth responses of wetland trees to flooding and climate variations are difficult to model because they depend on multiple, apparently interacting factors, but are a critical link in hydrological control of wetland carbon budgets. To more generally understand tree growth to hydrological forcing, we modeled non-linear responses of tree ring growth to flooding and climate at sub-annual time steps, using Vaganov-Shashkin response functions. We calibrated the model to six baldcypress tree-ring chronologies from two hydrologically distinct sites in southern Louisiana, and tested several hypotheses of plasticity in wetlands tree responses to interacting environmental variables. The model outperformed traditional multiple linear regression. More importantly, optimized response parameters were generally similar among sites with varying hydrological conditions, suggesting generality to the functions. Model forms that included interacting responses to multiple forcing factors were more effective than were single response functions, indicating the principle of a single limiting factor is not correct in wetlands and both climatic and hydrological variables must be considered in predicting responses to hydrological or climate change.

Radiation-damage-induced transitions in zircon: Percolation theory applied to hardness and elastic moduli as a function of density

NASA Astrophysics Data System (ADS)

Beirau, Tobias; Nix, William D.; Ewing, Rodney C.; Pöllmann, Herbert; Salje, Ekhard K. H.

2018-05-01

Two in literature predicted percolation transitions in radiation-damaged zircon (ZrSiO4) were observed experimentally by measurement of the indentation hardness as a function of density and their correlation with the elastic moduli. Percolations occur near 30% and 70% amorphous fractions, where hardness deviates from its linear correlation with the elastic modulus (E), the shear modulus (G) and the bulk modulus (K). The first percolation point pc1 generates a cusp in the hardness versus density evolution, while the second percolation point is seen as a change of slope.

Azimuthal anisotropy distributions in high-energy collisions

NASA Astrophysics Data System (ADS)

Yan, Li; Ollitrault, Jean-Yves; Poskanzer, Arthur M.

2015-03-01

Elliptic flow in ultrarelativistic heavy-ion collisions results from the hydrodynamic response to the spatial anisotropy of the initial density profile. A long-standing problem in the interpretation of flow data is that uncertainties in the initial anisotropy are mingled with uncertainties in the response. We argue that the non-Gaussianity of flow fluctuations in small systems with large fluctuations can be used to disentangle the initial state from the response. We apply this method to recent measurements of anisotropic flow in Pb+Pb and p+Pb collisions at the LHC, assuming linear response to the initial anisotropy. The response coefficient is found to decrease as the system becomes smaller and is consistent with a low value of the ratio of viscosity over entropy of η / s ≃ 0.19. Deviations from linear response are studied. While they significantly change the value of the response coefficient they do not change the rate of decrease with centrality. Thus, we argue that the estimate of η / s is robust against non-linear effects.

The origin of the flatbed scanner artifacts in radiochromic film dosimetry—key experiments and theoretical descriptions

NASA Astrophysics Data System (ADS)

Schoenfeld, Andreas A.; Wieker, Soeren; Harder, Dietrich; Poppe, Bjoern

2016-11-01

The optical origin of the lateral response and orientation artifacts, which occur when using EBT3 and EBT-XD radiochromic films together with flatbed scanners, has been reinvestigated by experimental and theoretical means. The common feature of these artifacts is the well-known parabolic increase in the optical density OD(x)  =  -log10 I(x)/I 0(x) versus offset x from the scanner midline (Poppinga et al 2014 Med. Phys. 41 021707). This holds for landscape and portrait orientations as well as for the three color channels. Dose-independent optical subjects, such as neutral density filters, linear polarizers, the EBT polyester foil and diffusive glass, also present the parabolic lateral artifact when scanned with a flatbed scanner. The curvature parameter c of the parabola function OD(x)  =  c 0  +  cx 2 is found to be a linear function of the dose, the parameters of which are influenced by the film orientation and film type, EBT3 or EBT-XD. The ubiquitous parabolic shape of function OD(x) is attributed (a) to the optical path-length effect (van Battum et al 2016 Phys. Med. Biol. 61 625-49), due to the increasing obliquity of the optical scanner light associated with increasing offset x from the scanner midline, and (b) and (c) to the partial polarization and scattering of the light leaving the film, which affect the ratio ~I(x)/{{I}0}(x) , thus making OD(x) increase with x 2. The orientation effect results from the changes of effects (b) and (c) associated with turning the film position, and thereby the orientation of the polymer structure of the sensitive film layer. In a comparison of experimental results obtained with selected optical subjects, the relative weights of the contributions of the optical path-length effect and the polarization and scattering of light leaving the films to the lateral response artifact have been estimated to be of the same order of magnitude. Mathematical models of these causes for the parabolic shape of function OD(x) are given as appendices.

The origin of the flatbed scanner artifacts in radiochromic film dosimetry-key experiments and theoretical descriptions.

PubMed

Schoenfeld, Andreas A; Wieker, Soeren; Harder, Dietrich; Poppe, Bjoern

2016-11-07

The optical origin of the lateral response and orientation artifacts, which occur when using EBT3 and EBT-XD radiochromic films together with flatbed scanners, has been reinvestigated by experimental and theoretical means. The common feature of these artifacts is the well-known parabolic increase in the optical density OD(x)  =  -log 10 I(x)/I 0 (x) versus offset x from the scanner midline (Poppinga et al 2014 Med. Phys. 41 021707). This holds for landscape and portrait orientations as well as for the three color channels. Dose-independent optical subjects, such as neutral density filters, linear polarizers, the EBT polyester foil and diffusive glass, also present the parabolic lateral artifact when scanned with a flatbed scanner. The curvature parameter c of the parabola function OD(x)  =  c 0   +  cx 2 is found to be a linear function of the dose, the parameters of which are influenced by the film orientation and film type, EBT3 or EBT-XD. The ubiquitous parabolic shape of function OD(x) is attributed (a) to the optical path-length effect (van Battum et al 2016 Phys. Med. Biol. 61 625-49), due to the increasing obliquity of the optical scanner light associated with increasing offset x from the scanner midline, and (b) and (c) to the partial polarization and scattering of the light leaving the film, which affect the ratio [Formula: see text], thus making OD(x) increase with x 2 . The orientation effect results from the changes of effects (b) and (c) associated with turning the film position, and thereby the orientation of the polymer structure of the sensitive film layer. In a comparison of experimental results obtained with selected optical subjects, the relative weights of the contributions of the optical path-length effect and the polarization and scattering of light leaving the films to the lateral response artifact have been estimated to be of the same order of magnitude. Mathematical models of these causes for the parabolic shape of function OD(x) are given as appendices.

On the Validity of the Streaming Model for the Redshift-Space Correlation Function in the Linear Regime

NASA Astrophysics Data System (ADS)

Fisher, Karl B.

1995-08-01

The relation between the galaxy correlation functions in real-space and redshift-space is derived in the linear regime by an appropriate averaging of the joint probability distribution of density and velocity. The derivation recovers the familiar linear theory result on large scales but has the advantage of clearly revealing the dependence of the redshift distortions on the underlying peculiar velocity field; streaming motions give rise to distortions of θ(Ω0.6/b) while variations in the anisotropic velocity dispersion yield terms of order θ(Ω1.2/b2). This probabilistic derivation of the redshift-space correlation function is similar in spirit to the derivation of the commonly used "streaming" model, in which the distortions are given by a convolution of the real-space correlation function with a velocity distribution function. The streaming model is often used to model the redshift-space correlation function on small, highly nonlinear, scales. There have been claims in the literature, however, that the streaming model is not valid in the linear regime. Our analysis confirms this claim, but we show that the streaming model can be made consistent with linear theory provided that the model for the streaming has the functional form predicted by linear theory and that the velocity distribution is chosen to be a Gaussian with the correct linear theory dispersion.

On the importance of excited state dynamic response electron correlation in polarizable embedding methods.

PubMed

Eriksen, Janus J; Sauer, Stephan P A; Mikkelsen, Kurt V; Jensen, Hans J Aa; Kongsted, Jacob

2012-09-30

We investigate the effect of including a dynamic reaction field at the lowest possible ab inito wave function level of theory, namely the Hartree-Fock (HF) self-consistent field level within the polarizable embedding (PE) formalism. We formulate HF based PE within the linear response theory picture leading to the PE-random-phase approximation (PE-RPA) and bridge the expressions to a second-order polarization propagator approximation (SOPPA) frame such that dynamic reaction field contributions are included at the RPA level in addition to the static response described at the SOPPA level but with HF induced dipole moments. We conduct calculations on para-nitro-aniline and para-nitro-phenolate using said model in addition to dynamic PE-RPA and PE-CAM-B3LYP. We compare the results to recently published PE-CCSD data and demonstrate how the cost effective SOPPA-based model successfully recovers a great portion of the inherent PE-RPA error when the observable is the solvatochromic shift. We furthermore demonstrate that whenever the change in density resulting from the ground state-excited state electronic transition in the solute is not associated with a significant change in the electric field, dynamic response contributions formulated at the HF level of theory manage to capture the majority of the system response originating from derivative densities. Copyright © 2012 Wiley Periodicals, Inc.

Superfluidity in Strongly Interacting Fermi Systems with Applications to Neutron Stars

NASA Astrophysics Data System (ADS)

Khodel, Vladimir

The rotational dynamics and cooling history of neutron stars is influenced by the superfluid properties of nucleonic matter. In this thesis a novel separation technique is applied to the analysis of the gap equation for neutron matter. It is shown that the problem can be recast into two tasks: solving a simple system of linear integral equations for the shape functions of various components of the gap function and solving a system of non-linear algebraic equations for their scale factors. Important simplifications result from the fact that the ratio of the gap amplitude to the Fermi energy provides a small parameter in this problem. The relationship between the analytic structure of the shape functions and the density interval for the existence of superfluid gap is discussed. It is shown that in 1S0 channel the position of the first zero of the shape function gives an estimate of the upper critical density. The relation between the resonant behavior of the two-neutron interaction in this channel and the density dependence of the gap is established. The behavior of the gap in the limits of low and high densities is analyzed. Various approaches to calculation of the scale factors are considered: model cases, angular averaging, and perturbation theory. An optimization-based approach is proposed. The shape functions and scale factors for Argonne υ14 and υ18 potentials are determined in singlet and triplet channels. Dependence of the solution on the value of effective mass and medium polarization is studied.

Classical Testing in Functional Linear Models.

PubMed

Kong, Dehan; Staicu, Ana-Maria; Maity, Arnab

2016-01-01

We extend four tests common in classical regression - Wald, score, likelihood ratio and F tests - to functional linear regression, for testing the null hypothesis, that there is no association between a scalar response and a functional covariate. Using functional principal component analysis, we re-express the functional linear model as a standard linear model, where the effect of the functional covariate can be approximated by a finite linear combination of the functional principal component scores. In this setting, we consider application of the four traditional tests. The proposed testing procedures are investigated theoretically for densely observed functional covariates when the number of principal components diverges. Using the theoretical distribution of the tests under the alternative hypothesis, we develop a procedure for sample size calculation in the context of functional linear regression. The four tests are further compared numerically for both densely and sparsely observed noisy functional data in simulation experiments and using two real data applications.

Classical Testing in Functional Linear Models

PubMed Central

Kong, Dehan; Staicu, Ana-Maria; Maity, Arnab

2016-01-01

We extend four tests common in classical regression - Wald, score, likelihood ratio and F tests - to functional linear regression, for testing the null hypothesis, that there is no association between a scalar response and a functional covariate. Using functional principal component analysis, we re-express the functional linear model as a standard linear model, where the effect of the functional covariate can be approximated by a finite linear combination of the functional principal component scores. In this setting, we consider application of the four traditional tests. The proposed testing procedures are investigated theoretically for densely observed functional covariates when the number of principal components diverges. Using the theoretical distribution of the tests under the alternative hypothesis, we develop a procedure for sample size calculation in the context of functional linear regression. The four tests are further compared numerically for both densely and sparsely observed noisy functional data in simulation experiments and using two real data applications. PMID:28955155

Radiological properties of MAGIC normoxic polymer gel dosimetry

NASA Astrophysics Data System (ADS)

Aljamal, M.; Zakaria, A.; Shamsuddin, S.

2013-04-01

For a polymer gel dosimeter to be of use in radiation dosimetry, it should display water-equivalent radiological properties. In this study, the radiological properties of the MAGIC (Methacrylic and Ascorbic acid in Gelatin Initiated by Copper) normoxic polymer gels were investigated. The mass density (ρ) was determined based on Archimedes' principle. The weight fraction of elemental composition and the effective atomic number (Zeff) were calculated. The electron density was also measured with 90° scattering angle at room temperature. The linear attenuation coefficient (μ) of unirradiated gel, irradiated gel, and water were determined using Am-241 based on narrow beam geometry. Monte Carlo simulation was used to calculate the depth doses response of MAGIC gel and water for 6MV photon beam. The weight fractions of elements composition of MAGIC gel were close to that for water. The mass density was found to be 1027 ± 2 kg m-3, which is also very close to mass density of muscle tissue (1030 kg m-3) and 2.7% higher than that of water. The electron density (ρe) and atomic number (Zeff) were found to be 3.43 × 1029 e m-3 and 7.105, respectively. The electron density measured was 2.6% greater than that for water. The atomic number was very close to that for water. The prepared MAGIC gel was found to be water equivalent based on the study of element composition, mass density, electron density and atomic number. The linear attenuation coefficient of unirradiated gel was very close to that of water. The μ of irradiated gel was found to be linear with dose 2-40 Gy. The depth dose response for MAGIC gel from a 6 MV photon beam had a percentage dose difference to water of less than 1%. Therefore it satisfies the criteria to be a good polymer gel dosimeter for radiotherapy.

Thouless-Valatin rotational moment of inertia from linear response theory

NASA Astrophysics Data System (ADS)

Petrík, Kristian; Kortelainen, Markus

2018-03-01

Spontaneous breaking of continuous symmetries of a nuclear many-body system results in the appearance of zero-energy restoration modes. These so-called spurious Nambu-Goldstone modes represent a special case of collective motion and are sources of important information about the Thouless-Valatin inertia. The main purpose of this work is to study the Thouless-Valatin rotational moment of inertia as extracted from the Nambu-Goldstone restoration mode that results from the zero-frequency response to the total-angular-momentum operator. We examine the role and effects of the pairing correlations on the rotational characteristics of heavy deformed nuclei in order to extend our understanding of superfluidity in general. We use the finite-amplitude method of the quasiparticle random-phase approximation on top of the Skyrme energy density functional framework with the Hartree-Fock-Bogoliubov theory. We have successfully extended this formalism and established a practical method for extracting the Thouless-Valatin rotational moment of inertia from the strength function calculated in the symmetry-restoration regime. Our results reveal the relation between the pairing correlations and the moment of inertia of axially deformed nuclei of rare-earth and actinide regions of the nuclear chart. We have also demonstrated the feasibility of the method for obtaining the moment of inertia for collective Hamiltonian models. We conclude that from the numerical and theoretical perspective, the finite-amplitude method can be widely used to effectively study rotational properties of deformed nuclei within modern density functional approaches.

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.

The f ( R ) halo mass function in the cosmic web

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

Braun-Bates, F. von; Winther, H.A.; Alonso, D.

An important indicator of modified gravity is the effect of the local environment on halo properties. This paper examines the influence of the local tidal structure on the halo mass function, the halo orientation, spin and the concentration-mass relation. We use the excursion set formalism to produce a halo mass function conditional on large-scale structure. Our simple model agrees well with simulations on large scales at which the density field is linear or weakly non-linear. Beyond this, our principal result is that f ( R ) does affect halo abundances, the halo spin parameter and the concentration-mass relationship in anmore » environment-independent way, whereas we find no appreciable deviation from \\text(ΛCDM) for the mass function with fixed environment density, nor the alignment of the orientation and spin vectors of the halo to the eigenvectors of the local cosmic web. There is a general trend for greater deviation from \\text(ΛCDM) in underdense environments and for high-mass haloes, as expected from chameleon screening.« less

Measurement and simulation of lineal energy distribution at the CERN high energy facility with a tissue equivalent proportional counter.

PubMed

Rollet, S; Autischer, M; Beck, P; Latocha, M

2007-01-01

The response of a tissue equivalent proportional counter (TEPC) in a mixed radiation field with a neutron energy distribution similar to the radiation field at commercial flight altitudes has been studied. The measurements have been done at the CERN-EU High-Energy Reference Field (CERF) facility where a well-characterised radiation field is available for intercomparison. The TEPC instrument used by the ARC Seibersdorf Research is filled with pure propane gas at low pressure and can be used to determine the lineal energy distribution of the energy deposition in a mass of gas equivalent to a 2 microm diameter volume of unit density tissue, of similar size to the nuclei of biological cells. The linearity of the detector response was checked both in term of dose and dose rate. The effect of dead-time has been corrected. The influence of the detector exposure location and orientation in the radiation field on the dose distribution was also studied as a function of the total dose. The microdosimetric distribution of the absorbed dose as a function of the lineal energy has been obtained and compared with the same distribution simulated with the FLUKA Monte Carlo transport code. The dose equivalent was calculated by folding this distribution with the quality factor as a function of linear energy transfer. The comparison between the measured and simulated distributions show that they are in good agreement. As a result of this study the detector is well characterised, thanks also to the numerical simulations the instrument response is well understood, and it's currently being used onboard the aircrafts to evaluate the dose to aircraft crew caused by cosmic radiation.

Linear and non-linear infrared response of one-dimensional vibrational Holstein polarons in the anti-adiabatic limit: Optical and acoustical phonon models

NASA Astrophysics Data System (ADS)

Falvo, Cyril

2018-02-01

The theory of linear and non-linear infrared response of vibrational Holstein polarons in one-dimensional lattices is presented in order to identify the spectral signatures of self-trapping phenomena. Using a canonical transformation, the optical response is computed from the small polaron point of view which is valid in the anti-adiabatic limit. Two types of phonon baths are considered: optical phonons and acoustical phonons, and simple expressions are derived for the infrared response. It is shown that for the case of optical phonons, the linear response can directly probe the polaron density of states. The model is used to interpret the experimental spectrum of crystalline acetanilide in the C=O range. For the case of acoustical phonons, it is shown that two bound states can be observed in the two-dimensional infrared spectrum at low temperature. At high temperature, analysis of the time-dependence of the two-dimensional infrared spectrum indicates that bath mediated correlations slow down spectral diffusion. The model is used to interpret the experimental linear-spectroscopy of model α-helix and β-sheet polypeptides. This work shows that the Davydov Hamiltonian cannot explain the observations in the NH stretching range.

Linear free-energy relationships and the density functional theory: an analog of the hammett equation.

PubMed

Simón-Manso, Yamil

2005-03-10

Density functional theory has been applied to describe electronic substituent effects, especially in the pursuit of linear relationships similar to those observed from physical organic chemistry experiments. In particular, analogues for the Hammett equation parameters (sigma, rho) have been developed. Theoretical calculations were performed on several series of organic molecules in order to validate our model and for comparison with experimental results. The trends obtained by Hammett-like relations predicted by the model were found to be in qualitative agreement with the experimental data. The results obtained in this study suggest the applicability of similar correlation analysis based on theoretical methodologies that do not make use of empirical fits to experimental data can be useful in the study of substituent effects in organic chemistry.

Electronic structure and electron momentum densities of Ag2CrO4

NASA Astrophysics Data System (ADS)

Meena, Seema Kumari; Ahuja, B. L.

2018-05-01

We present the first-ever experimental electron momentum density of Ag2CrO4 using 661.65 keV γ-rays from 20 Ci 137Cs source. To validate our experimental data, we have also deduced theoretical Compton profiles, energy bands and density of states using linear combination of atomic orbitals (LCAO) method in the framework of density functional theory. It is seen that the DFT-LDA gives a better agreement with experimental data than free atom model. The energy bands and density of states are also discussed.

A simple model to predict the biodiesel blend density as simultaneous function of blend percent and temperature.

PubMed

Gaonkar, Narayan; Vaidya, R G

2016-05-01

A simple method to estimate the density of biodiesel blend as simultaneous function of temperature and volume percent of biodiesel is proposed. Employing the Kay's mixing rule, we developed a model and investigated theoretically the density of different vegetable oil biodiesel blends as a simultaneous function of temperature and volume percent of biodiesel. Key advantage of the proposed model is that it requires only a single set of density values of components of biodiesel blends at any two different temperatures. We notice that the density of blend linearly decreases with increase in temperature and increases with increase in volume percent of the biodiesel. The lower values of standard estimate of error (SEE = 0.0003-0.0022) and absolute average deviation (AAD = 0.03-0.15 %) obtained using the proposed model indicate the predictive capability. The predicted values found good agreement with the recent available experimental data.

Linear summation of outputs in a balanced network model of motor cortex.

PubMed

Capaday, Charles; van Vreeswijk, Carl

2015-01-01

Given the non-linearities of the neural circuitry's elements, we would expect cortical circuits to respond non-linearly when activated. Surprisingly, when two points in the motor cortex are activated simultaneously, the EMG responses are the linear sum of the responses evoked by each of the points activated separately. Additionally, the corticospinal transfer function is close to linear, implying that the synaptic interactions in motor cortex must be effectively linear. To account for this, here we develop a model of motor cortex composed of multiple interconnected points, each comprised of reciprocally connected excitatory and inhibitory neurons. We show how non-linearities in neuronal transfer functions are eschewed by strong synaptic interactions within each point. Consequently, the simultaneous activation of multiple points results in a linear summation of their respective outputs. We also consider the effects of reduction of inhibition at a cortical point when one or more surrounding points are active. The network response in this condition is linear over an approximately two- to three-fold decrease of inhibitory feedback strength. This result supports the idea that focal disinhibition allows linear coupling of motor cortical points to generate movement related muscle activation patterns; albeit with a limitation on gain control. The model also explains why neural activity does not spread as far out as the axonal connectivity allows, whilst also explaining why distant cortical points can be, nonetheless, functionally coupled by focal disinhibition. Finally, we discuss the advantages that linear interactions at the cortical level afford to motor command synthesis.

Simulations of nanocrystals under pressure: combining electronic enthalpy and linear-scaling density-functional theory.

PubMed

Corsini, Niccolò R C; Greco, Andrea; Hine, Nicholas D M; Molteni, Carla; Haynes, Peter D

2013-08-28

We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure. Based on a definition of the system volume as that enclosed within an electronic density isosurface [M. Cococcioni, F. Mauri, G. Ceder, and N. Marzari, Phys. Rev. Lett. 94, 145501 (2005)], it supports both geometry optimizations and molecular dynamics simulations. We introduce an approach for calibrating the parameters defining the volume in the context of geometry optimizations and discuss their significance. Results in good agreement with simulations using explicit solvents are obtained, validating our approach. Size-dependent pressure-induced structural transformations and variations in the energy gap of hydrogenated silicon nanocrystals are investigated, including one comparable in size to recent experiments. A detailed analysis of the polyamorphic transformations reveals three types of amorphous structures and their persistence on depressurization is assessed.

Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory

NASA Astrophysics Data System (ADS)

Corsini, Niccolò R. C.; Greco, Andrea; Hine, Nicholas D. M.; Molteni, Carla; Haynes, Peter D.

2013-08-01

We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure. Based on a definition of the system volume as that enclosed within an electronic density isosurface [M. Cococcioni, F. Mauri, G. Ceder, and N. Marzari, Phys. Rev. Lett. 94, 145501 (2005)], 10.1103/PhysRevLett.94.145501, it supports both geometry optimizations and molecular dynamics simulations. We introduce an approach for calibrating the parameters defining the volume in the context of geometry optimizations and discuss their significance. Results in good agreement with simulations using explicit solvents are obtained, validating our approach. Size-dependent pressure-induced structural transformations and variations in the energy gap of hydrogenated silicon nanocrystals are investigated, including one comparable in size to recent experiments. A detailed analysis of the polyamorphic transformations reveals three types of amorphous structures and their persistence on depressurization is assessed.

Linearization of Positional Response Curve of a Fiber-optic Displacement Sensor

NASA Astrophysics Data System (ADS)

Babaev, O. G.; Matyunin, S. A.; Paranin, V. D.

2018-01-01

Currently, the creation of optical measuring instruments and sensors for measuring linear displacement is one of the most relevant problems in the area of instrumentation. Fiber-optic contactless sensors based on the magneto-optical effect are of special interest. They are essentially contactless, non-electrical and have a closed optical channel not subject to contamination. The main problem of this type of sensors is the non-linearity of their positional response curve due to the hyperbolic nature of the magnetic field intensity variation induced by moving the magnetic source mounted on the controlled object relative to the sensing element. This paper discusses an algorithmic method of linearizing the positional response curve of fiber-optic displacement sensors in any selected range of the displacements to be measured. The method is divided into two stages: 1 - definition of the calibration function, 2 - measurement and linearization of the positional response curve (including its temperature stabilization). The algorithm under consideration significantly reduces the number of points of the calibration function, which is essential for the calibration of temperature dependence, due to the use of the points that randomly deviate from the grid points with uniform spacing. Subsequent interpolation of the deviating points and piecewise linear-plane approximation of the calibration function reduces the microcontroller storage capacity for storing the calibration function and the time required to process the measurement results. The paper also presents experimental results of testing real samples of fiber-optic displacement sensors.

Diet density during the first week of life: Effects on energy and nitrogen balance characteristics of broiler chickens.

PubMed

Lamot, D M; Sapkota, D; Wijtten, P J A; van den Anker, I; Heetkamp, M J W; Kemp, B; van den Brand, H

2017-07-01

This study aimed to determine effects of diet density on growth performance, energy balance, and nitrogen (N) balance characteristics of broiler chickens during the first wk of life. Effects of diet density were studied using a dose-response design consisting of 5 dietary fat levels (3.5, 7.0, 10.5, 14.0, and 17.5%). The relative difference in dietary energy level was used to increase amino acid levels, mineral levels, and the premix inclusion level at the same ratio. Chickens were housed in open-circuit climate respiration chambers from d 0 to 7 after hatch. Body weight was measured on d 0 and 7, whereas feed intake was determined daily. For calculation of energy balances, O2 and CO2 exchange were measured continuously and all excreta from d 0 to 7 was collected and analyzed at d 7. Average daily gain (ADG) and average daily feed intake (ADFI) decreased linearly (P = 0.047 and P < 0.001, respectively), whereas gain to feed ratio increased (P < 0.001) with increasing diet density. Gross energy (GE) intake and metabolizable energy (ME) intake were not affected by diet density, but the ratio between ME and GE intake decreased linearly with increasing diet density (P = 0.006). Fat, N, and GE efficiencies (expressed as gain per unit of nutrient intake), heat production, and respiratory exchange ratio (CO2 to O2 ratio) decreased linearly (P < 0.001) as diet density increased. Energy retention, N intake, and N retention were not affected by diet density. We conclude that a higher diet density in the first wk of life of broiler chickens did not affect protein and fat retention, whereas the ME to GE ratio decreased linearly with increased diet density. This suggests that diet density appears to affect digestibility rather than utilization of nutrients. © 2017 Poultry Science Association Inc.

Linear Calibration of Radiographic Mineral Density Using Video-Digitizing Methods

NASA Technical Reports Server (NTRS)

Martin, R. Bruce; Papamichos, Thomas; Dannucci, Greg A.

1990-01-01

Radiographic images can provide quantitative as well as qualitative information if they are subjected to densitometric analysis. Using modem video-digitizing techniques, such densitometry can be readily accomplished using relatively inexpensive computer systems. However, such analyses are made more difficult by the fact that the density values read from the radiograph have a complex, nonlinear relationship to bone mineral content. This article derives the relationship between these variables from the nature of the intermediate physical processes, and presents a simple mathematical method for obtaining a linear calibration function using a step wedge or other standard.

Linear Calibration of Radiographic Mineral Density Using Video-Digitizing Methods

NASA Technical Reports Server (NTRS)

Martin, R. Bruce; Papamichos, Thomas; Dannucci, Greg A.

1990-01-01

Radiographic images can provide quantitative as well as qualitative information if they are subjected to densitometric analysis. Using modern video-digitizing techniques, such densitometry can be readily accomplished using relatively inexpensive computer systems. However, such analyses are made more difficult by the fact that the density values read from the radiograph have a complex, nonlinear relationship to bone mineral content. This article derives the relationship between these variables from the nature of the intermediate physical processes, and presents a simple mathematical method for obtaining a linear calibration function using a step wedge or other standard.

Implementation of an approximate self-energy correction scheme in the orthogonalized linear combination of atomic orbitals method of band-structure calculations

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

Gu, Z.; Ching, W.Y.

Based on the Sterne-Inkson model for the self-energy correction to the single-particle energy in the local-density approximation (LDA), we have implemented an approximate energy-dependent and [bold k]-dependent [ital GW] correction scheme to the orthogonalized linear combination of atomic orbital-based local-density calculation for insulators. In contrast to the approach of Jenkins, Srivastava, and Inkson, we evaluate the on-site exchange integrals using the LDA Bloch functions throughout the Brillouin zone. By using a [bold k]-weighted band gap [ital E][sub [ital g

Allan deviation computations of a linear frequency synthesizer system using frequency domain techniques

NASA Technical Reports Server (NTRS)

Wu, Andy

1995-01-01

Allan Deviation computations of linear frequency synthesizer systems have been reported previously using real-time simulations. Even though it takes less time compared with the actual measurement, it is still very time consuming to compute the Allan Deviation for long sample times with the desired confidence level. Also noises, such as flicker phase noise and flicker frequency noise, can not be simulated precisely. The use of frequency domain techniques can overcome these drawbacks. In this paper the system error model of a fictitious linear frequency synthesizer is developed and its performance using a Cesium (Cs) atomic frequency standard (AFS) as a reference is evaluated using frequency domain techniques. For a linear timing system, the power spectral density at the system output can be computed with known system transfer functions and known power spectral densities from the input noise sources. The resulting power spectral density can then be used to compute the Allan Variance at the system output. Sensitivities of the Allan Variance at the system output to each of its independent input noises are obtained, and they are valuable for design trade-off and trouble-shooting.

Water confined in carbon nanotubes: Magnetic response and proton chemical shieldings

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

Huang, P; Schwegler, E; Galli, G

2008-11-14

We study the proton nuclear magnetic resonance ({sup 1}H-NMR) of a model system consisting of liquid water in infinite carbon nanotubes (CNT). Chemical shieldings are evaluated from linear response theory, where the electronic structure is derived from density functional theory (DFT) with plane-wave basis sets and periodic boundary conditions. The shieldings are sampled from trajectories generated via first-principles molecular dynamics simulations at ambient conditions, for water confined in (14,0) and (19,0) CNTs with diameters d = 11 {angstrom} and 14.9 {angstrom}, respectively. We find that confinement within the CNT leads to a large ({approx} -23 ppm) upfield shift relative tomore » bulk liquid water. This shift is a consequence of strongly anisotropic magnetic fields induced in the CNT by an applied magnetic field.« less

Linear and curvilinear correlations of brain gray matter volume and density with age using voxel-based morphometry with the Akaike information criterion in 291 healthy children.

PubMed

Taki, Yasuyuki; Hashizume, Hiroshi; Thyreau, Benjamin; Sassa, Yuko; Takeuchi, Hikaru; Wu, Kai; Kotozaki, Yuka; Nouchi, Rui; Asano, Michiko; Asano, Kohei; Fukuda, Hiroshi; Kawashima, Ryuta

2013-08-01

We examined linear and curvilinear correlations of gray matter volume and density in cortical and subcortical gray matter with age using magnetic resonance images (MRI) in a large number of healthy children. We applied voxel-based morphometry (VBM) and region-of-interest (ROI) analyses with the Akaike information criterion (AIC), which was used to determine the best-fit model by selecting which predictor terms should be included. We collected data on brain structural MRI in 291 healthy children aged 5-18 years. Structural MRI data were segmented and normalized using a custom template by applying the diffeomorphic anatomical registration using exponentiated lie algebra (DARTEL) procedure. Next, we analyzed the correlations of gray matter volume and density with age in VBM with AIC by estimating linear, quadratic, and cubic polynomial functions. Several regions such as the prefrontal cortex, the precentral gyrus, and cerebellum showed significant linear or curvilinear correlations between gray matter volume and age on an increasing trajectory, and between gray matter density and age on a decreasing trajectory in VBM and ROI analyses with AIC. Because the trajectory of gray matter volume and density with age suggests the progress of brain maturation, our results may contribute to clarifying brain maturation in healthy children from the viewpoint of brain structure. Copyright © 2012 Wiley Periodicals, Inc.

Generating log-normal mock catalog of galaxies in redshift space

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

Agrawal, Aniket; Makiya, Ryu; Saito, Shun

We present a public code to generate a mock galaxy catalog in redshift space assuming a log-normal probability density function (PDF) of galaxy and matter density fields. We draw galaxies by Poisson-sampling the log-normal field, and calculate the velocity field from the linearised continuity equation of matter fields, assuming zero vorticity. This procedure yields a PDF of the pairwise velocity fields that is qualitatively similar to that of N-body simulations. We check fidelity of the catalog, showing that the measured two-point correlation function and power spectrum in real space agree with the input precisely. We find that a linear biasmore » relation in the power spectrum does not guarantee a linear bias relation in the density contrasts, leading to a cross-correlation coefficient of matter and galaxies deviating from unity on small scales. We also find that linearising the Jacobian of the real-to-redshift space mapping provides a poor model for the two-point statistics in redshift space. That is, non-linear redshift-space distortion is dominated by non-linearity in the Jacobian. The power spectrum in redshift space shows a damping on small scales that is qualitatively similar to that of the well-known Fingers-of-God (FoG) effect due to random velocities, except that the log-normal mock does not include random velocities. This damping is a consequence of non-linearity in the Jacobian, and thus attributing the damping of the power spectrum solely to FoG, as commonly done in the literature, is misleading.« less

Ab-initio study of electronic structure and elastic properties of ZrC

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

Mund, H. S., E-mail: hmoond@gmail.com; Ahuja, B. L.

2016-05-23

The electronic and elastic properties of ZrC have been investigated using the linear combination of atomic orbitals method within the framework of density functional theory. Different exchange-correlation functionals are taken into account within generalized gradient approximation. We have computed energy bands, density of states, elastic constants, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, lattice parameters and pressure derivative of the bulk modulus by calculating ground state energy of the rock salt structure type ZrC.

Dynamical density functional theory analysis of the laning instability in sheared soft matter.

PubMed

Scacchi, A; Archer, A J; Brader, J M

2017-12-01

Using dynamical density functional theory (DDFT) methods we investigate the laning instability of a sheared colloidal suspension. The nonequilibrium ordering at the laning transition is driven by nonaffine particle motion arising from interparticle interactions. Starting from a DDFT which incorporates the nonaffine motion, we perform a linear stability analysis that enables identification of the regions of parameter space where lanes form. We illustrate our general approach by applying it to a simple one-component fluid of soft penetrable particles.

SU-G-BRB-14: Uncertainty of Radiochromic Film Based Relative Dose Measurements

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

Devic, S; Tomic, N; DeBlois, F

2016-06-15

Purpose: Due to inherently non-linear dose response, measurement of relative dose distribution with radiochromic film requires measurement of absolute dose using a calibration curve following previously established reference dosimetry protocol. On the other hand, a functional form that converts the inherently non-linear dose response curve of the radiochromic film dosimetry system into linear one has been proposed recently [Devic et al, Med. Phys. 39 4850–4857 (2012)]. However, there is a question what would be the uncertainty of such measured relative dose. Methods: If the relative dose distribution is determined going through the reference dosimetry system (conversion of the response bymore » using calibration curve into absolute dose) the total uncertainty of such determined relative dose will be calculated by summing in quadrature total uncertainties of doses measured at a given and at the reference point. On the other hand, if the relative dose is determined using linearization method, the new response variable is calculated as ζ=a(netOD)n/ln(netOD). In this case, the total uncertainty in relative dose will be calculated by summing in quadrature uncertainties for a new response function (σζ) for a given and the reference point. Results: Except at very low doses, where the measurement uncertainty dominates, the total relative dose uncertainty is less than 1% for the linear response method as compared to almost 2% uncertainty level for the reference dosimetry method. The result is not surprising having in mind that the total uncertainty of the reference dose method is dominated by the fitting uncertainty, which is mitigated in the case of linearization method. Conclusion: Linearization of the radiochromic film dose response provides a convenient and a more precise method for relative dose measurements as it does not require reference dosimetry and creation of calibration curve. However, the linearity of the newly introduced function must be verified. Dave Lewis is inventor and runs a consulting company for radiochromic films.« less

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.

Photoabsorption of acridine yellow and proflavin bound to human serum albumin studied by means of quantum mechanics/molecular dynamics.

PubMed

Aidas, Kęstutis; Olsen, Jógvan Magnus H; Kongsted, Jacob; Ågren, Hans

2013-02-21

Attempting to unravel mechanisms in optical probing of proteins, we have performed pilot calculations of two cationic chromophores-acridine yellow and proflavin-located at different binding sites within human serum albumin, including the two primary drug binding sites as well as a heme binding site. The computational scheme adopted involves classical molecular dynamics simulations of the ligands bound to the protein and subsequent linear response polarizable embedding density functional theory calculations of the excitation energies. A polarizable embedding potential consisting of point charges fitted to reproduce the electrostatic potential and isotropic atomic polarizabilities computed individually for every residue of the protein was used in the linear response calculations. Comparing the calculated aqueous solution-to-protein shifts of maximum absorption energies to available experimental data, we concluded that the cationic proflavin chromophore is likely not to bind albumin at its drug binding site 1 nor at its heme binding site. Although agreement with experimental data could only be obtained in qualitative terms, our results clearly indicate that the difference in optical response of the two probes is due to deprotonation, and not, as earlier suggested, to different binding sites. The ramifications of this finding for design of molecular probes targeting albumin or other proteins is briefly discussed.

Triphenylamine Derived 3-Acetyl and 3-Benzothiazolyl Bis and Tris Coumarins: Synthesis, Photophysical and DFT Assisted Hyperpolarizability Study

NASA Astrophysics Data System (ADS)

Erande, Yogesh; Kothavale, Shantaram; Sreenath, Mavila C.; Chitrambalam, Subramaniyan; Joe, Isaac H.; Sekar, Nagaiyan

2018-02-01

Triphenylamine derived bis- and tris-branched donor-pi-acceptor coumarins with acetyl and benzothiazolyl acceptors are studied for their linear and nonlinear optical properties that originate from their photophysical and molecular structure. Plots of solvent polarities versus the Stokes shift, frontier molecular orbital analysis and Generalised Mulliken Hush analysis have established their strong charge transfer character supported by the strong emission solvatochromism of these chromophores. On the basis of excited state intramolecular charge transfer, the first-, second- and third-order polarizability of these dyes are determined by a solvatochromic method and supported by density functional theory calculations using CAM-B3LYP/6-31g(d). Compared to the acetyl group, the benzothiazolyl group is a strong acceptor, and its corresponding derivatives show enhanced absorption, emission maxima and non-linear optical response. Bond length alternation and bond order alternation analysis reveals that these chromophores approach the cyanine-like framework which is responsible for maximum perturbation to produce high nonlinear optical response. Third order nonlinear susceptibility for dyes 1 and 2 is determined by Z-scan measurement. All of these methods are used to determine the nonlinear optical properties, and thermogravimetric analysis suggests that these chromophores are thermally robust and efficient nonlinear optical materials.

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.

Many-body Green’s function theory for electron-phonon interactions: The Kadanoff-Baym approach to spectral properties of the Holstein dimer

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

Säkkinen, Niko; Peng, Yang; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin-Dahlem

2015-12-21

We present a Kadanoff-Baym formalism to study time-dependent phenomena for systems of interacting electrons and phonons in the framework of many-body perturbation theory. The formalism takes correctly into account effects of the initial preparation of an equilibrium state and allows for an explicit time-dependence of both the electronic and phononic degrees of freedom. The method is applied to investigate the charge neutral and non-neutral excitation spectra of a homogeneous, two-site, two-electron Holstein model. This is an extension of a previous study of the ground state properties in the Hartree (H), partially self-consistent Born (Gd) and fully self-consistent Born (GD) approximationsmore » published in Säkkinen et al. [J. Chem. Phys. 143, 234101 (2015)]. Here, the homogeneous ground state solution is shown to become unstable for a sufficiently strong interaction while a symmetry-broken ground state solution is shown to be stable in the Hartree approximation. Signatures of this instability are observed for the partially self-consistent Born approximation but are not found for the fully self-consistent Born approximation. By understanding the stability properties, we are able to study the linear response regime by calculating the density-density response function by time-propagation. This amounts to a solution of the Bethe-Salpeter equation with a sophisticated kernel. The results indicate that none of the approximations is able to describe the response function during or beyond the bipolaronic crossover for the parameters investigated. Overall, we provide an extensive discussion on when the approximations are valid and how they fail to describe the studied exact properties of the chosen model system.« less

A Patch Density Recommendation based on Convergence Studies for Vehicle Panel Vibration Response resulting from Excitation by a Diffuse Acoustic Field

NASA Technical Reports Server (NTRS)

Smith, Andrew; LaVerde, Bruce; Jones, Douglas; Towner, Robert; Hunt, Ron

2013-01-01

Fluid structural interaction problems that estimate panel vibration from an applied pressure field excitation are quite dependent on the spatial correlation of the pressure field. There is a danger of either over estimating a low frequency response or under predicting broad band panel response in the more modally dense bands if the pressure field spatial correlation is not accounted for adequately. Even when the analyst elects to use a fitted function for the spatial correlation an error may be introduced if the choice of patch density is not fine enough to represent the more continuous spatial correlation function throughout the intended frequency range of interest. Both qualitative and quantitative illustrations evaluating the adequacy of different patch density assumptions to approximate the fitted spatial correlation function are provided. The actual response of a typical vehicle panel system is then evaluated in a convergence study where the patch density assumptions are varied over the same finite element model. The convergence study results are presented illustrating the impact resulting from a poor choice of patch density. The fitted correlation function used in this study represents a Diffuse Acoustic Field (DAF) excitation of the panel to produce vibration response.

Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT.

PubMed

Ringe, Stefan; Oberhofer, Harald; Hille, Christoph; Matera, Sebastian; Reuter, Karsten

2016-08-09

The size-modified Poisson-Boltzmann (MPB) equation is an efficient implicit solvation model which also captures electrolytic solvent effects. It combines an account of the dielectric solvent response with a mean-field description of solvated finite-sized ions. We present a general solution scheme for the MPB equation based on a fast function-space-oriented Newton method and a Green's function preconditioned iterative linear solver. In contrast to popular multigrid solvers, this approach allows us to fully exploit specialized integration grids and optimized integration schemes. We describe a corresponding numerically efficient implementation for the full-potential density-functional theory (DFT) code FHI-aims. We show that together with an additional Stern layer correction the DFT+MPB approach can describe the mean activity coefficient of a KCl aqueous solution over a wide range of concentrations. The high sensitivity of the calculated activity coefficient on the employed ionic parameters thereby suggests to use extensively tabulated experimental activity coefficients of salt solutions for a systematic parametrization protocol.

Time-resolved spectroscopy at surfaces and adsorbate dynamics: Insights from a model-system approach

NASA Astrophysics Data System (ADS)

Boström, Emil; Mikkelsen, Anders; Verdozzi, Claudio

2016-05-01

We introduce a model description of femtosecond laser induced desorption at surfaces. The substrate part of the system is taken into account as a (possibly semi-infinite) linear chain. Here, being especially interested in the early stages of dissociation, we consider a finite-size implementation of the model (i.e., a finite substrate), for which an exact numerical solution is possible. By time-evolving the many-body wave function, and also using results from a time-dependent density functional theory description for electron-nuclear systems, we analyze the competition between several surface-response mechanisms and electronic correlations in the transient and longer time dynamics under the influence of dipole-coupled fields. Our model allows us to explore how coherent multiple-pulse protocols can impact desorption in a variety of prototypical experiments.

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.

Effects of feeding diets varying in energy and nutrient density to Hy-Line W-36 laying hens on production performance and economics.

PubMed

dePersio, S; Utterback, P L; Utterback, C W; Rochell, S J; O'Sullivan, N; Bregendahl, K; Arango, J; Parsons, C M; Koelkebeck, K W

2015-02-01

The objectives of this study were to evaluate the effects of feeding 5 different energy and nutrient dense diets to Hy-Line W-36 hens on long-term performance and economics. A total of 480 19 wk old Hy-Line W-36 Single Comb White Leghorn hens were weighed and randomly allocated to 6 replicate groups of 16 hens each (2 adjacent cages containing 8 hens per cage, 60.9×58.4 cm) per dietary treatment in a randomized complete block design. The hens were fed 5 treatment diets formulated to contain 85, 90, 95, 100, and 105% of the energy and nutrient recommendations stated in the 2009 Hy-Line Variety W-36 Commercial Management Guide. Production performance was measured for 52 wk from 19 to 70 wk age. Over the course of the trial, a significant increasing linear response to increasing energy and nutrient density was seen for hen-day egg production, egg weight, egg mass, feed efficiency, energy intake, and body weight (BW). Feed intake showed no significant linear level response to increasing energy and nutrient density except during the early production cycle. No consistent responses were noted for egg quality, percent yolk, and percent egg solids throughout the study. Significant linear responses due to energy and nutrient density were seen for egg income, feed cost, and income minus feed cost. In general, as energy and nutrient density increased, egg income and feed cost per hen increased, but income minus feed cost decreased. Overall, these results indicate that feeding Hy-Line W-36 hens increasing energy and nutrient-dense diets will increase egg production, egg weight, egg mass, feed efficiency, energy intake, BW, egg income, and feed cost, but decrease egg income minus feed cost. However, these benefits do not take effect in early production and seem to be most effective in later stages of the production cycle, perhaps "priming" the birds for better egg-production persistency with age. © 2015 Poultry Science Association Inc.

Development and validation of a subject-specific finite element model of the functional spinal unit to predict vertebral strength.

PubMed

Lee, Chu-Hee; Landham, Priyan R; Eastell, Richard; Adams, Michael A; Dolan, Patricia; Yang, Lang

2017-09-01

Finite element models of an isolated vertebral body cannot accurately predict compressive strength of the spinal column because, in life, compressive load is variably distributed across the vertebral body and neural arch. The purpose of this study was to develop and validate a patient-specific finite element model of a functional spinal unit, and then use the model to predict vertebral strength from medical images. A total of 16 cadaveric functional spinal units were scanned and then tested mechanically in bending and compression to generate a vertebral wedge fracture. Before testing, an image processing and finite element analysis framework (SpineVox-Pro), developed previously in MATLAB using ANSYS APDL, was used to generate a subject-specific finite element model with eight-node hexahedral elements. Transversely isotropic linear-elastic material properties were assigned to vertebrae, and simple homogeneous linear-elastic properties were assigned to the intervertebral disc. Forward bending loading conditions were applied to simulate manual handling. Results showed that vertebral strengths measured by experiment were positively correlated with strengths predicted by the functional spinal unit finite element model with von Mises or Drucker-Prager failure criteria ( R 2  = 0.80-0.87), with areal bone mineral density measured by dual-energy X-ray absorptiometry ( R 2  = 0.54) and with volumetric bone mineral density from quantitative computed tomography ( R 2  = 0.79). Large-displacement non-linear analyses on all specimens did not improve predictions. We conclude that subject-specific finite element models of a functional spinal unit have potential to estimate the vertebral strength better than bone mineral density alone.

Daubechies wavelets for linear scaling density functional theory.

PubMed

Mohr, Stephan; Ratcliff, Laura E; Boulanger, Paul; Genovese, Luigi; Caliste, Damien; Deutsch, Thierry; Goedecker, Stefan

2014-05-28

We demonstrate that Daubechies wavelets can be used to construct a minimal set of optimized localized adaptively contracted basis functions in which the Kohn-Sham orbitals can be represented with an arbitrarily high, controllable precision. Ground state energies and the forces acting on the ions can be calculated in this basis with the same accuracy as if they were calculated directly in a Daubechies wavelets basis, provided that the amplitude of these adaptively contracted basis functions is sufficiently small on the surface of the localization region, which is guaranteed by the optimization procedure described in this work. This approach reduces the computational costs of density functional theory calculations, and can be combined with sparse matrix algebra to obtain linear scaling with respect to the number of electrons in the system. Calculations on systems of 10,000 atoms or more thus become feasible in a systematic basis set with moderate computational resources. Further computational savings can be achieved by exploiting the similarity of the adaptively contracted basis functions for closely related environments, e.g., in geometry optimizations or combined calculations of neutral and charged systems.

Characterization of high density SiPM non-linearity and energy resolution for prompt gamma imaging applications

NASA Astrophysics Data System (ADS)

Regazzoni, V.; Acerbi, F.; Cozzi, G.; Ferri, A.; Fiorini, C.; Paternoster, G.; Piemonte, C.; Rucatti, D.; Zappalà, G.; Zorzi, N.; Gola, A.

2017-07-01

Fondazione Bruno Kessler (FBK) (Trento, Italy) has recently introduced High Density (HD) and Ultra High-Density (UHD) SiPMs, featuring very small micro-cell pitch. The high cell density is a very important factor to improve the linearity of the SiPM in high-dynamic-range applications, such as the scintillation light readout in high-energy gamma-ray spectroscopy and in prompt gamma imaging for proton therapy. The energy resolution at high energies is a trade-off between the excess noise factor caused by the non-linearity of the SiPM and the photon detection efficiency of the detector. To study these effects, we developed a new setup that simulates the LYSO light emission in response to gamma photons up to 30 MeV, using a pulsed light source. We measured the non-linearity and energy resolution vs. energy of the FBK RGB-HD e RGB-UHD SiPM technologies. We considered five different cell sizes, ranging from 10 μm up to 25 μm. With the UHD technology we were able to observe a remarkable reduction of the SiPM non-linearity, less than 5% at 5 MeV with 10 μm cells, which should be compared to a non-linearity of 50% with 25 μm-cell HD-SiPMs. With the same setup, we also measured the different components of the energy resolution (intrinsic, statistical, detector and electronic noise) vs. cell size, over-voltage and energy and we separated the different sources of excess noise factor.

Identification of Linear and Nonlinear Aerodynamic Impulse Responses Using Digital Filter Techniques

NASA Technical Reports Server (NTRS)

Silva, Walter A.

1997-01-01

This paper discusses the mathematical existence and the numerically-correct identification of linear and nonlinear aerodynamic impulse response functions. Differences between continuous-time and discrete-time system theories, which permit the identification and efficient use of these functions, will be detailed. Important input/output definitions and the concept of linear and nonlinear systems with memory will also be discussed. It will be shown that indicial (step or steady) responses (such as Wagner's function), forced harmonic responses (such as Theodorsen's function or those from doublet lattice theory), and responses to random inputs (such as gusts) can all be obtained from an aerodynamic impulse response function. This paper establishes the aerodynamic impulse response function as the most fundamental, and, therefore, the most computationally efficient, aerodynamic function that can be extracted from any given discrete-time, aerodynamic system. The results presented in this paper help to unify the understanding of classical two-dimensional continuous-time theories with modern three-dimensional, discrete-time theories. First, the method is applied to the nonlinear viscous Burger's equation as an example. Next the method is applied to a three-dimensional aeroelastic model using the CAP-TSD (Computational Aeroelasticity Program - Transonic Small Disturbance) code and then to a two-dimensional model using the CFL3D Navier-Stokes code. Comparisons of accuracy and computational cost savings are presented. Because of its mathematical generality, an important attribute of this methodology is that it is applicable to a wide range of nonlinear, discrete-time problems.

Identification of Linear and Nonlinear Aerodynamic Impulse Responses Using Digital Filter Techniques

NASA Technical Reports Server (NTRS)

Silva, Walter A.

1997-01-01

This paper discusses the mathematical existence and the numerically-correct identification of linear and nonlinear aerodynamic impulse response functions. Differences between continuous-time and discrete-time system theories, which permit the identification and efficient use of these functions, will be detailed. Important input/output definitions and the concept of linear and nonlinear systems with memory will also be discussed. It will be shown that indicial (step or steady) responses (such as Wagner's function), forced harmonic responses (such as Tbeodorsen's function or those from doublet lattice theory), and responses to random inputs (such as gusts) can all be obtained from an aerodynamic impulse response function. This paper establishes the aerodynamic impulse response function as the most fundamental, and, therefore, the most computationally efficient, aerodynamic function that can be extracted from any given discrete-time, aerodynamic system. The results presented in this paper help to unify the understanding of classical two-dimensional continuous-time theories with modem three-dimensional, discrete-time theories. First, the method is applied to the nonlinear viscous Burger's equation as an example. Next the method is applied to a three-dimensional aeroelastic model using the CAP-TSD (Computational Aeroelasticity Program - Transonic Small Disturbance) code and then to a two-dimensional model using the CFL3D Navier-Stokes code. Comparisons of accuracy and computational cost savings are presented. Because of its mathematical generality, an important attribute of this methodology is that it is applicable to a wide range of nonlinear, discrete-time problems.

Threshold foraging behavior of baleen whales

USGS Publications Warehouse

Piatt, John F.; Methven, David A.

1992-01-01

We conducted hydroacoustic surveys for capelin Mallotus villosus in Witless Bay, Newfoundland, Canada, on 61 days during the summers of 1983 to 1985. On 32 of those days in whlch capelin surveys were conducted, we observed a total of 129 baleen whales - Including 93 humpback Megaptera novaeangliae, 31 minke Balaenoptera acutorostrata and 5 fin whales B. phvsalus. Although a few whales were observed when capelin schools were scarce, the majority (96%) of whales were observed when mean daily capelin densities exceeded 5 schools per linear km surveyed (range of means over 3 yr: 0.0 to 14.0 schools km-1). Plots of daily whale abundance (no. h-1 surveyed) vs daily capelin school density (mean no. schools km-1 surveyed) in each summer revealed that baleen whales have a threshold foraging response to capelin density. Thresholds were estimated using a simple itterative step-function model. Foraging thresholds of baleen whales (7.3, 5.0, and 5.8 schools km-1) varied between years in relation to the overall abundance of capelin schools in the study area during summer (means of 7.2, 3.3, and 5.3 schools km-1, respectively).

Persistent Spin Current in a Hard-Wall Confining Quantum Wire with Weak Dresselhaus Spin-Orbit Coupling

NASA Astrophysics Data System (ADS)

Fu, Xi; Zhou, Guang-Hui

2009-02-01

We investigate theoretically the spin current in a quantum wire with weak Dresselhaus spin-orbit coupling connected to two normal conductors. Both the quantum wire and conductors are described by a hard-wall confining potential. Using the electron wave-functions in the quantum wire and a new definition of spin current, we have calculated the elements of linear spin current density js,xiT and js,yiT (i = x, y, z). We find that the elements jTs,xx and jTs,yy have a antisymmetrical relation and the element jTs,yz has the same amount level as js,xxT and js,yyT. We also find a net linear spin current density, which has peaks at the center of quantum wire. The net linear spin current can induce a linear electric field, which may imply a way of spin current detection.

Improving CTIPe neutral density response and recovery during geomagnetic storms

NASA Astrophysics Data System (ADS)

Fedrizzi, M.; Fuller-Rowell, T. J.; Codrescu, M.; Mlynczak, M. G.; Marsh, D. R.

2013-12-01

The temperature of the Earth's thermosphere can be substantially increased during geomagnetic storms mainly due to high-latitude Joule heating induced by magnetospheric convection and auroral particle precipitation. Thermospheric heating increases atmospheric density and the drag on low-Earth orbiting satellites. The main cooling mechanism controlling the recovery of neutral temperature and density following geomagnetic activity is infrared emission from nitric oxide (NO) at 5.3 micrometers. NO is produced by both solar and auroral activity, the first due to solar EUV and X-rays the second due to dissociation of N2 by particle precipitation, and has a typical lifetime of 12 to 24 hours in the mid and lower thermosphere. NO cooling in the thermosphere peaks between 150 and 200 km altitude. In this study, a global, three-dimensional, time-dependent, non-linear coupled model of the thermosphere, ionosphere, plasmasphere, and electrodynamics (CTIPe) is used to simulate the response and recovery timescales of the upper atmosphere following geomagnetic activity. CTIPe uses time-dependent estimates of NO obtained from Marsh et al. [2004] empirical model based on Student Nitric Oxide Explorer (SNOE) satellite data rather than solving for minor species photochemistry self-consistently. This empirical model is based solely on SNOE observations, when Kp rarely exceeded 5. During conditions between Kp 5 and 9, a linear extrapolation has been used. In order to improve the accuracy of the extrapolation algorithm, CTIPe model estimates of global NO cooling have been compared with the NASA TIMED/SABER satellite measurements of radiative power at 5.3 micrometers. The comparisons have enabled improvement in the timescale for neutral density response and recovery during geomagnetic storms. CTIPe neutral density response and recovery rates are verified by comparison CHAMP satellite observations.

AESOP- INTERACTIVE DESIGN OF LINEAR QUADRATIC REGULATORS AND KALMAN FILTERS

NASA Technical Reports Server (NTRS)

Lehtinen, B.

1994-01-01

AESOP was developed to solve a number of problems associated with the design of controls and state estimators for linear time-invariant systems. The systems considered are modeled in state-variable form by a set of linear differential and algebraic equations with constant coefficients. Two key problems solved by AESOP are the linear quadratic regulator (LQR) design problem and the steady-state Kalman filter design problem. AESOP is designed to be used in an interactive manner. The user can solve design problems and analyze the solutions in a single interactive session. Both numerical and graphical information are available to the user during the session. The AESOP program is structured around a list of predefined functions. Each function performs a single computation associated with control, estimation, or system response determination. AESOP contains over sixty functions and permits the easy inclusion of user defined functions. The user accesses these functions either by inputting a list of desired functions in the order they are to be performed, or by specifying a single function to be performed. The latter case is used when the choice of function and function order depends on the results of previous functions. The available AESOP functions are divided into several general areas including: 1) program control, 2) matrix input and revision, 3) matrix formation, 4) open-loop system analysis, 5) frequency response, 6) transient response, 7) transient function zeros, 8) LQR and Kalman filter design, 9) eigenvalues and eigenvectors, 10) covariances, and 11) user-defined functions. The most important functions are those that design linear quadratic regulators and Kalman filters. The user interacts with AESOP when using these functions by inputting design weighting parameters and by viewing displays of designed system response. Support functions obtain system transient and frequency responses, transfer functions, and covariance matrices. AESOP can also provide the user with open-loop system information including stability, controllability, and observability. The AESOP program is written in FORTRAN IV for interactive execution and has been implemented on an IBM 3033 computer using TSS 370. As currently configured, AESOP has a central memory requirement of approximately 2 Megs of 8 bit bytes. Memory requirements can be reduced by redimensioning arrays in the AESOP program. Graphical output requires adaptation of the AESOP plot routines to whatever device is available. The AESOP program was developed in 1984.

How linear response shaped models of neural circuits and the quest for alternatives.

PubMed

Herfurth, Tim; Tchumatchenko, Tatjana

2017-10-01

In the past decades, many mathematical approaches to solve complex nonlinear systems in physics have been successfully applied to neuroscience. One of these tools is the concept of linear response functions. However, phenomena observed in the brain emerge from fundamentally nonlinear interactions and feedback loops rather than from a composition of linear filters. Here, we review the successes achieved by applying the linear response formalism to topics, such as rhythm generation and synchrony and by incorporating it into models that combine linear and nonlinear transformations. We also discuss the challenges encountered in the linear response applications and argue that new theoretical concepts are needed to tackle feedback loops and non-equilibrium dynamics which are experimentally observed in neural networks but are outside of the validity regime of the linear response formalism. Copyright © 2017 Elsevier Ltd. All rights reserved.

SU-E-T-525: Ionization Chamber Perturbation in Flattening Filter Free Beams

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

Czarnecki, D; Voigts-Rhetz, P von; Zink, K

2015-06-15

Purpose: Changing the characteristic of a photon beam by mechanically removing the flattening filter may impact the dose response of ionization chambers. Thus, perturbation factors of cylindrical ionization chambers in conventional and flattening filter free photon beams were calculated by Monte Carlo simulations. Methods: The EGSnrc/BEAMnrc code system was used for all Monte Carlo calculations. BEAMnrc models of nine different linear accelerators with and without flattening filter were used to create realistic photon sources. Monte Carlo based calculations to determine the fluence perturbations due to the presens of the chambers components, the different material of the sensitive volume (air insteadmore » of water) as well as the volume effect were performed by the user code egs-chamber. Results: Stem, central electrode, wall, density and volume perturbation factors for linear accelerators with and without flattening filter were calculated as a function of the beam quality specifier TPR{sub 20/10}. A bias between the perturbation factors as a function of TPR{sub 20/10} for flattening filter free beams and conventional linear accelerators could not be observed for the perturbations caused by the components of the ionization chamber and the sensitive volume. Conclusion: The results indicate that the well-known small bias between the beam quality correction factor as a function of TPR20/10 for the flattening filter free and conventional linear accelerators is not caused by the geometry of the detector but rather by the material of the sensitive volume. This suggest that the bias for flattening filter free photon fields is only caused by the different material of the sensitive volume (air instead of water)« less

Infrared spectroscopy of copper-resveratrol complexes: A joint experimental and theoretical study

NASA Astrophysics Data System (ADS)

Chiavarino, B.; Crestoni, M. E.; Fornarini, S.; Taioli, S.; Mancini, I.; Tosi, P.

2012-07-01

Infrared multiple-photon dissociation spectroscopy has been used to record vibrational spectra of charged copper-resveratrol complexes in the 3500-3700 cm-1 and 1100-1900 cm-1 regions. Minimum energy structures have been determined by density functional theory calculations using plane waves and pseudopotentials. In particular, the copper(I)-resveratrol complex presents a tetra-coordinated metal bound with two carbon atoms of the alkenyl moiety and two closest carbons of the adjoining resorcinol ring. For these geometries vibrational spectra have been calculated by using linear response theory. The good agreement between experimental and calculated IR spectra for the selected species confirms the overall reliability of the proposed geometries.

Quasi-particle energies and optical excitations of hydrogenated and fluorinated germanene.

PubMed

Shu, Huabing; Li, Yunhai; Wang, Shudong; Wang, Jinlan

2015-02-14

Using density functional theory, the G0W0 method and Bethe-Salpeter equation calculations, we systematically explore the structural, electronic and optical properties of hydrogenated and fluorinated germanene. The hydrogenated/fluorinated germanene tends to form chair and zigzag-line configurations and its electronic and optical properties show close geometry dependence. The chair hydrogenated/fluorinated and zigzag-line fluorinated germanene are direct band-gap semiconductors, while the zigzag-line hydrogenated germanene owns an indirect band-gap. Moreover, the quasi-particle corrections are significant and strong excitonic effects with large exciton binding energies are observed. Moreover, the zigzag-line hydrogenated/fluorinated germanene shows highly anisotropic optical responses, which may be used as a good optical linear polarizer.

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

Spatial-temporal characteristics of lightning flash size in a supercell storm

NASA Astrophysics Data System (ADS)

Zhang, Zhixiao; Zheng, Dong; Zhang, Yijun; Lu, Gaopeng

2017-11-01

The flash sizes of a supercell storm, in New Mexico on October 5, 2004, are studied using the observations from the New Mexico Lightning Mapping Array and the Albuquerque, New Mexico, Doppler radar (KABX). First, during the temporal evolution of the supercell, the mean flash size is anti-correlated with the flash rate, following a unary power function, with a correlation coefficient of - 0.87. In addition, the mean flash size is linearly correlated with the area of reflectivity > 30 dBZ at 5 km normalized by the flash rate, with a correlation coefficient of 0.88. Second, in the horizontal, flash size increases along the direction from the region near the convection zone to the adjacent forward anvil. The region of minimum flash size usually corresponds to the region of maximum flash initiation and extent density. The horizontal correspondence between the mean flash size and the flash extent density can also be fitted by a unary power function, and the correlation coefficient is > 0.5 in 50% of the radar volume scans. Furthermore, the quality of fit is positively correlated to the convective intensity. Third, in the vertical direction, the height of the maximum flash initiation density is close to the height of maximum flash extent density, but corresponds to the height where the mean flash size is relatively small. In the discussion, the distribution of the small and dense charge regions when and where convection is vigorous in the storm, is deduced to be responsible for the relationship that flash size is temporally and spatially anti-correlated with flash rate and density, and the convective intensity.

Linear response to nonstationary random excitation.

NASA Technical Reports Server (NTRS)

Hasselman, T.

1972-01-01

Development of a method for computing the mean-square response of linear systems to nonstationary random excitation of the form given by y(t) = f(t) x(t), in which x(t) = a stationary process and f(t) is deterministic. The method is suitable for application to multidegree-of-freedom systems when the mean-square response at a point due to excitation applied at another point is desired. Both the stationary process, x(t), and the modulating function, f(t), may be arbitrary. The method utilizes a fundamental component of transient response dependent only on x(t) and the system, and independent of f(t) to synthesize the total response. The role played by this component is analogous to that played by the Green's function or impulse response function in the convolution integral.

Linear summation of outputs in a balanced network model of motor cortex

PubMed Central

Capaday, Charles; van Vreeswijk, Carl

2015-01-01

Given the non-linearities of the neural circuitry's elements, we would expect cortical circuits to respond non-linearly when activated. Surprisingly, when two points in the motor cortex are activated simultaneously, the EMG responses are the linear sum of the responses evoked by each of the points activated separately. Additionally, the corticospinal transfer function is close to linear, implying that the synaptic interactions in motor cortex must be effectively linear. To account for this, here we develop a model of motor cortex composed of multiple interconnected points, each comprised of reciprocally connected excitatory and inhibitory neurons. We show how non-linearities in neuronal transfer functions are eschewed by strong synaptic interactions within each point. Consequently, the simultaneous activation of multiple points results in a linear summation of their respective outputs. We also consider the effects of reduction of inhibition at a cortical point when one or more surrounding points are active. The network response in this condition is linear over an approximately two- to three-fold decrease of inhibitory feedback strength. This result supports the idea that focal disinhibition allows linear coupling of motor cortical points to generate movement related muscle activation patterns; albeit with a limitation on gain control. The model also explains why neural activity does not spread as far out as the axonal connectivity allows, whilst also explaining why distant cortical points can be, nonetheless, functionally coupled by focal disinhibition. Finally, we discuss the advantages that linear interactions at the cortical level afford to motor command synthesis. PMID:26097452

Solution of the finite Milne problem in stochastic media with RVT Technique

NASA Astrophysics Data System (ADS)

Slama, Howida; El-Bedwhey, Nabila A.; El-Depsy, Alia; Selim, Mustafa M.

2017-12-01

This paper presents the solution to the Milne problem in the steady state with isotropic scattering phase function. The properties of the medium are considered as stochastic ones with Gaussian or exponential distributions and hence the problem treated as a stochastic integro-differential equation. To get an explicit form for the radiant energy density, the linear extrapolation distance, reflectivity and transmissivity in the deterministic case the problem is solved using the Pomraning-Eddington method. The obtained solution is found to be dependent on the optical space variable and thickness of the medium which are considered as random variables. The random variable transformation (RVT) technique is used to find the first probability density function (1-PDF) of the solution process. Then the stochastic linear extrapolation distance, reflectivity and transmissivity are calculated. For illustration, numerical results with conclusions are provided.

Cosmological Constraints from Fourier Phase Statistics

NASA Astrophysics Data System (ADS)

Ali, Kamran; Obreschkow, Danail; Howlett, Cullan; Bonvin, Camille; Llinares, Claudio; Oliveira Franco, Felipe; Power, Chris

2018-06-01

Most statistical inference from cosmic large-scale structure relies on two-point statistics, i.e. on the galaxy-galaxy correlation function (2PCF) or the power spectrum. These statistics capture the full information encoded in the Fourier amplitudes of the galaxy density field but do not describe the Fourier phases of the field. Here, we quantify the information contained in the line correlation function (LCF), a three-point Fourier phase correlation function. Using cosmological simulations, we estimate the Fisher information (at redshift z = 0) of the 2PCF, LCF and their combination, regarding the cosmological parameters of the standard ΛCDM model, as well as a Warm Dark Matter (WDM) model and the f(R) and Symmetron modified gravity models. The galaxy bias is accounted for at the level of a linear bias. The relative information of the 2PCF and the LCF depends on the survey volume, sampling density (shot noise) and the bias uncertainty. For a volume of 1h^{-3}Gpc^3, sampled with points of mean density \\bar{n} = 2× 10^{-3} h3 Mpc^{-3} and a bias uncertainty of 13%, the LCF improves the parameter constraints by about 20% in the ΛCDM cosmology and potentially even more in alternative models. Finally, since a linear bias only affects the Fourier amplitudes (2PCF), but not the phases (LCF), the combination of the 2PCF and the LCF can be used to break the degeneracy between the linear bias and σ8, present in 2-point statistics.

Linear response theory for annealing of radiation damage in semiconductor devices

NASA Technical Reports Server (NTRS)

Litovchenko, Vitaly

1988-01-01

A theoretical study of the radiation/annealing response of MOS ICs is described. Although many experiments have been performed in this field, no comprehensive theory dealing with radiation/annealing response has been proposed. Many attempts have been made to apply linear response theory, but no theoretical foundation has been presented. The linear response theory outlined here is capable of describing a broad area of radiation/annealing response phenomena in MOS ICs, in particular, both simultaneous irradiation and annealing, as well as short- and long-term annealing, including the case when annealing is nearing completion. For the first time, a simple procedure is devised to determine the response function from experimental radiation/annealing data. In addition, this procedure enables us to study the effect of variable temperature and dose rate, effects which are of interest in spaceflight. In the past, the shift in threshold potential due to radiation/annealing has usually been assumed to depend on one variable: the time lapse between an impulse dose and the time of observation. While such a suggestion of uniformity in time is certainly true for a broad range of radiation annealing phenomena, it may not hold for some ranges of the variables of interest (temperature, dose rate, etc.). A response function is projected which is dependent on two variables: the time of observation and the time of the impulse dose. This dependence on two variables allows us to extend the theory to the treatment of a variable dose rate. Finally, the linear theory is generalized to the case in which the response is nonlinear with impulse dose, but is proportional to some impulse function of dose. A method to determine both the impulse and response functions is presented.

You can't run but you can hide: refuge use in frog tadpoles elicits density-dependent predation by dragonfly larvae.

PubMed

Hossie, Thomas John; Murray, Dennis L

2010-06-01

The potential role of prey refuges in stabilizing predator-prey interactions is of longstanding interest to ecologists, but mechanisms underlying a sigmoidal predator functional response remain to be fully elucidated. Authors have disagreed on whether the stabilizing effect of prey refuges is driven by prey- versus predator-centric mechanisms, but to date few studies have married predator and prey behavioural observations to distinguish between these possibilities. We used a dragonfly nymph-tadpole system to study the effect of a structural refuge (leaf litter) on the predator's functional response, and paired this with behavioural observations of both predator and prey. Our study confirmed that hyperbolic (type II) functional responses were characteristic of foraging predators when structural cover was low or absent, whereas the functional response was sigmoidal (type III) when prey were provided with sufficient refuge. Prey activity and refuge use were density independent across cover treatments, thereby eliminating a prey-centric mechanism as being the genesis for density-dependent predation. In contrast, the predator's pursuit length, capture success, and handling time were altered by the amount of structure implying that observed shifts in density-dependent predation likely were related to predator hunting efficiency. Our study advances current theory by revealing that despite fixed-proportion refuge use by prey, presence of a prey refuge can induce density-dependent predation through its effect on predator hunting strategy. Ultimately, responses of predator foraging decisions in response to changes in prey availability and search efficiency may be more important in producing density-dependent predation than the form of prey refuge use.

Framing anomaly in the effective theory of the fractional quantum Hall effect.

PubMed

Gromov, Andrey; Cho, Gil Young; You, Yizhi; Abanov, Alexander G; Fradkin, Eduardo

2015-01-09

We consider the geometric part of the effective action for the fractional quantum Hall effect (FQHE). It is shown that accounting for the framing anomaly of the quantum Chern-Simons theory is essential to obtain the correct gravitational linear response functions. In the lowest order in gradients, the linear response generating functional includes Chern-Simons, Wen-Zee, and gravitational Chern-Simons terms. The latter term has a contribution from the framing anomaly which fixes the value of thermal Hall conductivity and contributes to the Hall viscosity of the FQH states on a sphere. We also discuss the effects of the framing anomaly on linear responses for non-Abelian FQH states.

Structural and vibrational characteristics of a non-linear optical material 3-(4-nitrophenyl)-1-(pyridine-3-yl) prop-2-en-1-one probed by quantum chemical computation and spectroscopic techniques

NASA Astrophysics Data System (ADS)

Kumar, Ram; Karthick, T.; Tandon, Poonam; Agarwal, Parag; Menezes, Anthoni Praveen; Jayarama, A.

2018-07-01

Chalcone and its derivatives are well-known for their high non-linear optical behavior and charge transfer characteristics. The effectiveness of charge transfer via ethylenic group and increase in NLO response of the chalcone upon substitutions are of great interest. The present study focuses the structural, charge transfer and non-linear optical properties of a new chalcone derivative "3-(4-nitrophenyl)-1-(pyridine-3-yl) prop-2-en-1-one" (hereafter abbreviated as 4 NP3AP). To accomplish this task, we have incorporated the experimental FT-IR, FT-Raman and UV-vis spectroscopic studies along with quantum chemical calculations. The frequency assignments of peaks in IR and Raman have been done on the basis of potential energy distribution and the results were compared with the earlier reports on similar kind of molecules. For obtaining the electronic transition details of 4 NP3AP, UV-vis spectrum has been simulated by considering both gaseous and solvent phase using time-dependent density functional theory (TD-DFT). The HOMO-LUMO energy gap, most important factor to be considered for studying charge transfer properties of the molecule has been calculated. The electron density surface map corresponding to the net electrostatic point charges has been generated to obtain the electrophilic and nucleophilic sites. The charge transfer originating from the occupied (donor) and unoccupied (acceptor) molecular orbitals have been analyzed with the help of natural bond orbital theory. Moreover, the estimation of second-hyperpolarizability of the molecule confirms the non-linear optical behavior of the molecule.

Electromagnetic density of modes for a finite-size three-dimensional structure.

PubMed

D'Aguanno, Giuseppe; Mattiucci, Nadia; Centini, Marco; Scalora, Michael; Bloemer, Mark J

2004-05-01

The concept of the density of modes has been lacking a precise mathematical definition for a finite-size structure. With the explosive growth in the fabrication of photonic crystals and nanostructures, which are inherently finite in size, a workable definition is imperative. We give a simple and physically intuitive definition of the electromagnetic density of modes based on the Green's function for a generic three-dimensional open cavity filled with a linear, isotropic, dielectric material.

Efficient Algorithms for Estimating the Absorption Spectrum within Linear Response TDDFT

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

Brabec, Jiri; Lin, Lin; Shao, Meiyue

We present a special symmetric Lanczos algorithm and a kernel polynomial method (KPM) for approximating the absorption spectrum of molecules within the linear response time-dependent density functional theory (TDDFT) framework in the product form. In contrast to existing algorithms, the new algorithms are based on reformulating the original non-Hermitian eigenvalue problem as a product eigenvalue problem and the observation that the product eigenvalue problem is self-adjoint with respect to an appropriately chosen inner product. This allows a simple symmetric Lanczos algorithm to be used to compute the desired absorption spectrum. The use of a symmetric Lanczos algorithm only requires halfmore » of the memory compared with the nonsymmetric variant of the Lanczos algorithm. The symmetric Lanczos algorithm is also numerically more stable than the nonsymmetric version. The KPM algorithm is also presented as a low-memory alternative to the Lanczos approach, but the algorithm may require more matrix-vector multiplications in practice. We discuss the pros and cons of these methods in terms of their accuracy as well as their computational and storage cost. Applications to a set of small and medium-sized molecules are also presented.« less

Microscopic Statistical Characterisation of the Congested Traffic Flow and Some Salient Empirical Features

NASA Astrophysics Data System (ADS)

Yang, Bo; Yoon, Ji Wei; Monterola, Christopher

We present large scale, detailed analysis of the microscopic empirical data of the congested traffic flow, focusing on the non-linear interactions between the components of the many-body traffic system. By implementing a systematic procedure that averages over relatively unimportant factors, we extract the effective dependence of the acceleration on the gap between the vehicles, velocity and relative velocity. Such relationship is characterised not just by a few vehicles but the traffic system as a whole. Several interesting features of the detailed vehicle-to-vehicle interactions are revealed, including the stochastic distribution of the human responses, relative importance of the non-linear terms in different density regimes, symmetric response to the relative velocity, and the insensitivity of the acceleration to the velocity within a certain gap and velocity range. The latter leads to a multitude of steady-states without a fundamental diagram. The empirically constructed functional dependence of the acceleration on the important dynamical quantities not only gives the detailed collective driving behaviours of the traffic system, it also serves as the fundamental reference for the validations of the deterministic and stochastic microscopic traffic models in the literature.

Efficient Algorithms for Estimating the Absorption Spectrum within Linear Response TDDFT

DOE PAGES

Brabec, Jiri; Lin, Lin; Shao, Meiyue; ...

2015-10-06

We present a special symmetric Lanczos algorithm and a kernel polynomial method (KPM) for approximating the absorption spectrum of molecules within the linear response time-dependent density functional theory (TDDFT) framework in the product form. In contrast to existing algorithms, the new algorithms are based on reformulating the original non-Hermitian eigenvalue problem as a product eigenvalue problem and the observation that the product eigenvalue problem is self-adjoint with respect to an appropriately chosen inner product. This allows a simple symmetric Lanczos algorithm to be used to compute the desired absorption spectrum. The use of a symmetric Lanczos algorithm only requires halfmore » of the memory compared with the nonsymmetric variant of the Lanczos algorithm. The symmetric Lanczos algorithm is also numerically more stable than the nonsymmetric version. The KPM algorithm is also presented as a low-memory alternative to the Lanczos approach, but the algorithm may require more matrix-vector multiplications in practice. We discuss the pros and cons of these methods in terms of their accuracy as well as their computational and storage cost. Applications to a set of small and medium-sized molecules are also presented.« less

Intranasal oxytocin modulates neural functional connectivity during human social interaction.

PubMed

Rilling, James K; Chen, Xiangchuan; Chen, Xu; Haroon, Ebrahim

2018-02-10

Oxytocin (OT) modulates social behavior in primates and many other vertebrate species. Studies in non-primate animals have demonstrated that, in addition to influencing activity within individual brain areas, OT influences functional connectivity across networks of areas involved in social behavior. Previously, we used fMRI to image brain function in human subjects during a dyadic social interaction task following administration of either intranasal oxytocin (INOT) or placebo, and analyzed the data with a standard general linear model. Here, we conduct an extensive re-analysis of these data to explore how OT modulates functional connectivity across a neural network that animal studies implicate in social behavior. OT induced widespread increases in functional connectivity in response to positive social interactions among men and widespread decreases in functional connectivity in response to negative social interactions among women. Nucleus basalis of Meynert, an important regulator of selective attention and motivation with a particularly high density of OT receptors, had the largest number of OT-modulated connections. Regions known to receive mesolimbic dopamine projections such as the nucleus accumbens and lateral septum were also hubs for OT effects on functional connectivity. Our results suggest that the neural mechanism by which OT influences primate social cognition may include changes in patterns of activity across neural networks that regulate social behavior in other animals. © 2018 Wiley Periodicals, Inc.

The first principle study of Ni{sub 2}ScGa and Ni{sub 2}TiGa

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

Özduran, Mustafa; Turgut, Kemal; Arikan, Nihat

2014-10-06

We computed the electronic structure, elastic moduli, vibrational properties, and Ni{sub 2}TiGa and Ni{sub 2}ScGa alloys in the cubic L2{sub 1} structure. The obtained equilibrium lattice constants of these alloys are in good agreement with available data. In cubic systems, there are three independent elastic constants, namely C{sub 11}, C{sub 12} and C{sub 44}. We calculated elastic constants in L2{sub 1} structure for Ni{sub 2}TiGa and Ni{sub 2}ScGa using the energy-strain method. The electronic band structure, total and partial density of states for these alloys were investigated within density functional theory using the plane-wave pseudopotential method implemented in Quantum-Espresso programmore » package. From band structure, total and projected density of states, we observed metallic characters of these compounds. The electronic calculation indicate that the predominant contributions of the density of states at Fermi level come from the Ni 3d states and Sc 3d states for Ni{sub 2}TiGa, Ni 3d states and Sc 3d states for Ni{sub 2}ScGa. The computed density of states at Fermi energy are 2.22 states/eV Cell for Ni{sub 2}TiGa, 0.76 states/eV Cell for Ni{sub 2}ScGa. The vibrational properties were obtained using a linear response in the framework at the density functional perturbation theory. For the alloys, the results show that the L2{sub 1} phase is unstable since the phonon calculations have imagine modes.« less

Characterization of nonGaussian atmospheric turbulence for prediction of aircraft response statistics

NASA Technical Reports Server (NTRS)

Mark, W. D.

1977-01-01

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

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...

The energy dependence of the lateral dose response functions of detectors with various densities in photon-beam dosimetry.

PubMed

Looe, Hui Khee; Harder, Dietrich; Poppe, Björn

2017-02-07

The lateral dose response function is a general characteristic of the volume effect of a detector used for photon dosimetry in a water phantom. It serves as the convolution kernel transforming the true absorbed dose to water profile, which would be produced within the undisturbed water phantom, into the detector-measured signal profile. The shape of the lateral dose response function characterizes (i) the volume averaging attributable to the detector's size and (ii) the disturbance of the secondary electron field associated with the deviation of the electron density of the detector material from the surrounding water. In previous work, the characteristic dependence of the shape of the lateral dose response function upon the electron density of the detector material was studied for 6 MV photons by Monte Carlo simulation of a wall-less voxel-sized detector (Looe et al 2015 Phys. Med. Biol. 60 6585-07). This study is here continued for 60 Co gamma rays and 15 MV photons in comparison with 6 MV photons. It is found (1) that throughout these photon spectra the shapes of the lateral dose response functions are retaining their characteristic dependence on the detector's electron density, and (2) that their energy-dependent changes are only moderate. This appears as a practical advantage because the lateral dose response function can then be treated as practically invariant across a clinical photon beam in spite of the known changes of the photon spectrum with increasing distance from the beam axis.

Direct estimations of linear and nonlinear functionals of a quantum state.

PubMed

Ekert, Artur K; Alves, Carolina Moura; Oi, Daniel K L; Horodecki, Michał; Horodecki, Paweł; Kwek, L C

2002-05-27

We present a simple quantum network, based on the controlled-SWAP gate, that can extract certain properties of quantum states without recourse to quantum tomography. It can be used as a basic building block for direct quantum estimations of both linear and nonlinear functionals of any density operator. The network has many potential applications ranging from purity tests and eigenvalue estimations to direct characterization of some properties of quantum channels. Experimental realizations of the proposed network are within the reach of quantum technology that is currently being developed.

Quantifying Individual Brain Connectivity with Functional Principal Component Analysis for Networks.

PubMed

Petersen, Alexander; Zhao, Jianyang; Carmichael, Owen; Müller, Hans-Georg

2016-09-01

In typical functional connectivity studies, connections between voxels or regions in the brain are represented as edges in a network. Networks for different subjects are constructed at a given graph density and are summarized by some network measure such as path length. Examining these summary measures for many density values yields samples of connectivity curves, one for each individual. This has led to the adoption of basic tools of functional data analysis, most commonly to compare control and disease groups through the average curves in each group. Such group differences, however, neglect the variability in the sample of connectivity curves. In this article, the use of functional principal component analysis (FPCA) is demonstrated to enrich functional connectivity studies by providing increased power and flexibility for statistical inference. Specifically, individual connectivity curves are related to individual characteristics such as age and measures of cognitive function, thus providing a tool to relate brain connectivity with these variables at the individual level. This individual level analysis opens a new perspective that goes beyond previous group level comparisons. Using a large data set of resting-state functional magnetic resonance imaging scans, relationships between connectivity and two measures of cognitive function-episodic memory and executive function-were investigated. The group-based approach was implemented by dichotomizing the continuous cognitive variable and testing for group differences, resulting in no statistically significant findings. To demonstrate the new approach, FPCA was implemented, followed by linear regression models with cognitive scores as responses, identifying significant associations of connectivity in the right middle temporal region with both cognitive scores.

Kernel-Smoothing Estimation of Item Characteristic Functions for Continuous Personality Items: An Empirical Comparison with the Linear and the Continuous-Response Models

ERIC Educational Resources Information Center

Ferrando, Pere J.

2004-01-01

This study used kernel-smoothing procedures to estimate the item characteristic functions (ICFs) of a set of continuous personality items. The nonparametric ICFs were compared with the ICFs estimated (a) by the linear model and (b) by Samejima's continuous-response model. The study was based on a conditioned approach and used an error-in-variables…

Continuous functional magnetic resonance imaging reveals dynamic nonlinearities of "dose-response" curves for finger opposition.

PubMed

Berns, G S; Song, A W; Mao, H

1999-07-15

Linear experimental designs have dominated the field of functional neuroimaging, but although successful at mapping regions of relative brain activation, the technique assumes that both cognition and brain activation are linear processes. To test these assumptions, we performed a continuous functional magnetic resonance imaging (MRI) experiment of finger opposition. Subjects performed a visually paced bimanual finger-tapping task. The frequency of finger tapping was continuously varied between 1 and 5 Hz, without any rest blocks. After continuous acquisition of fMRI images, the task-related brain regions were identified with independent components analysis (ICA). When the time courses of the task-related components were plotted against tapping frequency, nonlinear "dose- response" curves were obtained for most subjects. Nonlinearities appeared in both the static and dynamic sense, with hysteresis being prominent in several subjects. The ICA decomposition also demonstrated the spatial dynamics with different components active at different times. These results suggest that the brain response to tapping frequency does not scale linearly, and that it is history-dependent even after accounting for the hemodynamic response function. This implies that finger tapping, as measured with fMRI, is a nonstationary process. When analyzed with a conventional general linear model, a strong correlation to tapping frequency was identified, but the spatiotemporal dynamics were not apparent.

SYNTHESIS OF NOVEL ALL-DIELECTRIC GRATING FILTERS USING GENETIC ALGORITHMS

NASA Technical Reports Server (NTRS)

Zuffada, Cinzia; Cwik, Tom; Ditchman, Christopher

1997-01-01

We are concerned with the design of inhomogeneous, all dielectric (lossless) periodic structures which act as filters. Dielectric filters made as stacks of inhomogeneous gratings and layers of materials are being used in optical technology, but are not common at microwave frequencies. The problem is then finding the periodic cell's geometric configuration and permittivity values which correspond to a specified reflectivity/transmittivity response as a function of frequency/illumination angle. This type of design can be thought of as an inverse-source problem, since it entails finding a distribution of sources which produce fields (or quantities derived from them) of given characteristics. Electromagnetic sources (electric and magnetic current densities) in a volume are related to the outside fields by a well known linear integral equation. Additionally, the sources are related to the fields inside the volume by a constitutive equation, involving the material properties. Then, the relationship linking the fields outside the source region to those inside is non-linear, in terms of material properties such as permittivity, permeability and conductivity. The solution of the non-linear inverse problem is cast here as a combination of two linear steps, by explicitly introducing the electromagnetic sources in the computational volume as a set of unknowns in addition to the material unknowns. This allows to solve for material parameters and related electric fields in the source volume which are consistent with Maxwell's equations. Solutions are obtained iteratively by decoupling the two steps. First, we invert for the permittivity only in the minimization of a cost function and second, given the materials, we find the corresponding electric fields through direct solution of the integral equation in the source volume. The sources thus computed are used to generate the far fields and the synthesized triter response. The cost function is obtained by calculating the deviation between the synthesized value of reflectivity/transmittivity and the desired one. Solution geometries for the periodic cell are sought as gratings (ensembles of columns of different heights and widths), or combinations of homogeneous layers of different dielectric materials and gratings. Hence the explicit unknowns of the inversion step are the material permittivities and the relative boundaries separating homogeneous parcels of the periodic cell.

Employing general fit-bases for construction of potential energy surfaces with an adaptive density-guided approach

NASA Astrophysics Data System (ADS)

Klinting, Emil Lund; Thomsen, Bo; Godtliebsen, Ian Heide; Christiansen, Ove

2018-02-01

We present an approach to treat sets of general fit-basis functions in a single uniform framework, where the functional form is supplied on input, i.e., the use of different functions does not require new code to be written. The fit-basis functions can be used to carry out linear fits to the grid of single points, which are generated with an adaptive density-guided approach (ADGA). A non-linear conjugate gradient method is used to optimize non-linear parameters if such are present in the fit-basis functions. This means that a set of fit-basis functions with the same inherent shape as the potential cuts can be requested and no other choices with regards to the fit-basis functions need to be taken. The general fit-basis framework is explored in relation to anharmonic potentials for model systems, diatomic molecules, water, and imidazole. The behaviour and performance of Morse and double-well fit-basis functions are compared to that of polynomial fit-basis functions for unsymmetrical single-minimum and symmetrical double-well potentials. Furthermore, calculations for water and imidazole were carried out using both normal coordinates and hybrid optimized and localized coordinates (HOLCs). Our results suggest that choosing a suitable set of fit-basis functions can improve the stability of the fitting routine and the overall efficiency of potential construction by lowering the number of single point calculations required for the ADGA. It is possible to reduce the number of terms in the potential by choosing the Morse and double-well fit-basis functions. These effects are substantial for normal coordinates but become even more pronounced if HOLCs are used.

A Density Functional Study of Atomic Hydrogen and Oxygen Chemisorptions on the (0001) Surface of Double Hexagonal Close Packed Americium

NASA Astrophysics Data System (ADS)

Dholabhai, Pratik; Atta-Fynn, Raymond; Ray, Asok

2008-03-01

Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorptions on the (0001) surface of double hexagonal packed americium using a full-potential all-electron linearized augmented plane wave plus local orbitals (FLAPW+lo) method. The three-fold hollow hcp site was found to be the most stable site for H adsorption, while the two-fold bridge adsorption site was found to be the most stable site for O adsorption. Chemisorption energies and adsorption geometries for different adsorption sites will be discussed. The change in work functions, magnetic moments, partial charges inside muffin-tins, difference charge density distributions and density of states for the bare Am slab and the Am slab after adsorption of the adatom will be discussed. The implications of chemisorption on Am 5f electron localization-delocalization will also be discussed.

A Patch Density Recommendation based on Convergence Studies for Vehicle Panel Vibration Response resulting from Excitation by a Diffuse Acoustic Field

NASA Technical Reports Server (NTRS)

Smith, Andrew; LaVerde, Bruce; Jones, Douglas; Towner, Robert; Waldon, James; Hunt, Ron

2013-01-01

Producing fluid structural interaction estimates of panel vibration from an applied pressure field excitation are quite dependent on the spatial correlation of the pressure field. There is a danger of either over estimating a low frequency response or under predicting broad band panel response in the more modally dense bands if the pressure field spatial correlation is not accounted for adequately. It is a useful practice to simulate the spatial correlation of the applied pressure field over a 2d surface using a matrix of small patch area regions on a finite element model (FEM). Use of a fitted function for the spatial correlation between patch centers can result in an error if the choice of patch density is not fine enough to represent the more continuous spatial correlation function throughout the intended frequency range of interest. Several patch density assumptions to approximate the fitted spatial correlation function are first evaluated using both qualitative and quantitative illustrations. The actual response of a typical vehicle panel system FEM is then examined in a convergence study where the patch density assumptions are varied over the same model. The convergence study results illustrate the impacts possible from a poor choice of patch density on the analytical response estimate. The fitted correlation function used in this study represents a diffuse acoustic field (DAF) excitation of the panel to produce vibration response.

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.

Ab Initio Theory of Nuclear Magnetic Resonance Shifts in Metals

NASA Astrophysics Data System (ADS)

D'Avezac, Mayeul; Marzari, Nicola; Mauri, Francesco

2005-03-01

A comprehensive approach for the first-principles determination of all-electron NMR shifts in metallic systems is presented. Our formulation is based on a combination of density-functional perturbation theory and all-electron wavefunction reconstruction, starting from periodic-boundary calculations in the pseudopotential approximation. The orbital contribution to the NMR shift (the chemical shift) is obtained by combining the gauge-including projector augmented-wave approach (GIPAW), originally developed for the case of insulatorsootnotetextC. J. Pickard, Francesco Mauri, Phys. Rev. B, 63, 245101(2001), with the extension of linear-response theory to the case of metallic systemsootnotetextS. de Gironcoli, Phys. Rev. B, 51, 6773(1995). The spin contribution (the Knight shift) is obtained as a response to a finite uniform magnetic field, and through reconstructing the hyperfine interaction between the electron-spin density and the nuclear spins with the projector augmented-wave method (PAWootnotetextC. G. Van de Walle, P. E. Blöchl, Phys. Rev. B, 47, 4244(1993)). Our method is validated with applications to the case of the homogeneous electron gas and of simple metals. (Work supported by MURI grant DAAD 19-03-1-0169 and MIT-France)

Spectroscopic investigations using density functional theory on 2-methoxy- 4(phenyliminomethyl)phenol: A non linear optical material

NASA Astrophysics Data System (ADS)

Hijas, K. M.; Madan Kumar, S.; Byrappa, K.; Geethakrishnan, T.; Jeyaram, S.; Nagalakshmi, R.

2018-03-01

Single crystals of 2-methoxy-4(phenyliminomethyl)phenol were grown from ethanol by slow evaporation solution growth technique. Single crystal X-ray diffraction experiment reveals the crystallization in orthorhombic system having non-centrosymmetric space group C2221. Geometrical optimization by density functional theory method was carried out using Gaussian program and compared with experimental results. Detailed experimental and theoretical vibrational analyses were carried out and the results were correlated to find close agreement. Thermal analyses show the material is thermally stable with a melting point of 159 °C. Natural bond orbital analysis was carried out to explain charge transfer interactions through hydrogen bonding. Relatively smaller HOMO-LUMO band gap favors the non linear optical activity of the molecule. Natural population analysis and molecular electrostatic potential calculations visualize the charge distribution in an isolated molecule. Calculated first-order molecular hyperpolarizability and preliminary second harmonic generation test carried out using Kurtz-Perry technique establish 2-methoxy-4(phenyliminomethyl)phenol crystal as a good non linear optical material. Z-scan proposes the material for reverse saturable absorption.

Charge and pairing dynamics in the attractive Hubbard model: Mode coupling and the validity of linear-response theory

NASA Astrophysics Data System (ADS)

Bünemann, Jörg; Seibold, Götz

2017-12-01

Pump-probe experiments have turned out as a powerful tool in order to study the dynamics of competing orders in a large variety of materials. The corresponding analysis of the data often relies on standard linear-response theory generalized to nonequilibrium situations. Here we examine the validity of such an approach for the charge and pairing response of systems with charge-density wave and (or) superconducting (SC) order. Our investigations are based on the attractive Hubbard model which we study within the time-dependent Hartree-Fock approximation. In particular, we calculate the quench and pump-probe dynamics for SC and charge order parameters in order to analyze the frequency spectra and the coupling of the probe field to the specific excitations. Our calculations reveal that the "linear-response assumption" is justified for small to moderate nonequilibrium situations (i.e., pump pulses) in the case of a purely charge-ordered ground state. However, the pump-probe dynamics on top of a superconducting ground state is determined by phase and amplitude modes which get coupled far from the equilibrium state indicating the failure of the linear-response assumption.

Probabilistic analysis and fatigue damage assessment of offshore mooring system due to non-Gaussian bimodal tension processes

NASA Astrophysics Data System (ADS)

Chang, Anteng; Li, Huajun; Wang, Shuqing; Du, Junfeng

2017-08-01

Both wave-frequency (WF) and low-frequency (LF) components of mooring tension are in principle non-Gaussian due to nonlinearities in the dynamic system. This paper conducts a comprehensive investigation of applicable probability density functions (PDFs) of mooring tension amplitudes used to assess mooring-line fatigue damage via the spectral method. Short-term statistical characteristics of mooring-line tension responses are firstly investigated, in which the discrepancy arising from Gaussian approximation is revealed by comparing kurtosis and skewness coefficients. Several distribution functions based on present analytical spectral methods are selected to express the statistical distribution of the mooring-line tension amplitudes. Results indicate that the Gamma-type distribution and a linear combination of Dirlik and Tovo-Benasciutti formulas are suitable for separate WF and LF mooring tension components. A novel parametric method based on nonlinear transformations and stochastic optimization is then proposed to increase the effectiveness of mooring-line fatigue assessment due to non-Gaussian bimodal tension responses. Using time domain simulation as a benchmark, its accuracy is further validated using a numerical case study of a moored semi-submersible platform.

Conceptualization of the Sexual Response Models in Men: Are there Differences Between Sexually Functional and Dysfunctional Men?

PubMed

Connaughton, Catherine; McCabe, Marita; Karantzas, Gery

2016-03-01

Research to validate models of sexual response empirically in men with and without sexual dysfunction (MSD), as currently defined, is limited. To explore the extent to which the traditional linear or the Basson circular model best represents male sexual response for men with MSD and sexually functional men. In total, 573 men completed an online questionnaire to assess sexual function and aspects of the models of sexual response. In total, 42.2% of men (242) were sexually functional, and 57.8% (331) had at least one MSD. Models were built and tested using bootstrapping and structural equation modeling. Fit of models for men with and without MSD. The linear model and the initial circular model were a poor fit for men with and without MSD. A modified version of the circular model demonstrated adequate fit for the two groups and showed important interactions between psychological factors and sexual response for men with and without MSD. Male sexual response was not represented by the linear model for men with or without MSD, excluding possible healthy responsive desire. The circular model provided a better fit for the two groups of men but demonstrated that the relations between psychological factors and phases of sexual response were different for men with and without MSD as currently defined. Copyright © 2016 International Society for Sexual Medicine. Published by Elsevier Inc. All rights reserved.

A Comparison of Measurement Equivalence Methods Based on Confirmatory Factor Analysis and Item Response Theory.

ERIC Educational Resources Information Center

Flowers, Claudia P.; Raju, Nambury S.; Oshima, T. C.

Current interest in the assessment of measurement equivalence emphasizes two methods of analysis, linear, and nonlinear procedures. This study simulated data using the graded response model to examine the performance of linear (confirmatory factor analysis or CFA) and nonlinear (item-response-theory-based differential item function or IRT-Based…

Trajectory-based nonadiabatic dynamics with time-dependent density functional theory.

PubMed

Curchod, Basile F E; Rothlisberger, Ursula; Tavernelli, Ivano

2013-05-10

Understanding the fate of an electronically excited molecule constitutes an important task for theoretical chemistry, and practical implications range from the interpretation of atto- and femtosecond spectroscopy to the development of light-driven molecular machines, the control of photochemical reactions, and the possibility of capturing sunlight energy. However, many challenging conceptual and technical problems are involved in the description of these phenomena such as 1) the failure of the well-known Born-Oppenheimer approximation; 2) the need for accurate electronic properties such as potential energy surfaces, excited nuclear forces, or nonadiabatic coupling terms; and 3) the necessity of describing the dynamics of the photoexcited nuclear wavepacket. This review provides an overview of the current methods to address points 1) and 3) and shows how time-dependent density functional theory (TDDFT) and its linear-response extension can be used for point 2). First, the derivation of Ehrenfest dynamics and nonadiabatic Bohmian dynamics is discussed and linked to Tully's trajectory surface hopping. Second, the coupling of these trajectory-based nonadiabatic schemes with TDDFT is described in detail with special emphasis on the derivation of the required electronic structure properties. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Non-enzymatic glucose sensing properties of MoO3 nanorods: experimental and density functional theory investigations

NASA Astrophysics Data System (ADS)

Sharma, Maneesha; Gangan, Abhijeet; Chakraborty, Brahmananda; Sekhar Rout, Chandra

2017-11-01

We report the growth of monoclinic MoO3 nanorods by a simple and highly reproducible hydrothermal method. Structural and morphological studies provide significant insights about the phase and crystalline structure of the synthesized samples. Further, the non-enzymatic glucose sensing properties were investigated and the MoO3 nanorods exhibited a sensitivity of 15.4 µA µM-1 cm-2 in the 5-175 µM linear range. Also, a quick response time of 8 s towards glucose molecules was observed, exhibiting an excellent electrochemical activity. We have also performed density functional theory (DFT) simulations to qualitatively support our experimental observations by investigating the interactions and charge-transfer mechanism of glucose on MoO3. There is a strong interaction between glucose and the MoO3 surface due to charge transfer from a bonded O atom of glucose to a Mo atom of MoO3 resulting in a strong hybridization between the p orbital of O and d orbital of Mo. Thus, the MoO3 nanorod-based electrodes are found to be good glucose sensing materials for practical industrial applications.

Stability of Electrons in the Virtual Cathode Region of an IEC

NASA Astrophysics Data System (ADS)

Kim, Hyng-Jin; Miley, George; Momota, Hiromu

2003-04-01

In the Inertial Electrostatic Confinement (IEC) device, electrons are confined inside a virtual anode that in turn confines ions. Prior stability studies [1, 2] have considered systems in which one species is electrostatically confined by the other, and either or both species are out of local thermal equilibrium. In the present research, electron stability in the virtual cathode region of an ion injected IEC is being studied. The ion density in an IEC is non-uniform due to the radial electrostatic potential, and increases toward the center region. The potential near the virtual cathode is assumed to have a parabolic shape and is determined assuming that the net space charge density is constant in that region. The corresponding ion distribution function is assumed to have the form f = C [sigma] (H W) /L^0.5 and the electron response is taken to be diabatic. Then using a variational principle after linearizing the hydrodynamic equations, stability properties of the electron layer are determined. Results will be presented as a function of injected ion/electron current ratios. 1. L. Chacon and D. C. Barnes, Phys. Plasma 7, 4774 (2000). 2. D. C. Barnes, L. Chacon, and J. M. Finn, Phys. Plasmas 9, 4448 (2002).

Physical Function in Older Men With Hyperkyphosis

PubMed Central

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

2015-01-01

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

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

Lee, Hyewon; Cheong, S.W.; Kim, Bog G., E-mail: boggikim@pusan.ac.kr

We have studied the properties of SnO{sub 6} octahedra-containing perovskites and their derived structures using ab initio calculations with different density functionals. In order to predict the correct band gap of the materials, we have used B3LYP hybrid density functional, and the results of B3LYP were compared with those obtained using the local density approximation and generalized gradient approximation data. The calculations have been conducted for the orthorhombic ground state of the SnO{sub 6} containing perovskites. We also have expended the hybrid density functional calculation to the ASnO{sub 3}/A'SnO{sub 3} system with different cation orderings. We propose an empirical relationshipmore » between the tolerance factor and the band gap of SnO{sub 6} containing oxide materials based on first principles calculation. - Graphical abstract: (a) Structure of ASnO{sub 3} for orthorhombic ground state. The green ball is A (Ba, Sr, Ca) cation and the small (red) ball on edge is oxygen. SnO{sub 6} octahedrons are plotted as polyhedron. (b) Band gap of ASnO{sub 3} as a function of the tolerance factor for different density functionals. The experimental values of the band gap are marked as green pentagons. (c) ASnO{sub 3}/A'SnO{sub 3} superlattices with two types cation arrangement: [001] layered structure and [111] rocksalt structure, respectively. (d) B3LYP hybrid functional band gaps of ASnO{sub 3}, [001] ordered superlattices, and [111] ordered superlattices of ASnO{sub 3}/A'SnO{sub 3} as a function of the effective tolerance factor. Note the empirical linear relationship between the band gap and effective tolerance factor. - Highlights: • We report the hybrid functional band gap calculation of ASnO{sub 3} and ASnO{sub 3}/A'SnO{sub 3}. • The band gap of ASnO{sub 3} using B3LYP functional reproduces the experimental value. • We propose the linear relationship between the tolerance factor and the band gap.« less

A predator-prey model with a holling type I functional response including a predator mutual interference

USGS Publications Warehouse

Seo, G.; DeAngelis, D.L.

2011-01-01

The most widely used functional response in describing predator-prey relationships is the Holling type II functional response, where per capita predation is a smooth, increasing, and saturating function of prey density. Beddington and DeAngelis modified the Holling type II response to include interference of predators that increases with predator density. Here we introduce a predator-interference term into a Holling type I functional response. We explain the ecological rationale for the response and note that the phase plane configuration of the predator and prey isoclines differs greatly from that of the Beddington-DeAngelis response; for example, in having three possible interior equilibria rather than one. In fact, this new functional response seems to be quite unique. We used analytical and numerical methods to show that the resulting system shows a much richer dynamical behavior than the Beddington-DeAngelis response, or other typically used functional responses. For example, cyclic-fold, saddle-fold, homoclinic saddle connection, and multiple crossing bifurcations can all occur. We then use a smooth approximation to the Holling type I functional response with predator mutual interference to show that these dynamical properties do not result from the lack of smoothness, but rather from subtle differences in the functional responses. ?? 2011 Springer Science+Business Media, LLC.

Dielectric and thermal effects on the optical properties of natural dyes: a case study on solvated cyanin.

PubMed

Malcıoğlu, Osman Bariş; Calzolari, Arrigo; Gebauer, Ralph; Varsano, Daniele; Baroni, Stefano

2011-10-05

The optical properties of the flavylium state of the cyanin dye are simulated numerically by combining Car-Parrinello molecular dynamics and linear-response time-dependent density functional theory calculations. The spectrum of the dye calculated in the gas phase is characterized by two peaks in the yellow and in the blue (green and violet), using a GGA-PBE (hybrid-B3LYP) DFT functional, which would bring about a greenish (bright orange) color incompatible with the dark purple hue observed in nature. Describing the effect of the water solvent through a polarizable continuum model does not modify qualitatively the resulting picture. An explicit simulation of both solvent and thermal effects using ab initio molecular dynamics results instead in a spectrum that is compatible with the observed coloration. This result is analyzed in terms of the spectroscopic effects of the molecular distortions induced by thermal fluctuations.

Nonlinear Upshift of Trapped Electron Mode Critical Density Gradient: Simulation and Experiment

NASA Astrophysics Data System (ADS)

Ernst, D. R.

2012-10-01

A new nonlinear critical density gradient for pure trapped electron mode (TEM) turbulence increases strongly with collisionality, saturating at several times the linear threshold. The nonlinear TEM threshold appears to limit the density gradient in new experiments subjecting Alcator C-Mod internal transport barriers to modulated radio-frequency heating. Gyrokinetic simulations show the nonlinear upshift of the TEM critical density gradient is associated with long-lived zonal flow dominated states [1]. This introduces a strong temperature dependence that allows external RF heating to control TEM turbulent transport. During pulsed on-axis heating of ITB discharges, core electron temperature modulations of 50% were produced. Bursts of line-integrated density fluctuations, observed on phase contrast imaging, closely follow modulations of core electron temperature inside the ITB foot. Multiple edge fluctuation measurements show the edge response to modulated heating is out of phase with the core response. A new limit cycle stability diagram shows the density gradient appears to be clamped during on-axis heating by the nonlinear TEM critical density gradient, rather than by the much lower linear threshold. Fluctuation wavelength spectra will be quantitatively compared with nonlinear TRINITY/GS2 gyrokinetic transport simulations, using an improved synthetic diagnostic. In related work, we are implementing the first gyrokinetic exact linearized Fokker Planck collision operator [2]. Initial results show short wavelength TEMs are fully stabilized by finite-gyroradius collisional effects for realistic collisionalities. The nonlinear TEM threshold and its collisionality dependence may impact predictions of density peaking based on quasilinear theory, which excludes zonal flows.[4pt] In collaboration with M. Churchill, A. Dominguez, C. L. Fiore, Y. Podpaly, M. L. Reinke, J. Rice, J. L. Terry, N. Tsujii, M. A. Barnes, I. Bespamyatnov, R. Granetz, M. Greenwald, A. Hubbard, J. W. Hughes, M. Landreman, B. Li, Y. Ma, P. Phillips, M. Porkolab, W. Rowan, S. Wolfe, and S. Wukitch.[4pt] [1] D. R. Ernst et al., Proc. 21st IAEA Fusion Energy Conference, Chengdu, China, paper IAEA-CN-149/TH/1-3 (2006). http://www-pub.iaea.org/MTCD/Meetings/FEC200/th1-3.pdf[0pt] [2] B. Li and D.R. Ernst, Phys. Rev. Lett. 106, 195002 (2011).

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

NASA Astrophysics Data System (ADS)

Abdou, M. A.

2006-09-01

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

CORRELATION PURSUIT: FORWARD STEPWISE VARIABLE SELECTION FOR INDEX MODELS

PubMed Central

Zhong, Wenxuan; Zhang, Tingting; Zhu, Yu; Liu, Jun S.

2012-01-01

In this article, a stepwise procedure, correlation pursuit (COP), is developed for variable selection under the sufficient dimension reduction framework, in which the response variable Y is influenced by the predictors X1, X2, …, Xp through an unknown function of a few linear combinations of them. Unlike linear stepwise regression, COP does not impose a special form of relationship (such as linear) between the response variable and the predictor variables. The COP procedure selects variables that attain the maximum correlation between the transformed response and the linear combination of the variables. Various asymptotic properties of the COP procedure are established, and in particular, its variable selection performance under diverging number of predictors and sample size has been investigated. The excellent empirical performance of the COP procedure in comparison with existing methods are demonstrated by both extensive simulation studies and a real example in functional genomics. PMID:23243388

Elastic, Optoelectronic and Thermoelectric Properties of the Lead-Free Halide Semiconductors Cs2AgBi X 6 ( X = Cl, Br): Ab Initio Investigation

NASA Astrophysics Data System (ADS)

Guechi, N.; Bouhemadou, A.; Bin-Omran, S.; Bourzami, A.; Louail, L.

2018-02-01

We report a detailed investigation of the elastic moduli, electronic band structure, density of states, chemical bonding, electron and hole effective masses, optical response functions and thermoelectric properties of the lead-free halide double perovskites Cs2AgBiCl6 and Cs2AgBiBr6 using the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA-PBEsol) and the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. Because of the presence of heavy elements in the studied compounds, we include the spin-orbit coupling (SOC) effect. Our calculated structural parameters agree very well with the available experimental and theoretical findings. Single-crystal and polycrystalline elastic constants are predicted using the total-energy versus strain approach. Three-dimensional representations of the crystallographic direction dependence on the shear modulus, Young's modulus and Poisson's ratio demonstrate a noticeable elastic anisotropy. The TB-mBJ potential with SOC yields an indirect band gap of 2.44 (1.93) eV for Cs2AgBiCl6 (Cs2AgBiBr6), in good agreement with the existing experimental data. The chemical bonding features are probed via density of states and valence electron density distribution calculations. Optical response functions were predicted from the calculated band structure. Both of the investigated compounds have a significant absorption coefficient (˜ 25 × 104 {cm}^{ - 1} ) in the visible range of sunlight. The thermoelectric properties of the title compounds were investigated using the FP-LAPW approach in combination with the semi-classical Boltzmann transport theory. The Cs2AgBiCl6 and Cs2AgBiBr6 compounds have a large thermopower S, which makes them potential candidates for thermoelectric applications.

Quantum Fisher Information as a function response to a weak external perturbation

NASA Astrophysics Data System (ADS)

Rojas, Fernando; Maytorena, Jesus A.

The quantum fisher information (QFI) is known as a good indicator of entanglement in a multipartite systems. In this work we show that it can be treated as an induced response to an external field, in the same spirit of the usual linear response theory, with respect to a linear combination of observables of each subsystem. We derive an expression for a corresponding linear dynamical susceptibilitywhich contains relevant information about entanglement properties of a multipartite system. This approach is applied to investigate the hybrid entanglement in the driven Jaynes-Cummings model. The Fisher susceptibility response function is obtained and allows us to characterize the changes on quantum correlations between the qubit and photon states, in terms of the driving frequency, atom-field coupling, and temperature. We acknowledge financial support from DGAPA PAPPIT IN105717.

Born-Oppenheimer Interatomic Forces from Simple, Local Kinetic Energy Density Functionals

NASA Astrophysics Data System (ADS)

Karasiev, V. V.; Trickey, S. B.; Harris, Frank E.

2006-10-01

Rapid calculation of Born-Oppenheimer (B-O) forces is essential for driving the so-called quantum region of a multi-scale molecular dynamics simulation. The success of density functional theory (DFT) with modern exchange-correlation approximations makes DFT an appealing choice for this role. But conventional Kohn-Sham DFT, even with various linear-scaling implementations, really is not fast enough to meet the challenge of complicated chemo-mechanical phenomena (e.g. stress-induced cracking in the presence of a solvent). Moreover, those schemes involve approximations that are difficult to check practically or to validate formally. A popular alternative, Car-Parrinello dynamics, does not guarantee motion on the B-O surface. Another approach, orbital-free DFT, is appealing but has proven difficult to implement because of the challenge of constructing reliable orbital-free (OF) approximations to the kinetic energy (KE) functional. To be maximally useful for multi-scale simulations, an OF-KE functional must be local (i.e. one-point). This requirement eliminates the two-point functionals designed to have proper linear-response behavior in the weakly inhomogeneous limit. In the face of these difficulties, we demonstrate that there is a way forward. By requiring only that the approximate functional deliver high-quality forces, by exploiting the “conjointness” hypothesis of Lee, Lee, and Parr, by enforcing a basic positivity constraint, and by parameterizing to a carefully selected, small set of molecules we are able to generate a KE functional that does a good job of describing various H q Si m O n clusters as well as CO (providing encouraging evidence of transferability). In addition to that positive result, we discuss several major negative results. First is definitive proof that the conjointness hypothesis is not correct, but nevertheless is useful. The second is the failure of a considerable variety of published KE functionals of the generalized gradient approximation type. Those functionals yield no minimum on the energy surface and give completely incorrect forces. In all cases, the problem can be traced to incorrect behavior of the functionals near the nuclei. Third, the seemingly obvious strategy of direct numerical fitting of OF-KE functional parameters to reproduce the energy surface of selected molecules is unsuccessful. The functionals that result are completely untransferable.

Fast, exact k-space sample density compensation for trajectories composed of rotationally symmetric segments, and the SNR-optimized image reconstruction from non-Cartesian samples.

PubMed

Mitsouras, Dimitris; Mulkern, Robert V; Rybicki, Frank J

2008-08-01

A recently developed method for exact density compensation of non uniformly arranged samples relies on the analytically known cross-correlations of Fourier basis functions corresponding to the traced k-space trajectory. This method produces a linear system whose solution represents compensated samples that normalize the contribution of each independent element of information that can be expressed by the underlying trajectory. Unfortunately, linear system-based density compensation approaches quickly become computationally demanding with increasing number of samples (i.e., image resolution). Here, it is shown that when a trajectory is composed of rotationally symmetric interleaves, such as spiral and PROPELLER trajectories, this cross-correlations method leads to a highly simplified system of equations. Specifically, it is shown that the system matrix is circulant block-Toeplitz so that the linear system is easily block-diagonalized. The method is described and demonstrated for 32-way interleaved spiral trajectories designed for 256 image matrices; samples are compensated non iteratively in a few seconds by solving the small independent block-diagonalized linear systems in parallel. Because the method is exact and considers all the interactions between all acquired samples, up to a 10% reduction in reconstruction error concurrently with an up to 30% increase in signal to noise ratio are achieved compared to standard density compensation methods. (c) 2008 Wiley-Liss, Inc.

Becoming angular momentum density flow through nonlinear mass transfer into a gravitating spheroidal body

NASA Astrophysics Data System (ADS)

Krot, A. M.

2009-04-01

A statistical theory for a cosmological body forming based on the spheroidal body model has been proposed in the works [1]-[4]. This work studies a slowly evolving process of gravitational condensation of a spheroidal body from an infinitely distributed gas-dust substance in space. The equation for an initial evolution of mass density function of a gas-dust cloud is considered here. It is found this equation coincides completely with the analogous equation for a slowly gravitational compressed spheroidal body [5]. A conductive flow in dissipative systems was investigated by I. Prigogine in his works (see, for example, [6], [7]). As it has been found in [2], [5], there exists a conductive antidiffusion flow in a slowly compressible gravitating spheroidal body. Applying the equation of continuity to this conductive flow density we obtain a linear antidiffusion equation [5]. However, if an intensity of conductive flow density increases sharply then the linear antidiffusion equation becomes a nonlinear one. Really, it was pointed to [6] analogous linear equations of diffusion or thermal conductivity transform in nonlinear equations respectively. In this case, the equation of continuity describes a nonlinear mass flow being a source of instabilities into a gravitating spheroidal body because the gravitational compression factor G is a function of not only time but a mass density. Using integral substitution we can reduce a nonlinear antidiffusion equation to the linear antidiffusion equation relative to a new function. If the factor G can be considered as a specific angular momentum then the new function is an angular momentum density. Thus, a nonlinear momentum density flow induces a flow of angular momentum density because streamlines of moving continuous substance come close into a gravitating spheroidal body. Really, the streamline approach leads to more tight interactions of "liquid particles" that implies a superposition of their specific angular momentums. This superposition forms an antidiffusion flow of an angular momentum density into a gravitating spheroidal body. References: [1] Krot, A.M. The statistical model of gravitational interaction of particles. Achievement in Modern Radioelectronics (spec.issue"Cosmic Radiophysics", Moscow), 1996, no.8, pp. 66-81 (in Russian). [2] Krot, A.M. Statistical description of gravitational field: a new approach. Proc. SPIE's 14th Annual Intern.Symp. "AeroSense", Orlando, Florida, USA, 2000, vol.4038, pp.1318-1329. [3] Krot, A.M. The statistical model of rotating and gravitating spheroidal body with the point of view of general relativity. Proc.35th COSPAR Scientific Assembly, Paris, France, 2004, Abstract A-00162. [4] Krot, A. The statistical approach to exploring formation of Solar system. Proc.EGU General Assembly, Vienna, Austria, 2006, Geophys.Res.Abstracts, vol.8, A-00216; SRef-ID: 1607-7962/gra/. [5] Krot, A.M. A statistical approach to investigate the formation of the solar system. Chaos, Solitons and Fractals, 2008, doi:10.1016/j.chaos.2008.06.014. [6] Glansdorff, P. and Prigogine, I. Thermodynamic Theory of Structure, Stability and Fluctuations. London, 1971. [7] Nicolis, G. and Prigogine, I. Self-organization in Nonequilibrium Systems:From Dissipative Structures to Order through Fluctuation. John Willey and Sons, New York etc., 1977.

Response of Korean pine’s functional traits to geography and climate

PubMed Central

Dong, Yichen

2017-01-01

This study analyzed the characteristics of Korean pine (Pinus koraiensis) functional trait responses to geographic and climatic factors in the eastern region of Northeast China (41°–48°N) and the linear relationships among Korean pine functional traits, to explore this species’ adaptability and ecological regulation strategies under different environmental conditions. Korean pine samples were collected from eight sites located at different latitudes, and the following factors were determined for each site: geographic factors—latitude, longitude, and altitude; temperature factors—mean annual temperature (MAT), growth season mean temperature (GST), and mean temperature of the coldest month (MTCM); and moisture factors—annual precipitation (AP), growth season precipitation (GSP), and potential evapotranspiration (PET). The Korean pine functional traits examined were specific leaf area (SLA), leaf thickness (LT), leaf dry matter content (LDMC), specific root length (SRL), leaf nitrogen content (LNC), leaf phosphorus content (LPC), root nitrogen content (RNC), and root phosphorus content (RPC). The results showed that Korean pine functional traits were significantly correlated to latitude, altitude, GST, MTCM, AP, GSP, and PET. Among the Korean pine functional traits, SLA showed significant linear relationships with LT, LDMC, LNC, LPC, and RPC, and LT showed significant linear relationships with LDMC, SRL, LNC, LPC, RNC, and RPC; the linear relationships between LNC, LPC, RNC, and RPC were also significant. In conclusion, Korean pine functional trait responses to latitude resulted in its adaptation to geographic and climatic factors. The main limiting factors were precipitation and evapotranspiration, followed by altitude, latitude, GST, and MTCM. The impacts of longitude and MAT were not obvious. Changes in precipitation and temperature were most responsible for the close correlation among Korean pine functional traits, reflecting its adaption to habitat variation. PMID:28886053

Response of Korean pine's functional traits to geography and climate.

PubMed

Dong, Yichen; Liu, Yanhong

2017-01-01

This study analyzed the characteristics of Korean pine (Pinus koraiensis) functional trait responses to geographic and climatic factors in the eastern region of Northeast China (41°-48°N) and the linear relationships among Korean pine functional traits, to explore this species' adaptability and ecological regulation strategies under different environmental conditions. Korean pine samples were collected from eight sites located at different latitudes, and the following factors were determined for each site: geographic factors-latitude, longitude, and altitude; temperature factors-mean annual temperature (MAT), growth season mean temperature (GST), and mean temperature of the coldest month (MTCM); and moisture factors-annual precipitation (AP), growth season precipitation (GSP), and potential evapotranspiration (PET). The Korean pine functional traits examined were specific leaf area (SLA), leaf thickness (LT), leaf dry matter content (LDMC), specific root length (SRL), leaf nitrogen content (LNC), leaf phosphorus content (LPC), root nitrogen content (RNC), and root phosphorus content (RPC). The results showed that Korean pine functional traits were significantly correlated to latitude, altitude, GST, MTCM, AP, GSP, and PET. Among the Korean pine functional traits, SLA showed significant linear relationships with LT, LDMC, LNC, LPC, and RPC, and LT showed significant linear relationships with LDMC, SRL, LNC, LPC, RNC, and RPC; the linear relationships between LNC, LPC, RNC, and RPC were also significant. In conclusion, Korean pine functional trait responses to latitude resulted in its adaptation to geographic and climatic factors. The main limiting factors were precipitation and evapotranspiration, followed by altitude, latitude, GST, and MTCM. The impacts of longitude and MAT were not obvious. Changes in precipitation and temperature were most responsible for the close correlation among Korean pine functional traits, reflecting its adaption to habitat variation.

Application of Statistic Experimental Design to Assess the Effect of Gammairradiation Pre-Treatment on the Drying Characteristics and Qualities of Wheat

NASA Astrophysics Data System (ADS)

Yu, Yong; Wang, Jun

Wheat, pretreated by 60Co gamma irradiation, was dried by hot-air with irradiation dosage 0-3 kGy, drying temperature 40-60 °C, and initial moisture contents 19-25% (drying basis). The drying characteristics and dried qualities of wheat were evaluated based on drying time, average dehydration rate, wet gluten content (WGC), moisture content of wet gluten (MCWG)and titratable acidity (TA). A quadratic rotation-orthogonal composite experimental design, with three variables (at five levels) and five response functions, and analysis method were employed to study the effect of three variables on the individual response functions. The five response functions (drying time, average dehydration rate, WGC, MCWG, TA) correlated with these variables by second order polynomials consisting of linear, quadratic and interaction terms. A high correlation coefficient indicated the suitability of the second order polynomial to predict these response functions. The linear, interaction and quadratic effects of three variables on the five response functions were all studied.

Impulse-response functions and anthropogenic CO2

NASA Technical Reports Server (NTRS)

Tubiello, Francesco N.; Oppenheimer, Michael

1995-01-01

Non-linearities in the carbon cycle make the response to atmospheric CO2 perturbations dependent on emission history. We show that even when linear representations of the carbon cycle are used, the calculation of time scales characterizing the removal of excess CO2 depends on past emissions.

Curvature and frontier orbital energies in density functional theory

NASA Astrophysics Data System (ADS)

Kronik, Leeor; Stein, Tamar; Autschbach, Jochen; Govind, Niranjan; Baer, Roi

2013-03-01

Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus particle number is a series of linear segments between integer electron points; (ii) Across an integer number of electrons, the exchange-correlation potential may ``jump'' by a constant, known as the derivative discontinuity (DD). Here, we show analytically that in both the original and the generalized Kohn-Sham formulation of DFT, the two are in fact two sides of the same coin. Absence of a derivative discontinuity necessitates deviation from piecewise linearity, and the latter can be used to correct for the former, thereby restoring the physical meaning of the orbital energies. Using selected small molecules, we show that this results in a simple correction scheme for any underlying functional, including semi-local and hybrid functionals as well as Hartree-Fock theory, suggesting a practical correction for the infamous gap problem of DFT. Moreover, we show that optimally-tuned range-separated hybrid functionals can inherently minimize both DD and curvature, thus requiring no correction, and show that this can be used as a sound theoretical basis for novel tuning strategies.

Describing a Strongly Correlated Model System with Density Functional Theory.

PubMed

Kong, Jing; Proynov, Emil; Yu, Jianguo; Pachter, Ruth

2017-07-06

The linear chain of hydrogen atoms, a basic prototype for the transition from a metal to Mott insulator, is studied with a recent density functional theory model functional for nondynamic and strong correlation. The computed cohesive energy curve for the transition agrees well with accurate literature results. The variation of the electronic structure in this transition is characterized with a density functional descriptor that yields the atomic population of effectively localized electrons. These new methods are also applied to the study of the Peierls dimerization of the stretched even-spaced Mott insulator to a chain of H 2 molecules, a different insulator. The transitions among the two insulating states and the metallic state of the hydrogen chain system are depicted in a semiquantitative phase diagram. Overall, we demonstrate the capability of studying strongly correlated materials with a mean-field model at the fundamental level, in contrast to the general pessimistic view on such a feasibility.

Comparative study of microwave radiation-induced magnetoresistive oscillations induced by circularly- and linearly- polarized photo-excitation

PubMed Central

Ye, Tianyu; Liu, Han-Chun; Wang, Zhuo; Wegscheider, W.; Mani, Ramesh G.

2015-01-01

A comparative study of the radiation-induced magnetoresistance oscillations in the high mobility GaAs/AlGaAs heterostructure two dimensional electron system (2DES) under linearly- and circularly- polarized microwave excitation indicates a profound difference in the response observed upon rotating the microwave launcher for the two cases, although circularly polarized microwave radiation induced magnetoresistance oscillations observed at low magnetic fields are similar to the oscillations observed with linearly polarized radiation. For the linearly polarized radiation, the magnetoresistive response is a strong sinusoidal function of the launcher rotation (or linear polarization) angle, θ. For circularly polarized radiation, the oscillatory magnetoresistive response is hardly sensitive to θ. PMID:26450679

Comparative study of microwave radiation-induced magnetoresistive oscillations induced by circularly- and linearly- polarized photo-excitation.

PubMed

Ye, Tianyu; Liu, Han-Chun; Wang, Zhuo; Wegscheider, W; Mani, Ramesh G

2015-10-09

A comparative study of the radiation-induced magnetoresistance oscillations in the high mobility GaAs/AlGaAs heterostructure two dimensional electron system (2DES) under linearly- and circularly- polarized microwave excitation indicates a profound difference in the response observed upon rotating the microwave launcher for the two cases, although circularly polarized microwave radiation induced magnetoresistance oscillations observed at low magnetic fields are similar to the oscillations observed with linearly polarized radiation. For the linearly polarized radiation, the magnetoresistive response is a strong sinusoidal function of the launcher rotation (or linear polarization) angle, θ. For circularly polarized radiation, the oscillatory magnetoresistive response is hardly sensitive to θ.

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

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

Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.

Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for coarse grained models of electrolyte solution. Here, we provide rigorous definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation (DFT-MD) and isolate the effects of charge and cavitation,more » comparing to the Born (linear response) model. We show that using uncorrected Ewald summation leads to highly unphysical values for the solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry (CHA) for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. This suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation. We would like to thank Thomas Beck, Shawn Kathmann, Richard Remsing and John Weeks for helpful discussions. Computing resources were generously allocated by PNNL's Institutional Computing program. This research also used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. TTD, GKS, and CJM were supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. MDB was supported by MS3 (Materials Synthesis and Simulation Across Scales) Initiative, a Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory (PNNL). PNNL is a multi-program national laboratory operated by Battelle for the U.S. Department of Energy.« less

Communication: Symmetrical quasi-classical analysis of linear optical spectroscopy

NASA Astrophysics Data System (ADS)

Provazza, Justin; Coker, David F.

2018-05-01

The symmetrical quasi-classical approach for propagation of a many degree of freedom density matrix is explored in the context of computing linear spectra. Calculations on a simple two state model for which exact results are available suggest that the approach gives a qualitative description of peak positions, relative amplitudes, and line broadening. Short time details in the computed dipole autocorrelation function result in exaggerated tails in the spectrum.

Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods

DOE PAGES

Kolb, Brian; Lentz, Levi C.; Kolpak, Alexie M.

2017-04-26

Modern ab initio methods have rapidly increased our understanding of solid state materials properties, chemical reactions, and the quantum interactions between atoms. However, poor scaling often renders direct ab initio calculations intractable for large or complex systems. There are two obvious avenues through which to remedy this problem: (i) develop new, less expensive methods to calculate system properties, or (ii) make existing methods faster. This paper describes an open source framework designed to pursue both of these avenues. PROPhet (short for PROPerty Prophet) utilizes machine learning techniques to find complex, non-linear mappings between sets of material or system properties. Themore » result is a single code capable of learning analytical potentials, non-linear density functionals, and other structure-property or property-property relationships. These capabilities enable highly accurate mesoscopic simulations, facilitate computation of expensive properties, and enable the development of predictive models for systematic materials design and optimization. Here, this work explores the coupling of machine learning to ab initio methods through means both familiar (e.g., the creation of various potentials and energy functionals) and less familiar (e.g., the creation of density functionals for arbitrary properties), serving both to demonstrate PROPhet’s ability to create exciting post-processing analysis tools and to open the door to improving ab initio methods themselves with these powerful machine learning techniques.« less

Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods

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

Kolb, Brian; Lentz, Levi C.; Kolpak, Alexie M.

Modern ab initio methods have rapidly increased our understanding of solid state materials properties, chemical reactions, and the quantum interactions between atoms. However, poor scaling often renders direct ab initio calculations intractable for large or complex systems. There are two obvious avenues through which to remedy this problem: (i) develop new, less expensive methods to calculate system properties, or (ii) make existing methods faster. This paper describes an open source framework designed to pursue both of these avenues. PROPhet (short for PROPerty Prophet) utilizes machine learning techniques to find complex, non-linear mappings between sets of material or system properties. Themore » result is a single code capable of learning analytical potentials, non-linear density functionals, and other structure-property or property-property relationships. These capabilities enable highly accurate mesoscopic simulations, facilitate computation of expensive properties, and enable the development of predictive models for systematic materials design and optimization. Here, this work explores the coupling of machine learning to ab initio methods through means both familiar (e.g., the creation of various potentials and energy functionals) and less familiar (e.g., the creation of density functionals for arbitrary properties), serving both to demonstrate PROPhet’s ability to create exciting post-processing analysis tools and to open the door to improving ab initio methods themselves with these powerful machine learning techniques.« less

Modified Fourth-Order Kinetic Energy Gradient Expansion with Hartree Potential-Dependent Coefficients.

PubMed

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

2017-09-12

Using the semiclassical neutral atom theory, we developed a modified fourth-order kinetic energy (KE) gradient expansion (GE4m) that keeps unchanged all the linear-response terms of the uniform electron gas and gives a significant improvement with respect to the known semilocal functionals for both large atoms and jellium surfaces. On the other hand, GE4m is not accurate for light atoms; thus, we modified the GE4m coefficients making them dependent on a novel ingredient, the reduced Hartree potential, recently introduced in the Journal of Chemical Physics 2016, 145, 084110, in the context of exchange functionals. The resulting KE gradient expansion functional, named uGE4m, belongs to the novel class of u-meta-generalized-gradient-approximations (uMGGA) whose members depend on the conventional ingredients (i.e., the reduced gradient and Laplacian of the density) as well as on the reduced Hartree potential. To test uGE4m, we defined an appropriate benchmark (including total KE and KE differences for atoms, molecules and jellium clusters) for gradient expansion functionals, that is, including only those systems which are mainly described by a slowly varying density regime. While most of the GGA and meta-GGA KE functionals (we tested 18 of them) are accurate for some properties and inaccurate for others, uGE4m shows a consistently good performance for all the properties considered. This represents a qualitative boost in the KE functional development and highlights the importance of the reduced Hartree potential for the construction of next-generation KE functionals.

An N-body Integrator for Planetary Rings

NASA Astrophysics Data System (ADS)

Hahn, Joseph M.

2011-04-01

A planetary ring that is disturbed by a satellite's resonant perturbation can respond in an organized way. When the resonance lies in the ring's interior, the ring responds via an m-armed spiral wave, while a ring whose edge is confined by the resonance exhibits an m-lobed scalloping along the ring-edge. The amplitude of these disturbances are sensitive to ring surface density and viscosity, so modelling these phenomena can provide estimates of the ring's properties. However a brute force attempt to simulate a ring's full azimuthal extent with an N-body code will likely fail because of the large number of particles needed to resolve the ring's behavior. Another impediment is the gravitational stirring that occurs among the simulated particles, which can wash out the ring's organized response. However it is possible to adapt an N-body integrator so that it can simulate a ring's collective response to resonant perturbations. The code developed here uses a few thousand massless particles to trace streamlines within the ring. Particles are close in a radial sense to these streamlines, which allows streamlines to be treated as straight wires of constant linear density. Consequently, gravity due to these streamline is a simple function of the particle's radial distance to all streamlines. And because particles are responding to smooth gravitating streamlines, rather than discrete particles, this method eliminates the stirring that ordinarily occurs in brute force N-body calculations. Note also that ring surface density is now a simple function of streamline separations, so effects due to ring pressure and viscosity are easily accounted for, too. A poster will describe this N-body method in greater detail. Simulations of spiral density waves and scalloped ring-edges are executed in typically ten minutes on a desktop PC, and results for Saturn's A and B rings will be presented at conference time.

Atomic picture of elastic deformation in a metallic glass

NASA Astrophysics Data System (ADS)

Wang, X. D.; Aryal, S.; Zhong, C.; Ching, W. Y.; Sheng, H. W.; Zhang, H.; Zhang, D. X.; Cao, Q. P.; Jiang, J. Z.

2015-03-01

The tensile behavior of a Ni60Nb40 metallic glass (MG) has been studied by using ab initio density functional theory (DFT) calculation with a large cell containing 1024 atoms (614 Ni and 410 Nb). We provide insight into how a super elastic limit can be achieved in a MG. Spatially inhomogeneous responses of single atoms and also major polyhedra are found to change greatly with increasing external stress when the strain is over 2%, causing the intrinsically viscoelastic behavior. We uncover the origin of the observed super elastic strain limit under tension (including linear and viscoelastic strains) in small-sized MG samples, mainly caused by inhomogeneous distribution of excess volumes in the form of newly formed subatomic cavities.

Atomic picture of elastic deformation in a metallic glass.

PubMed

Wang, X D; Aryal, S; Zhong, C; Ching, W Y; Sheng, H W; Zhang, H; Zhang, D X; Cao, Q P; Jiang, J Z

2015-03-17

The tensile behavior of a Ni60Nb40 metallic glass (MG) has been studied by using ab initio density functional theory (DFT) calculation with a large cell containing 1024 atoms (614 Ni and 410 Nb). We provide insight into how a super elastic limit can be achieved in a MG. Spatially inhomogeneous responses of single atoms and also major polyhedra are found to change greatly with increasing external stress when the strain is over 2%, causing the intrinsically viscoelastic behavior. We uncover the origin of the observed super elastic strain limit under tension (including linear and viscoelastic strains) in small-sized MG samples, mainly caused by inhomogeneous distribution of excess volumes in the form of newly formed subatomic cavities.

Atomic picture of elastic deformation in a metallic glass

DOE PAGES

Wang, X. D.; Aryal, S.; Zhong, C.; ...

2015-03-17

The tensile behavior of a Ni₆₀Nb₄₀ metallic glass (MG) has been studied by using ab initio density functional theory (DFT) calculation with a large cell containing 1024 atoms (614 Ni and 410 Nb). We provide insight into how a super elastic limit can be achieved in a MG. Spatially inhomogeneous responses of single atoms and also major polyhedra are found to change greatly with increasing external stress when the strain is over 2%, causing the intrinsically viscoelastic behavior. We uncover the origin of the observed super elastic strain limit under tension (including linear and viscoelastic strains) in small-sized MG samples,more » mainly caused by inhomogeneous distribution of excess volumes in the form of newly formed subatomic cavities.« less

A reformulation of the coupled perturbed self-consistent field equations entirely within a local atomic orbital density matrix-based scheme

NASA Astrophysics Data System (ADS)

Ochsenfeld, Christian; Head-Gordon, Martin

1997-05-01

To exploit the exponential decay found in numerical studies for the density matrix and its derivative with respect to nuclear displacements, we reformulate the coupled perturbed self-consistent field (CPSCF) equations and a quadratically convergent SCF (QCSCF) method for Hartree-Fock and density functional theory within a local density matrix-based scheme. Our D-CPSCF (density matrix-based CPSCF) and D-QCSCF schemes open the way for exploiting sparsity and to achieve asymptotically linear scaling of computational complexity with molecular size ( M), in case of D-CPSCF for all O( M) derivative densities. Furthermore, these methods are even for small molecules strongly competitive to conventional algorithms.

Pointwise influence matrices for functional-response regression.

PubMed

Reiss, Philip T; Huang, Lei; Wu, Pei-Shien; Chen, Huaihou; Colcombe, Stan

2017-12-01

We extend the notion of an influence or hat matrix to regression with functional responses and scalar predictors. For responses depending linearly on a set of predictors, our definition is shown to reduce to the conventional influence matrix for linear models. The pointwise degrees of freedom, the trace of the pointwise influence matrix, are shown to have an adaptivity property that motivates a two-step bivariate smoother for modeling nonlinear dependence on a single predictor. This procedure adapts to varying complexity of the nonlinear model at different locations along the function, and thereby achieves better performance than competing tensor product smoothers in an analysis of the development of white matter microstructure in the brain. © 2017, The International Biometric Society.

Sleep spindles may predict response to cognitive-behavioral therapy for chronic insomnia.

PubMed

Dang-Vu, Thien Thanh; Hatch, Benjamin; Salimi, Ali; Mograss, Melodee; Boucetta, Soufiane; O'Byrne, Jordan; Brandewinder, Marie; Berthomier, Christian; Gouin, Jean-Philippe

2017-11-01

While cognitive-behavioral therapy for insomnia constitutes the first-line treatment for chronic insomnia, only few reports have investigated how sleep architecture relates to response to this treatment. In this pilot study, we aimed to determine whether pre-treatment sleep spindle density predicts treatment response to cognitive-behavioral therapy for insomnia. Twenty-four participants with chronic primary insomnia participated in a 6-week cognitive-behavioral therapy for insomnia performed in groups of 4-6 participants. Treatment response was assessed using the Pittsburgh Sleep Quality Index and the Insomnia Severity Index measured at pre- and post-treatment, and at 3- and 12-months' follow-up assessments. Secondary outcome measures were extracted from sleep diaries over 7 days and overnight polysomnography, obtained at pre- and post-treatment. Spindle density during stage N2-N3 sleep was extracted from polysomnography at pre-treatment. Hierarchical linear modeling analysis assessed whether sleep spindle density predicted response to cognitive-behavioral therapy. After adjusting for age, sex, and education level, lower spindle density at pre-treatment predicted poorer response over the 12-month follow-up, as reflected by a smaller reduction in Pittsburgh Sleep Quality Index over time. Reduced spindle density also predicted lower improvements in sleep diary sleep efficiency and wake after sleep onset immediately after treatment. There were no significant associations between spindle density and changes in the Insomnia Severity Index or polysomnography variables over time. These preliminary results suggest that inter-individual differences in sleep spindle density in insomnia may represent an endogenous biomarker predicting responsiveness to cognitive-behavioral therapy. Insomnia with altered spindle activity might constitute an insomnia subtype characterized by a neurophysiological vulnerability to sleep disruption associated with impaired responsiveness to cognitive-behavioral therapy. Copyright © 2017 Elsevier B.V. All rights reserved.

Non-linear vacuum polarization in strong fields

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

Gyulassy, M.

1981-07-01

The Wichmann-Kroll formalism for calculating the vacuum polarization density to first order in ..cap alpha.. but to all orders in Z..cap alpha.. is derived. The most essential quantity is shown to be the electrons Green's function in these calculations. The method of constructing that Green's function in the field of finite radius nuclei is then presented.

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.

Two is better than one: joint statistics of density and velocity in concentric spheres as a cosmological probe

NASA Astrophysics Data System (ADS)

Uhlemann, C.; Codis, S.; Hahn, O.; Pichon, C.; Bernardeau, F.

2017-08-01

The analytical formalism to obtain the probability distribution functions (PDFs) of spherically averaged cosmic densities and velocity divergences in the mildly non-linear regime is presented. A large-deviation principle is applied to those cosmic fields assuming their most likely dynamics in spheres is set by the spherical collapse model. We validate our analytical results using state-of-the-art dark matter simulations with a phase-space resolved velocity field finding a 2 per cent level agreement for a wide range of velocity divergences and densities in the mildly non-linear regime (˜10 Mpc h-1 at redshift zero), usually inaccessible to perturbation theory. From the joint PDF of densities and velocity divergences measured in two concentric spheres, we extract with the same accuracy velocity profiles and conditional velocity PDF subject to a given over/underdensity that are of interest to understand the non-linear evolution of velocity flows. Both PDFs are used to build a simple but accurate maximum likelihood estimator for the redshift evolution of the variance of both the density and velocity divergence fields, which have smaller relative errors than their sample variances when non-linearities appear. Given the dependence of the velocity divergence on the growth rate, there is a significant gain in using the full knowledge of both PDFs to derive constraints on the equation of state-of-dark energy. Thanks to the insensitivity of the velocity divergence to bias, its PDF can be used to obtain unbiased constraints on the growth of structures (σ8, f) or it can be combined with the galaxy density PDF to extract bias parameters.

Sexual Response Models: Toward a More Flexible Pattern of Women's Sexuality.

PubMed

Ferenidou, Fotini; Kirana, Paraskevi-Sofia; Fokas, Konstantinos; Hatzichristou, Dimitrios; Athanasiadis, Loukas

2016-09-01

Recent research suggests that none of the current theoretical models can sufficiently describe women's sexual response, because several factors and situations can influence this. To explore individual variations of a sexual model that describes women's sexual responses and to assess the association of endorsement of that model with sexual dysfunctions and reasons to engage in sexual activity. A sample of 157 randomly selected hospital employees completed self-administered questionnaires. Two models were developed: one merged the Master and Johnson model with the Kaplan model (linear) and the other was the Basson model (circular). Sexual function was evaluated by the Female Sexual Function Index and the Brief Sexual Symptom Checklist for Women. The Reasons for Having Sex Questionnaire was administered to investigate the reasons for which women have sex. Women reported that their current sexual experiences were at times consistent with the linear and circular models (66.9%), only the linear model (27%), only the circular model (5.4%), and neither model (0.7%). When the groups were reconfigured to the group that endorsed more than 5 of 10 sexual experiences, 64.3% of women endorsed the linear model, 20.4% chose the linear and circular models, 14.6% chose the circular model, and 0.7% selected neither. The Female Sexual Function Index, demographic factors, having sex for insecurity reasons, and sexual satisfaction correlated with the endorsement of a sexual response model. When these factors were entered in a stepwise logistic regression analysis, only the Female Sexual Function Index and having sex for insecurity reasons maintained a significant association with the sexual response model. The present study emphasizes the heterogeneity of female sexuality, with most of the sample reporting alternating between the linear and circular models. Sexual dysfunctions and having sex for insecurity reasons were associated with the Basson model. Copyright © 2016 International Society for Sexual Medicine. Published by Elsevier Inc. All rights reserved.

Density fluctuation in HT-6M tokamak by CO2 laser scattering

NASA Astrophysics Data System (ADS)

Zeng, Lei; Cao, Jinxiang; Zhu, Guoliang; Ding, Weixing; Yu, Chang-Xuan; Zhang, Daqing; Li, Youyi

1993-09-01

The small scale density fluctuations in the interior of HT-6M Ohmic plasma have been studied by CO2 laser collective scattering system in deuterium discharges covering a wide range of nqa (chord-average density times safety factor at the limiter) and energy confinement time. The relative density fluctuation level in the interior is inversely proportional to the toroidal magnetic field and average density, and the energy confinement time (tau) E decreases with the fluctuation level increasing in the region where (tau) E linearly increases with nq0.5a and satisfies the Goldston scaling law. It is suggested that the microturbulence in the interior zone is responsible for anomalous transport in tokamaks.

Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory

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

Wang, Hao; Yang, Weitao, E-mail: weitao.yang@duke.edu; Department of Physics, Duke University, Durham, North Carolina 27708

We developed a new method to calculate the atomic polarizabilities by fitting to the electrostatic potentials (ESPs) obtained from quantum mechanical (QM) calculations within the linear response theory. This parallels the conventional approach of fitting atomic charges based on electrostatic potentials from the electron density. Our ESP fitting is combined with the induced dipole model under the perturbation of uniform external electric fields of all orientations. QM calculations for the linear response to the external electric fields are used as input, fully consistent with the induced dipole model, which itself is a linear response model. The orientation of the uniformmore » external electric fields is integrated in all directions. The integration of orientation and QM linear response calculations together makes the fitting results independent of the orientations and magnitudes of the uniform external electric fields applied. Another advantage of our method is that QM calculation is only needed once, in contrast to the conventional approach, where many QM calculations are needed for many different applied electric fields. The molecular polarizabilities obtained from our method show comparable accuracy with those from fitting directly to the experimental or theoretical molecular polarizabilities. Since ESP is directly fitted, atomic polarizabilities obtained from our method are expected to reproduce the electrostatic interactions better. Our method was used to calculate both transferable atomic polarizabilities for polarizable molecular mechanics’ force fields and nontransferable molecule-specific atomic polarizabilities.« less

First-principles study of complex material systems

NASA Astrophysics Data System (ADS)

He, Lixin

This thesis covers several topics concerning the study of complex materials systems by first-principles methods. It contains four chapters. A brief, introductory motivation of this work will be given in Chapter 1. In Chapter 2, I will give a short overview of the first-principles methods, including density-functional theory (DFT), planewave pseudopotential methods, and the Berry-phase theory of polarization in crystallines insulators. I then discuss in detail the locality and exponential decay properties of Wannier functions and of related quantities such as the density matrix, and their application in linear-scaling algorithms. In Chapter 3, I investigate the interaction of oxygen vacancies and 180° domain walls in tetragonal PbTiO3 using first-principles methods. Our calculations indicate that the oxygen vacancies have a lower formation energy in the domain wall than in the bulk, thereby confirming the tendency of these defects to migrate to, and pin, the domain walls. The pinning energies are reported for each of the three possible orientations of the original Ti--O--Ti bonds, and attempts to model the results with simple continuum models are discussed. CaCu3Ti4O12 (CCTO) has attracted a lot of attention recently because it was found to have an enormous dielectric response over a very wide temperature range. In Chapter 4, I study the electronic and lattice structure, and the lattice dynamical properties, of this system. Our first-principles calculations together with experimental results point towards an extrinsic mechanism as the origin of the unusual dielectric response.

Do Quercus ilex woodlands undergo abrupt non-linear functional changes in response to human disturbance along a climatic gradient?

NASA Astrophysics Data System (ADS)

Bochet, Esther; García-Fayos, Patricio; José Molina, Maria; Moreno de las Heras, Mariano; Espigares, Tíscar; Nicolau, Jose Manuel; Monleon, Vicente

2017-04-01

Theoretical models predict that drylands are particularly prone to suffer critical transitions with abrupt non-linear changes in their structure and functions as a result of the existing complex interactions between climatic fluctuations and human disturbances. However, so far, few studies provide empirical data to validate these models. We aim at determining how holm oak (Quercus ilex) woodlands undergo changes in their functions in response to human disturbance along an aridity gradient (from semi-arid to sub-humid conditions), in eastern Spain. For that purpose, we used (a) remote-sensing estimations of precipitation-use-efficiency (PUE) from enhanced vegetation index (EVI) observations performed in 231x231 m plots of the Moderate Resolution Imaging Spectroradiometer (MODIS); (b) biological and chemical soil parameter determinations (extracellular soil enzyme activity, soil respiration, nutrient cycling processes) from soil sampled in the same plots; (c) vegetation parameter determinations (ratio of functional groups) from vegetation surveys performed in the same plots. We analyzed and compared the shape of the functional change (in terms of PUE and soil and vegetation parameters) in response to human disturbance intensity for our holm oak sites along the aridity gradient. Overall, our results evidenced important differences in the shape of the functional change in response to human disturbance between climatic conditions. Semi-arid areas experienced a more accelerated non-linear decrease with an increasing disturbance intensity than sub-humid ones. The proportion of functional groups (herbaceous vs. woody cover) played a relevant role in the shape of the functional response of the holm oak sites to human disturbance.

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.

Comparison of dental implant stabilities by impact response and resonance frequencies using artificial bone.

PubMed

Kim, Dae-Seung; Lee, Woo-Jin; Choi, Soon-Chul; Lee, Sam-Sun; Heo, Min-Suk; Huh, Kyung-Hoe; Kim, Tae-Il; Yi, Won-Jin

2014-06-01

We compared implant stability as determined by the peak frequency from the impact response with the implant stability quotient (ISQ) by resonance frequency analysis (RFA) in various artificial bone conditions. The clinical bone conditions were simulated using an artificial bone material with different cortical thicknesses and trabecular densities. The artificial bone material was solid, rigid polyurethane. The polyurethane foam of 0.8g/cm(3) density was used for the cortical bone layer, and that of 0.08, 0.16, 0.24, 0.32, and 0.48g/cm(3) densities for the trabecular bone layer. The cortical bone material of 4 different thicknesses (1.4, 1.6, 1.8, and 2.0mm) was attached to the trabecular bone with varying density. Two types of dental implants (10 and 13mm lengths of 4.0mm diameter) were placed into the artificial bone blocks. An inductive sensor was used to measure the vibration caused by tapping the adapter-implant assembly. The peak frequency of the power spectrum of the impact response was used as the criterion for implant stability. The ISQ value was also measured for the same conditions. The stability, as measured by peak frequency (SPF) and ISQ value, increased as the trabecular density and the cortical density increased in linear regression analysis. The SPF and ISQ values were highly correlated with each other when the trabecular bone density and cortical bone thickness changed (Pearson correlation=0.90, p<0.01). The linear regression of the SPF with the cortical bone thickness showed higher goodness of fit (R(2) measure) than the ISQ value with the cortical bone thickness. The SPF could differentiate implantation conditions as many as the ISQ value when the trabecular bone density and the cortical density changed. However, the ISQ value was not consistent with the general stability tendency in some conditions. The SPF showed better consistency and differentiability with implant stability than the ISQ value by resonance frequency analysis in the various implantation conditions. Copyright © 2013 IPEM. Published by Elsevier Ltd. All rights reserved.

Microturbulence in HT-6M Tokamak

NASA Astrophysics Data System (ADS)

Zeng, Lei; Yu, Changxuan; Cao, Jinxiang; Zhu, Guoliang; Zhang, Daqing; Li, Youyi

1993-08-01

The small scale density fluctuations in the interior of HT-6M Ohmic plasma have been studied by CO2 laser collective scattering system in deuterium discharges covering a range of bar neqa (chord-average density times safety factor at the limiter) and energy confinement time. The relative density fluctuation level in the interior is inversely proportional to the toroidal magnetic field and average density, and the energy confinement time τE decreases with the fluctuation level increasing in the region where τE linearly increases with bar neqa and statisfies the Goldston scaling law. It is suggested that the microturbulence in the interior zone is responsible for anomalous transport in tokamaks.

Numerical investigation of frequency spectrum in the Hasegawa-Wakatani model

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

Kim, Juhyung; Terry, P. W.

2013-10-15

The wavenumber-frequency spectrum of the two-dimensional Hasegawa-Wakatani model is investigated in the hydrodynamic, intermediate, and adiabatic regimes. A nonlinear frequency and a line width related to energy transfer properties provide a measure of the average frequency and spectral broadening, respectively. In the adiabatic regime, narrow spectra, typical of wave turbulence, are observed with a nonlinear frequency shift in the electron drift direction. In the hydrodynamic regime, broad spectra with almost zero nonlinear frequencies are observed. Nonlinear frequency shifts are shown to be related to nonlinear energy transfer by vorticity advection through the high frequency region of the spectrum. In themore » intermediate regime, the nonlinear frequency shift for density fluctuations is observed to be weaker than that of electrostatic potential fluctuations. The weaker frequency shift of the density fluctuations is due to nonlinear density advection, which favors energy transfer in the low frequency range. Both the nonlinear frequency and the spectral width increase with poloidal wavenumber k{sub y}. In addition, in the adiabatic regime where the nonlinear interactions manifest themselves in the nonlinear frequency shift, the cross-phase between the density and potential fluctuations is observed to match a linear relation, but only if the linear response of the linearly stable eigenmode branch is included. Implications of these numerical observations are discussed.« less

[Calculating the stark broadening of welding arc spectra by Fourier transform method].

PubMed

Pan, Cheng-Gang; Hua, Xue-Ming; Zhang, Wang; Li, Fang; Xiao, Xiao

2012-07-01

It's the most effective and accurate method to calculate the electronic density of plasma by using the Stark width of the plasma spectrum. However, it's difficult to separate Stark width from the composite spectrum linear produced by several mechanisms. In the present paper, Fourier transform was used to separate the Lorentz linear from the spectrum observed, thus to get the accurate Stark width. And we calculated the distribution of the TIG welding arc plasma. This method does not need to measure arc temperature accurately, to measure the width of the plasma spectrum broadened by instrument, and has the function to reject the noise data. The results show that, on the axis, the electron density of TIG welding arc decreases with the distance from tungsten increasing, and changes from 1.21 X 10(17) cm(-3) to 1.58 x 10(17) cm(-3); in the radial, the electron density decreases with the distance from axis increasing, and near the tungsten zone the biggest electronic density is off axis.

Response of discrete linear systems to forcing functions with inequality constraints.

NASA Technical Reports Server (NTRS)

Michalopoulos, C. D.; Riley, T. A.

1972-01-01

An analysis is made of the maximum response of discrete, linear mechanical systems to arbitrary forcing functions which lie within specified bounds. Primary attention is focused on the complete determination of the forcing function which will engender maximum displacement to any particular mass element of a multi-degree-of-freedom system. In general, the desired forcing function is found to be a bang-bang type function, i.e., a function which switches from the maximum to the minimum bound and vice-versa at certain instants of time. Examples of two-degree-of-freedom systems, with and without damping, are presented in detail. Conclusions are drawn concerning the effect of damping on the switching times and the general procedure for finding these times is discussed.

Extending the range of real time density matrix renormalization group simulations

NASA Astrophysics Data System (ADS)

Kennes, D. M.; Karrasch, C.

2016-03-01

We discuss a few simple modifications to time-dependent density matrix renormalization group (DMRG) algorithms which allow to access larger time scales. We specifically aim at beginners and present practical aspects of how to implement these modifications within any standard matrix product state (MPS) based formulation of the method. Most importantly, we show how to 'combine' the Schrödinger and Heisenberg time evolutions of arbitrary pure states | ψ 〉 and operators A in the evaluation of 〈A〉ψ(t) = 〈 ψ | A(t) | ψ 〉 . This includes quantum quenches. The generalization to (non-)thermal mixed state dynamics 〈A〉ρ(t) =Tr [ ρA(t) ] induced by an initial density matrix ρ is straightforward. In the context of linear response (ground state or finite temperature T > 0) correlation functions, one can extend the simulation time by a factor of two by 'exploiting time translation invariance', which is efficiently implementable within MPS DMRG. We present a simple analytic argument for why a recently-introduced disentangler succeeds in reducing the effort of time-dependent simulations at T > 0. Finally, we advocate the python programming language as an elegant option for beginners to set up a DMRG code.

Non-Gaussian probabilistic MEG source localisation based on kernel density estimation☆

PubMed Central

Mohseni, Hamid R.; Kringelbach, Morten L.; Woolrich, Mark W.; Baker, Adam; Aziz, Tipu Z.; Probert-Smith, Penny

2014-01-01

There is strong evidence to suggest that data recorded from magnetoencephalography (MEG) follows a non-Gaussian distribution. However, existing standard methods for source localisation model the data using only second order statistics, and therefore use the inherent assumption of a Gaussian distribution. In this paper, we present a new general method for non-Gaussian source estimation of stationary signals for localising brain activity from MEG data. By providing a Bayesian formulation for MEG source localisation, we show that the source probability density function (pdf), which is not necessarily Gaussian, can be estimated using multivariate kernel density estimators. In the case of Gaussian data, the solution of the method is equivalent to that of widely used linearly constrained minimum variance (LCMV) beamformer. The method is also extended to handle data with highly correlated sources using the marginal distribution of the estimated joint distribution, which, in the case of Gaussian measurements, corresponds to the null-beamformer. The proposed non-Gaussian source localisation approach is shown to give better spatial estimates than the LCMV beamformer, both in simulations incorporating non-Gaussian signals, and in real MEG measurements of auditory and visual evoked responses, where the highly correlated sources are known to be difficult to estimate. PMID:24055702

Mode-of-action evaluation for the effect of trans fatty acids on low-density lipoprotein cholesterol.

PubMed

Reichard, John F; Haber, Lynne T

2016-12-01

The purpose of this work is to systematically consider the data relating to the mode of action (MOA) for the effects of industrially produced trans fatty acid (iTFA) on plasma low-density lipoprotein (LDL) levels. The hypothesized MOA is composed of two key events: increased LDL production and decreased LDL clearance. A substantial database supports this MOA, although the key events are likely to be interdependent, rather than sequential. Both key events are functions of nonlinear biological processes including rate-limited clearance, receptor-mediated transcription, and both positive and negative feedback regulation. Each key event was evaluated based on weight-of-evidence analysis and for human relevance. We conclude that the data are inadequate for a detailed dose-response analysis in the context of the evolved Bradford Hill considerations; however, the weight of evidence is strong and the overall shape of the dose-response curves for markers of the key events and the key determinants of those relationships is well understood in many cases and is nonlinear. Feedback controls are responsible for maintaining homeostasis of cholesterol and triglyceride levels and underlie both of the key events, resulting in a less-than-linear or thresholded relationship between TFA and LDL-C. The inconsistencies and gaps in the database are discussed. Copyright © 2016 The Authors. Published by Elsevier Ltd.. All rights reserved.

Multi-scale and Multi-physics Numerical Methods for Modeling Transport in Mesoscopic Systems

DTIC Science & Technology

2014-10-13

function and wide band Fast multipole methods for Hankel waves. (2) a new linear scaling discontinuous Galerkin density functional theory, which provide a...inflow boundary condition for Wigner quantum transport equations. Also, a book titled "Computational Methods for Electromagnetic Phenomena...equationsin layered media with FMM for Bessel functions , Science China Mathematics, (12 2013): 2561. doi: TOTAL: 6 Number of Papers published in peer

Current source density correlates of cerebellar Golgi and Purkinje cell responses to tactile input

PubMed Central

Tahon, Koen; Wijnants, Mike; De Schutter, Erik

2011-01-01

The overall circuitry of the cerebellar cortex has been known for over a century, but the function of many synaptic connections remains poorly characterized in vivo. We used a one-dimensional multielectrode probe to estimate the current source density (CSD) of Crus IIa in response to perioral tactile stimuli in anesthetized rats and to correlate current sinks and sources to changes in the spike rate of corecorded Golgi and Purkinje cells. The punctate stimuli evoked two distinct early waves of excitation (at <10 and ∼20 ms) associated with current sinks in the granular layer. The second wave was putatively of corticopontine origin, and its associated sink was located higher in the granular layer than the first trigeminal sink. The distinctive patterns of granular-layer sinks correlated with the spike responses of corecorded Golgi cells. In general, Golgi cell spike responses could be linearly reconstructed from the CSD profile. A dip in simple-spike activity of coregistered Purkinje cells correlated with a current source deep in the molecular layer, probably generated by basket cell synapses, interspersed between sparse early sinks presumably generated by synapses from granule cells. The late (>30 ms) enhancement of simple-spike activity in Purkinje cells was characterized by the absence of simultaneous sinks in the granular layer and by the suppression of corecorded Golgi cell activity, pointing at inhibition of Golgi cells by Purkinje axon collaterals as a likely mechanism of late Purkinje cell excitation. PMID:21228303

Global and local curvature in density functional theory.

PubMed

Zhao, Qing; Ioannidis, Efthymios I; Kulik, Heather J

2016-08-07

Piecewise linearity of the energy with respect to fractional electron removal or addition is a requirement of an electronic structure method that necessitates the presence of a derivative discontinuity at integer electron occupation. Semi-local exchange-correlation (xc) approximations within density functional theory (DFT) fail to reproduce this behavior, giving rise to deviations from linearity with a convex global curvature that is evidence of many-electron, self-interaction error and electron delocalization. Popular functional tuning strategies focus on reproducing piecewise linearity, especially to improve predictions of optical properties. In a divergent approach, Hubbard U-augmented DFT (i.e., DFT+U) treats self-interaction errors by reducing the local curvature of the energy with respect to electron removal or addition from one localized subshell to the surrounding system. Although it has been suggested that DFT+U should simultaneously alleviate global and local curvature in the atomic limit, no detailed study on real systems has been carried out to probe the validity of this statement. In this work, we show when DFT+U should minimize deviations from linearity and demonstrate that a "+U" correction will never worsen the deviation from linearity of the underlying xc approximation. However, we explain varying degrees of efficiency of the approach over 27 octahedral transition metal complexes with respect to transition metal (Sc-Cu) and ligand strength (CO, NH3, and H2O) and investigate select pathological cases where the delocalization error is invisible to DFT+U within an atomic projection framework. Finally, we demonstrate that the global and local curvatures represent different quantities that show opposing behavior with increasing ligand field strength, and we identify where these two may still coincide.

Electron-positron momentum density in Tl 2Ba 2CuO 6

NASA Astrophysics Data System (ADS)

Barbiellini, B.; Gauthier, M.; Hoffmann, L.; Jarlborg, T.; Manuel, A. A.; Massidda, S.; Peter, M.; Triscone, G.

1994-08-01

We present calculations of the electron-positron momentum density for the high- Tc superconductor Tl 2Ba 2CuO 6, together with some preliminary two-dimensional angular correlation of the annihilation radiation (2D-ACAR) measurements. The calculations are based on the first-principles electronic structure obtained using the full-potential linearized augmented plane wave (FLAPW) and the linear muffin-tin orbital (LMTO) methods. We also use a linear combination of the atomic orbitals-molecular orbital method (LCAO-MO) to discuss orbital contributions to the anisotropies. Some agreement between calculated and measured 2D-ACAR anisotropies encourage sample improvement for further Fermi surface investigations. Indeed, our results indicate a non-negligle overlap of the positron wave function with the CuOo 2 plane electrons. Therefore, this compound may be well suited for investigating the relevant CuO 2 Fermi surface by 2D-ACAR.

Comparative study of microwave radiation-induced magnetoresistive oscillations induced by circularly- and linearly- polarized photo-excitation

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

Ye, Tianyu; Liu, Han -Chun; Wang, Zhuo

A comparative study of the radiation-induced magnetoresistance oscillations in the high mobility GaAs/AlGaAs heterostructure two dimensional electron system (2DES) under linearly- and circularly- polarized microwave excitation indicates a profound difference in the response observed upon rotating the microwave launcher for the two cases, although circularly polarized microwave radiation induced magnetoresistance oscillations observed at low magnetic fields are similar to the oscillations observed with linearly polarized radiation. For the linearly polarized radiation, the magnetoresistive response is a strong sinusoidal function of the launcher rotation (or linear polarization) angle, θ. As a result, for circularly polarized radiation, the oscillatory magnetoresistive response ismore » hardly sensitive to θ.« less

Comparative study of microwave radiation-induced magnetoresistive oscillations induced by circularly- and linearly- polarized photo-excitation

DOE PAGES

Ye, Tianyu; Liu, Han -Chun; Wang, Zhuo; ...

2015-10-09

A comparative study of the radiation-induced magnetoresistance oscillations in the high mobility GaAs/AlGaAs heterostructure two dimensional electron system (2DES) under linearly- and circularly- polarized microwave excitation indicates a profound difference in the response observed upon rotating the microwave launcher for the two cases, although circularly polarized microwave radiation induced magnetoresistance oscillations observed at low magnetic fields are similar to the oscillations observed with linearly polarized radiation. For the linearly polarized radiation, the magnetoresistive response is a strong sinusoidal function of the launcher rotation (or linear polarization) angle, θ. As a result, for circularly polarized radiation, the oscillatory magnetoresistive response ismore » hardly sensitive to θ.« less

A NEW DENSITY VARIANCE-MACH NUMBER RELATION FOR SUBSONIC AND SUPERSONIC ISOTHERMAL TURBULENCE

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

Konstandin, L.; Girichidis, P.; Federrath, C.

The probability density function of the gas density in subsonic and supersonic, isothermal, driven turbulence is analyzed using a systematic set of hydrodynamical grid simulations with resolutions of up to 1024{sup 3} cells. We perform a series of numerical experiments with root-mean-square (rms) Mach number M ranging from the nearly incompressible, subsonic (M=0.1) to the highly compressible, supersonic (M=15) regime. We study the influence of two extreme cases for the driving mechanism by applying a purely solenoidal (divergence-free) and a purely compressive (curl-free) forcing field to drive the turbulence. We find that our measurements fit the linear relation between themore » rms Mach number and the standard deviation (std. dev.) of the density distribution in a wide range of Mach numbers, where the proportionality constant depends on the type of forcing. In addition, we propose a new linear relation between the std. dev. of the density distribution {sigma}{sub {rho}} and that of the velocity in compressible modes, i.e., the compressible component of the rms Mach number, M{sub comp}. In this relation the influence of the forcing is significantly reduced, suggesting a linear relation between {sigma}{sub {rho}} and M{sub comp}, independent of the forcing, and ranging from the subsonic to the supersonic regime.« less

Large-scale galaxy flow from a non-gravitational impulse

NASA Technical Reports Server (NTRS)

Hogan, Craig J.; Kaiser, Nick

1989-01-01

A theory is presented describing linear perturbations of an expanding universe containing multiple, independently perturbed, collisionless, gravitationally coupled constituents. Solutions are found in the limit where one initially unperturbed component dominates the total density. The theory is applied to perturbations generated by a nongravitational process in one or more of the light components, as would occur in explosive or radiation-pressure-instability theories of galaxy formation. The apparent dynamical density parameter and correlations between density and velocity amplitude for various populations, are evaluated as a function of cosmic scale factor.

Observations of non-linear plasmon damping in dense plasmas

NASA Astrophysics Data System (ADS)

Witte, B. B. L.; Sperling, P.; French, M.; Recoules, V.; Glenzer, S. H.; Redmer, R.

2018-05-01

We present simulations using finite-temperature density-functional-theory molecular-dynamics to calculate dynamic dielectric properties in warm dense aluminum. The comparison between exchange-correlation functionals in the Perdew, Burke, Ernzerhof approximation, Strongly Constrained and Appropriately Normed Semilocal Density Functional, and Heyd, Scuseria, Ernzerhof (HSE) approximation indicates evident differences in the electron transition energies, dc conductivity, and Lorenz number. The HSE calculations show excellent agreement with x-ray scattering data [Witte et al., Phys. Rev. Lett. 118, 225001 (2017)] as well as dc conductivity and absorption measurements. These findings demonstrate non-Drude behavior of the dynamic conductivity above the Cooper minimum that needs to be taken into account to determine optical properties in the warm dense matter regime.

A double expansion method for the frequency response of finite-length beams with periodic parameters

NASA Astrophysics Data System (ADS)

Ying, Z. G.; Ni, Y. Q.

2017-03-01

A double expansion method for the frequency response of finite-length beams with periodic distribution parameters is proposed. The vibration response of the beam with spatial periodic parameters under harmonic excitations is studied. The frequency response of the periodic beam is the function of parametric period and then can be expressed by the series with the product of periodic and non-periodic functions. The procedure of the double expansion method includes the following two main steps: first, the frequency response function and periodic parameters are expanded by using identical periodic functions based on the extension of the Floquet-Bloch theorem, and the period-parametric differential equation for the frequency response is converted into a series of linear differential equations with constant coefficients; second, the solutions to the linear differential equations are expanded by using modal functions which satisfy the boundary conditions, and the linear differential equations are converted into algebraic equations according to the Galerkin method. The expansion coefficients are obtained by solving the algebraic equations and then the frequency response function is finally determined. The proposed double expansion method can uncouple the effects of the periodic expansion and modal expansion so that the expansion terms are determined respectively. The modal number considered in the second expansion can be reduced remarkably in comparison with the direct expansion method. The proposed double expansion method can be extended and applied to the other structures with periodic distribution parameters for dynamics analysis. Numerical results on the frequency response of the finite-length periodic beam with various parametric wave numbers and wave amplitude ratios are given to illustrate the effective application of the proposed method and the new frequency response characteristics, including the parameter-excited modal resonance, doubling-peak frequency response and remarkable reduction of the maximum frequency response for certain parametric wave number and wave amplitude. The results have the potential application to structural vibration control.

Site Response for Micro-Zonation from Small Earthquakes

NASA Astrophysics Data System (ADS)

Gospe, T. B.; Hutchings, L.; Liou, I. Y. W.; Jarpe, S.

2017-12-01

We have developed a method to obtain absolute geologic site response from small earthquakes using inexpensive instrumentation that enables us to perform micro-zonation inexpensively and in a short amount of time. We record small earthquakes (M<3) at several sites simultaneously and perform inversion to obtain actual absolute site response. The key to the inversion is that recordings at several stations from an earthquake have the same moment, source corner frequency and whole path Q effect on their spectra, but have individual Kappa and spectral amplification as a function of frequency. When these source and path effects are removed and corrections for different propagation distances are performed, we are left with actual site response. We develop site response functions from 0.5 to 25.0 Hz. Cities situated near active and dangerous faults experience small earthquakes on a regular basis. We typically record at least ten small earthquakes over time to stabilize the uncertainly. Of course, dynamic soil modeling is necessary to scale our linear site response to non-linear regime for large earthquakes. Our instrumentation is very inexpensive and virtually disposable, and can be placed throughout a city at a high density. Operation only requires turning on a switch, and data processing is automated to minimize human labor. We have installed a test network and implemented our full methodology in upper Napa Valley, California where there is variable geology and nearby rock outcrop sites, and a supply of small earthquakes from the nearby Geysers development area. We test several methbods of obtaining site response. We found that rock sites have a site response of their own and distort the site response estimate based upon spectral ratios with soil sites. Also, rock sites may not even be available near all sites throughout a city. Further, H/V site response estimates from earthquakes are marginally better, but vertical motion also has a site response of its own. H/V spectral ratios of noise don't provide accurate site response estimates either. Vs30 only provides one amplification number and doesn't account for the variable three-dimensional structure beneath sites. We conclude that absolute site response obtained directly from earthquakes is the best, and possibly, the only way to get accurate site response estimates.

Evaluating a linearized Euler equations model for strong turbulence effects on sound propagation.

PubMed

Ehrhardt, Loïc; Cheinet, Sylvain; Juvé, Daniel; Blanc-Benon, Philippe

2013-04-01

Sound propagation outdoors is strongly affected by atmospheric turbulence. Under strongly perturbed conditions or long propagation paths, the sound fluctuations reach their asymptotic behavior, e.g., the intensity variance progressively saturates. The present study evaluates the ability of a numerical propagation model based on the finite-difference time-domain solving of the linearized Euler equations in quantitatively reproducing the wave statistics under strong and saturated intensity fluctuations. It is the continuation of a previous study where weak intensity fluctuations were considered. The numerical propagation model is presented and tested with two-dimensional harmonic sound propagation over long paths and strong atmospheric perturbations. The results are compared to quantitative theoretical or numerical predictions available on the wave statistics, including the log-amplitude variance and the probability density functions of the complex acoustic pressure. The match is excellent for the evaluated source frequencies and all sound fluctuations strengths. Hence, this model captures these many aspects of strong atmospheric turbulence effects on sound propagation. Finally, the model results for the intensity probability density function are compared with a standard fit by a generalized gamma function.

Simplified large African carnivore density estimators from track indices.

PubMed

Winterbach, Christiaan W; Ferreira, Sam M; Funston, Paul J; Somers, Michael J

2016-01-01

The range, population size and trend of large carnivores are important parameters to assess their status globally and to plan conservation strategies. One can use linear models to assess population size and trends of large carnivores from track-based surveys on suitable substrates. The conventional approach of a linear model with intercept may not intercept at zero, but may fit the data better than linear model through the origin. We assess whether a linear regression through the origin is more appropriate than a linear regression with intercept to model large African carnivore densities and track indices. We did simple linear regression with intercept analysis and simple linear regression through the origin and used the confidence interval for ß in the linear model y  =  αx  + ß, Standard Error of Estimate, Mean Squares Residual and Akaike Information Criteria to evaluate the models. The Lion on Clay and Low Density on Sand models with intercept were not significant ( P  > 0.05). The other four models with intercept and the six models thorough origin were all significant ( P  < 0.05). The models using linear regression with intercept all included zero in the confidence interval for ß and the null hypothesis that ß = 0 could not be rejected. All models showed that the linear model through the origin provided a better fit than the linear model with intercept, as indicated by the Standard Error of Estimate and Mean Square Residuals. Akaike Information Criteria showed that linear models through the origin were better and that none of the linear models with intercept had substantial support. Our results showed that linear regression through the origin is justified over the more typical linear regression with intercept for all models we tested. A general model can be used to estimate large carnivore densities from track densities across species and study areas. The formula observed track density = 3.26 × carnivore density can be used to estimate densities of large African carnivores using track counts on sandy substrates in areas where carnivore densities are 0.27 carnivores/100 km 2 or higher. To improve the current models, we need independent data to validate the models and data to test for non-linear relationship between track indices and true density at low densities.

A unifying approach to lattice dynamical and electronic properties of solids

NASA Astrophysics Data System (ADS)

Falter, C.

1988-06-01

A unified analysis of lattice dynamical and electronic properties of solids with special emphasis on the interaction between electrons and phonons is presented. The article is roughly divided into two parts reflecting different points of view. The density response of the electrons provides the link between these parts. In the first part, the microscopic theory in terms of the density response in crystals is discussed. Relations are pointed out between the density response approach and the density functional theory. The latter is used for a representation of the exchange-correlation interaction and the microscopic force constants. Relevant methods, as recently proposed by various authors for the calculation of the density response in inhomogeneous solids are discussed. Particular attention is paid to the development of a renormalized response description. Applications of this method to lattice dynamical and electronic properties are presented. In the second part an alternative physical concept, the quasi-ion approach, is outlined. This concept is shown to provide a microscopic basis for electronic charge localization in crystals and proves the importance of the correlation between crystal symmetry and many-body effects. Is is derived that within linear response theory an appropriate decomposition of the valence charge density leads uniquely to a spatially localized density contribution at the individual ion which follows its motion rigidly. The composite consisting of this partial density and the ion core is taken to be an individual entity, denoted as quasi-ion, from which the crystal is built up. In a certain sense this is a generalization of Ziman's concept of neutral pseudo-atoms being approximately valid in simple metals. New insight into the bonding mechanism and charge relaxation processes is shown to follow from this concept. In particular, we discuss the covalent, ionic and metallic bonding mechanisms, using the localized picture provided by the partial densities, on the same basis. The quasi-ion approach is also applied to the calculation of phonon-induced charge density redistributions and to the construction of a simplified formulation of microscopic lattice dynamics. Investigations of the phonon dispersion for different bonding types are given within a rigid quasi-ion model and extensions of this model are outlined. Among other things, these calculations indicate that bonding dynamics of (covalent) molecules and crystals can be described by relative rotations of the quasi-ions under the condition of rotational invariance of the system. Finally, possible applications of the quasi-ion concept to an approximate formulation of anharmonic lattice dynamics and the interaction between electrons and phonons are discussed. A numerical investigation of this interaction is presented and compared with the results from the rigid-ion model. As a consequence of the quasi-ion concept a consistent calculation of the phonon dispersion, the electronic band structure and the electron-phonon interaction becomes possible.

Density of states, optical and thermoelectric properties of perovskite vanadium fluorides Na3VF6

NASA Astrophysics Data System (ADS)

Reshak, A. H.; Azam, Sikander

2014-05-01

The electronic structure, charge density and Fermi surface of Na3VF6 compound have been examined with the support of density functional theory (DFT). Using the full potential linear augmented plane wave method, we employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel-Vosko GGA (EVGGA) to treat the exchange correlation potential to solve Kohn-Sham equations. The calculation show that Na3VF6 compound has metallic nature and the Fermi energy (EF) is assessed by overlapping of V-d state. The calculated density of states at the EF are about 18.655, 51.932 and 13.235 states/eV, and the bare linear low-temperature electronic specific heat coefficient (γ) is found to be 3.236 mJ/mol-K2, 9.008 mJ/mol-K2 and 2.295 mJ/mol-K2 for LDA, GGA and EVGGA, respectively. The Fermi surface is composed of two sheets. The chemical bonding of Na3VF6 compound is analyzed through the electronic charge density in the (1 1 0) crystallographic plane. The optical constants and thermal properties were also calculated and discussed.

The three-point function as a probe of models for large-scale structure

NASA Technical Reports Server (NTRS)

Frieman, Joshua A.; Gaztanaga, Enrique

1993-01-01

The consequences of models of structure formation for higher-order (n-point) galaxy correlation functions in the mildly non-linear regime are analyzed. Several variations of the standard Omega = 1 cold dark matter model with scale-invariant primordial perturbations were recently introduced to obtain more power on large scales, R(sub p) is approximately 20 h(sup -1) Mpc, e.g., low-matter-density (non-zero cosmological constant) models, 'tilted' primordial spectra, and scenarios with a mixture of cold and hot dark matter. They also include models with an effective scale-dependent bias, such as the cooperative galaxy formation scenario of Bower, etal. It is shown that higher-order (n-point) galaxy correlation functions can provide a useful test of such models and can discriminate between models with true large-scale power in the density field and those where the galaxy power arises from scale-dependent bias: a bias with rapid scale-dependence leads to a dramatic decrease of the hierarchical amplitudes Q(sub J) at large scales, r is approximately greater than R(sub p). Current observational constraints on the three-point amplitudes Q(sub 3) and S(sub 3) can place limits on the bias parameter(s) and appear to disfavor, but not yet rule out, the hypothesis that scale-dependent bias is responsible for the extra power observed on large scales.

Localized-overlap approach to calculations of intermolecular interactions

NASA Astrophysics Data System (ADS)

Rob, Fazle

Symmetry-adapted perturbation theory (SAPT) based on the density functional theory (DFT) description of the monomers [SAPT(DFT)] is one of the most robust tools for computing intermolecular interaction energies. Currently, one can use the SAPT(DFT) method to calculate interaction energies of dimers consisting of about a hundred atoms. To remove the methodological and technical limits and extend the size of the systems that can be calculated with the method, a novel approach has been proposed that redefines the electron densities and polarizabilities in a localized way. In the new method, accurate but computationally expensive quantum-chemical calculations are only applied for the regions where it is necessary and for other regions, where overlap effects of the wave functions are negligible, inexpensive asymptotic techniques are used. Unlike other hybrid methods, this new approach is mathematically rigorous. The main benefit of this method is that with the increasing size of the system the calculation scales linearly and, therefore, this approach will be denoted as local-overlap SAPT(DFT) or LSAPT(DFT). As a byproduct of developing LSAPT(DFT), some important problems concerning distributed molecular response, in particular, the unphysical charge-flow terms were eliminated. Additionally, to illustrate the capabilities of SAPT(DFT), a potential energy function has been developed for an energetic molecular crystal of 1,1-diamino-2,2-dinitroethylene (FOX-7), where an excellent agreement with the experimental data has been found.

Exciton Absorption Spectra by Linear Response Methods:Application to Conjugated Polymers

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

Mosquera, Martin A.; Jackson, Nicholas E.; Fauvell, Thomas J.

The theoretical description of the timeevolution of excitons requires, as an initial step, the calculation of their spectra, which has been inaccessible to most users due to the high computational scaling of conventional algorithms and accuracy issues caused by common density functionals. Previously (J. Chem. Phys. 2016, 144, 204105), we developed a simple method that resolves these issues. Our scheme is based on a two-step calculation in which a linear-response TDDFT calculation is used to generate orbitals perturbed by the excitonic state, and then a second linear-response TDDFT calculation is used to determine the spectrum of excitations relative to themore » excitonic state. Herein, we apply this theory to study near-infrared absorption spectra of excitons in oligomers of the ubiquitous conjugated polymers poly(3-hexylthiophene) (P3HT), poly(2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene) (MEH-PPV), and poly(benzodithiophene-thieno[3,4-b]thiophene) (PTB7). For P3HT and MEH-PPV oligomers, the calculated intense absorption bands converge at the longest wavelengths for 10 monomer units, and show strong consistency with experimental measurements. The calculations confirm that the exciton spectral features in MEH-PPV overlap with those of the bipolaron formation. In addition, our calculations identify the exciton absorption bands in transient absorption spectra measured by our group for oligomers (1, 2, and 3 units) of PTB7. For all of the cases studied, we report the dominant orbital excitations contributing to the optically active excited state-excited state transitions, and suggest a simple rule to identify absorption peaks at the longest wavelengths. We suggest our methodology could be considered for further evelopments in theoretical transient spectroscopy to include nonadiabatic effects, coherences, and to describe the formation of species such as charge-transfer states and polaron pairs.« less

Barium-Dispenser Thermionic Cathode

NASA Technical Reports Server (NTRS)

Wintucky, Edwin G.; Green, M.; Feinleib, M.

1989-01-01

Improved reservoir cathode serves as intense source of electrons required for high-frequency and often high-output-power, linear-beam tubes, for which long operating lifetime important consideration. High emission-current densities obtained through use of emitting surface of relatively-low effective work function and narrow work-function distribution, consisting of coat of W/Os deposited by sputtering. Lower operating temperatures and enhanced electron emission consequently possible.