Active Space Dependence in Multiconfiguration Pair-Density Functional Theory.

PubMed

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

2018-02-13

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

Positive energy conditions in 4D conformal field theory

DOE PAGES

Farnsworth, Kara; Luty, Markus A.; Prilepina, Valentina

2016-10-03

Here, we argue that all consistent 4D quantum field theories obey a spacetime-averaged weak energy inequality < T 00 > ≥ –C/L 4, where L is the size of the smearing region, and C is a positive constant that depends on the theory. If this condition is violated, the theory has states that are indistinguishable from states of negative total energy by any local measurement, and we expect instabilities or other inconsistencies. We apply this condition to 4D conformal field theories, and find that it places constraints on the OPE coefficients of the theory. The constraints we find are weakermore » than the “conformal collider” constraints of Hofman and Maldacena. In 3D CFTs, the only constraint we find is equivalent to the positivity of 2-point function of the energy-momentum tensor, which follows from unitarity. Our calculations are performed using momentum-space Wightman functions, which are remarkably simple functions of momenta, and may be of interest in their own right.« less

Total-energy Assisted Tight-binding Method Based on Local Density Approximation of Density Functional Theory

NASA Astrophysics Data System (ADS)

Fujiwara, Takeo; Nishino, Shinya; Yamamoto, Susumu; Suzuki, Takashi; Ikeda, Minoru; Ohtani, Yasuaki

2018-06-01

A novel tight-binding method is developed, based on the extended Hückel approximation and charge self-consistency, with referring the band structure and the total energy of the local density approximation of the density functional theory. The parameters are so adjusted by computer that the result reproduces the band structure and the total energy, and the algorithm for determining parameters is established. The set of determined parameters is applicable to a variety of crystalline compounds and change of lattice constants, and, in other words, it is transferable. Examples are demonstrated for Si crystals of several crystalline structures varying lattice constants. Since the set of parameters is transferable, the present tight-binding method may be applicable also to molecular dynamics simulations of large-scale systems and long-time dynamical processes.

Ground-state energies and highest occupied eigenvalues of atoms in exchange-only density-functional theory

NASA Astrophysics Data System (ADS)

Li, Yan; Harbola, Manoj K.; Krieger, J. B.; Sahni, Viraht

1989-11-01

The exchange-correlation potential of the Kohn-Sham density-functional theory has recently been interpreted as the work required to move an electron against the electric field of its Fermi-Coulomb hole charge distribution. In this paper we present self-consistent results for ground-state total energies and highest occupied eigenvalues of closed subshell atoms as obtained by this formalism in the exchange-only approximation. The total energies, which are an upper bound, lie within 50 ppm of Hartree-Fock theory for atoms heavier than Be. The highest occupied eigenvalues, as a consequence of this interpretation, approximate well the experimental ionization potentials. In addition, the self-consistently calculated exchange potentials are very close to those of Talman and co-workers [J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976); K. Aashamar, T. M. Luke, and J. D. Talman, At. Data Nucl. Data Tables 22, 443 (1978)].

A unified convergence theory of a numerical method, and applications to the replenishment policies.

PubMed

Mi, Xiang-jiang; Wang, Xing-hua

2004-01-01

In determining the replenishment policy for an inventory system, some researchers advocated that the iterative method of Newton could be applied to the derivative of the total cost function in order to get the optimal solution. But this approach requires calculation of the second derivative of the function. Avoiding this complex computation we use another iterative method presented by the second author. One of the goals of this paper is to present a unified convergence theory of this method. Then we give a numerical example to show the application of our theory.

[How does sleeping restore our brain?].

PubMed

Wigren, Henna-Kaisa; Stenberg, Tarja

2015-01-01

The central function of sleep is to keep our brain functional, but what is the restoration that sleep provides? Sleep after learning improves learning outcomes. According to the theory of synaptic homeostasis the total strength of synapses, having increased during the day, is restored during sleep, making room for the next day's experiences. According to the theory of active synaptic consolidation, repetition during sleep strengthens the synapses, and these strengthened synapses form a permanent engram. According to a recent study, removal of waste products from the brain may also be one of the functions of sleep.

Donaldson-Witten theory and indefinite theta functions

NASA Astrophysics Data System (ADS)

Korpas, Georgios; Manschot, Jan

2017-11-01

We consider partition functions with insertions of surface operators of topologically twisted N=2 , SU(2) supersymmetric Yang-Mills theory, or Donaldson-Witten theory for short, on a four-manifold. If the metric of the compact four-manifold has positive scalar curvature, Moore and Witten have shown that the partition function is completely determined by the integral over the Coulomb branch parameter a, while more generally the Coulomb branch integral captures the wall-crossing behavior of both Donaldson polynomials and Seiberg-Witten invariants. We show that after addition of a \\overlineQ -exact surface operator to the Moore-Witten integrand, the integrand can be written as a total derivative to the anti-holomorphic coordinate ā using Zwegers' indefinite theta functions. In this way, we reproduce Göttsche's expressions for Donaldson invariants of rational surfaces in terms of indefinite theta functions for any choice of metric.

Decisions with Uncertain Consequences—A Total Ordering on Loss-Distributions

PubMed Central

König, Sandra; Schauer, Stefan

2016-01-01

Decisions are often based on imprecise, uncertain or vague information. Likewise, the consequences of an action are often equally unpredictable, thus putting the decision maker into a twofold jeopardy. Assuming that the effects of an action can be modeled by a random variable, then the decision problem boils down to comparing different effects (random variables) by comparing their distribution functions. Although the full space of probability distributions cannot be ordered, a properly restricted subset of distributions can be totally ordered in a practically meaningful way. We call these loss-distributions, since they provide a substitute for the concept of loss-functions in decision theory. This article introduces the theory behind the necessary restrictions and the hereby constructible total ordering on random loss variables, which enables decisions under uncertainty of consequences. Using data obtained from simulations, we demonstrate the practical applicability of our approach. PMID:28030572

Performance of the density matrix functional theory in the quantum theory of atoms in molecules.

PubMed

García-Revilla, Marco; Francisco, E; Costales, A; Martín Pendás, A

2012-02-02

The generalization to arbitrary molecular geometries of the energetic partitioning provided by the atomic virial theorem of the quantum theory of atoms in molecules (QTAIM) leads to an exact and chemically intuitive energy partitioning scheme, the interacting quantum atoms (IQA) approach, that depends on the availability of second-order reduced density matrices (2-RDMs). This work explores the performance of this approach in particular and of the QTAIM in general with approximate 2-RDMs obtained from the density matrix functional theory (DMFT), which rests on the natural expansion (natural orbitals and their corresponding occupation numbers) of the first-order reduced density matrix (1-RDM). A number of these functionals have been implemented in the promolden code and used to perform QTAIM and IQA analyses on several representative molecules and model chemical reactions. Total energies, covalent intra- and interbasin exchange-correlation interactions, as well as localization and delocalization indices have been determined with these functionals from 1-RDMs obtained at different levels of theory. Results are compared to the values computed from the exact 2-RDMs, whenever possible.

Tuning electronic properties in graphene quantum dots by chemical functionalization: Density functional theory calculations

NASA Astrophysics Data System (ADS)

Abdelsalam, Hazem; Elhaes, Hanan; Ibrahim, Medhat A.

2018-03-01

The energy gap and dipole moment of chemically functionalized graphene quantum dots are investigated by density functional theory. The energy gap can be tuned through edge passivation by different elements or groups. Edge passivation by oxygen considerably decreases the energy gap in hexagonal nanodots. Edge states in triangular quantum dots can also be manipulated by passivation with fluorine. The dipole moment depends on: (a) shape and edge termination of the quantum dot, (b) attached group, and (c) position to which the groups are attached. Depending on the position of attached groups, the total dipole can be increased, decreased, or eliminated.

Explanation of asymmetric dynamics of human water consumption in arid regions: prospect theory versus expected utility theory

NASA Astrophysics Data System (ADS)

Tian, F.; Lu, Y.

2017-12-01

Based on socioeconomic and hydrological data in three arid inland basins and error analysis, the dynamics of human water consumption (HWC) are analyzed to be asymmetric, i.e., HWC increase rapidly in wet periods while maintain or decrease slightly in dry periods. Besides the qualitative analysis that in wet periods great water availability inspires HWC to grow fast but the now expanded economy is managed to sustain by over-exploitation in dry periods, two quantitative models are established and tested, based on expected utility theory (EUT) and prospect theory (PT) respectively. EUT states that humans make decisions based on the total expected utility, namely the sum of utility function multiplied by probability of each result, while PT states that the utility function is defined over gains and losses separately, and probability should be replaced by probability weighting function.

Production Function Geometry with "Knightian" Total Product

ERIC Educational Resources Information Center

Truett, Dale B.; Truett, Lila J.

2007-01-01

Authors of principles and price theory textbooks generally illustrate short-run production using a total product curve that displays first increasing and then diminishing marginal returns to employment of the variable input(s). Although it seems reasonable that a temporary range of increasing returns to variable inputs will likely occur as…

Statistical Aspects of Reliability, Maintainability, and Availability.

DTIC Science & Technology

1987-10-01

A total of 33 research reports were issued, and 35 papers were published in scientific journals or are in press. Research topics included optimal assembly of systems, multistate system theory , testing whether new is better than used nonparameter survival function estimation measuring information in censored models, generalizations of total positively and

Quantum Effects on the Capacitance of Graphene-Based Electrodes

DOE PAGES

Zhan, Cheng; Neal, Justin; Wu, Jianzhong; ...

2015-09-08

We recently measured quantum capacitance for electric double layers (EDL) at electrolyte/graphene interfaces. However, the importance of quantum capacitance in realistic carbon electrodes is not clear. Toward understanding that from a theoretical perspective, here we studied the quantum capacitance and total capacitance of graphene electrodes as a function of the number of graphene layers. The quantum capacitance was obtained from electronic density functional theory based on fixed band approximation with an implicit solvation model, while the EDL capacitances were from classical density functional theory. We found that quantum capacitance plays a dominant role in total capacitance of the single-layer graphenemore » both in aqueous and ionic-liquid electrolytes but the contribution decreases as the number of graphene layers increases. Moreover, the total integral capacitance roughly levels off and is dominated by the EDL capacitance beyond about four graphene layers. Finally, because many porous carbons have nanopores with stacked graphene layers at the surface, this research provides a good estimate of the effect of quantum capacitance on their electrochemical performance.« less

Secondary Psychometric Examination of the Dimensional Obsessive-Compulsive Scale: Classical Testing, Item Response Theory, and Differential Item Functioning.

PubMed

Thibodeau, Michel A; Leonard, Rachel C; Abramowitz, Jonathan S; Riemann, Bradley C

2015-12-01

The Dimensional Obsessive-Compulsive Scale (DOCS) is a promising measure of obsessive-compulsive disorder (OCD) symptoms but has received minimal psychometric attention. We evaluated the utility and reliability of DOCS scores. The study included 832 students and 300 patients with OCD. Confirmatory factor analysis supported the originally proposed four-factor structure. DOCS total and subscale scores exhibited good to excellent internal consistency in both samples (α = .82 to α = .96). Patient DOCS total scores reduced substantially during treatment (t = 16.01, d = 1.02). DOCS total scores discriminated between students and patients (sensitivity = 0.76, 1 - specificity = 0.23). The measure did not exhibit gender-based differential item functioning as tested by Mantel-Haenszel chi-square tests. Expected response options for each item were plotted as a function of item response theory and demonstrated that DOCS scores incrementally discriminate OCD symptoms ranging from low to extremely high severity. Incremental differences in DOCS scores appear to represent unbiased and reliable differences in true OCD symptom severity. © The Author(s) 2014.

Theory of Mind and the Brain in Anorexia Nervosa: Relation to Treatment Outcome

ERIC Educational Resources Information Center

Schulte-Ruther, Martin; Mainz, Verena; Fink, Gereon R.; Herpertz-Dahlmann, Beate; Konrad, Kerstin

2012-01-01

Objective: Converging evidence suggests deficits in theory-of-mind (ToM) processing in patients with anorexia nervosa (AN). The present study aimed at elucidating the neural mechanisms underlying ToM-deficits in AN. Method: A total of 19 adolescent patients with AN and 21 age-matched controls were investigated using functional magnetic resonance…

Extending density functional embedding theory for covalently bonded systems.

PubMed

Yu, Kuang; Carter, Emily A

2017-12-19

Quantum embedding theory aims to provide an efficient solution to obtain accurate electronic energies for systems too large for full-scale, high-level quantum calculations. It adopts a hierarchical approach that divides the total system into a small embedded region and a larger environment, using different levels of theory to describe each part. Previously, we developed a density-based quantum embedding theory called density functional embedding theory (DFET), which achieved considerable success in metals and semiconductors. In this work, we extend DFET into a density-matrix-based nonlocal form, enabling DFET to study the stronger quantum couplings between covalently bonded subsystems. We name this theory density-matrix functional embedding theory (DMFET), and we demonstrate its performance in several test examples that resemble various real applications in both chemistry and biochemistry. DMFET gives excellent results in all cases tested thus far, including predicting isomerization energies, proton transfer energies, and highest occupied molecular orbital-lowest unoccupied molecular orbital gaps for local chromophores. Here, we show that DMFET systematically improves the quality of the results compared with the widely used state-of-the-art methods, such as the simple capped cluster model or the widely used ONIOM method.

A Note on the Equivalence between Observed and Expected Information Functions with Polytomous IRT Models

ERIC Educational Resources Information Center

Magis, David

2015-01-01

The purpose of this note is to study the equivalence of observed and expected (Fisher) information functions with polytomous item response theory (IRT) models. It is established that observed and expected information functions are equivalent for the class of divide-by-total models (including partial credit, generalized partial credit, rating…

Extended screened exchange functional derived from transcorrelated density functional theory.

PubMed

Umezawa, Naoto

2017-09-14

We propose a new formulation of the correlation energy functional derived from the transcorrelated method in use in density functional theory (TC-DFT). An effective Hamiltonian, H TC , is introduced by a similarity transformation of a many-body Hamiltonian, H, with respect to a complex function F: H TC =1FHF. It is proved that an expectation value of H TC for a normalized single Slater determinant, D n , corresponds to the total energy: E[n] = ⟨Ψ n |H|Ψ n ⟩/⟨Ψ n |Ψ n ⟩ = ⟨D n |H TC |D n ⟩ under the two assumptions: (1) The electron density nr associated with a trial wave function Ψ n = D n F is v-representable and (2) Ψ n and D n give rise to the same electron density nr. This formulation, therefore, provides an alternative expression of the total energy that is useful for the development of novel correlation energy functionals. By substituting a specific function for F, we successfully derived a model correlation energy functional, which resembles the functional form of the screened exchange method. The proposed functional, named the extended screened exchange (ESX) functional, is described within two-body integrals and is parametrized for a numerically exact correlation energy of the homogeneous electron gas. The ESX functional does not contain any ingredients of (semi-)local functionals and thus is totally free from self-interactions. The computational cost for solving the self-consistent-field equation is comparable to that of the Hartree-Fock method. We apply the ESX functional to electronic structure calculations for a solid silicon, H - ion, and small atoms. The results demonstrate that the TC-DFT formulation is promising for the systematic improvement of the correlation energy functional.

On-Orbit System Identification

NASA Technical Reports Server (NTRS)

Mettler, E.; Milman, M. H.; Bayard, D.; Eldred, D. B.

1987-01-01

Information derived from accelerometer readings benefits important engineering and control functions. Report discusses methodology for detection, identification, and analysis of motions within space station. Techniques of vibration and rotation analyses, control theory, statistics, filter theory, and transform methods integrated to form system for generating models and model parameters that characterize total motion of complicated space station, with respect to both control-induced and random mechanical disturbances.

Toward a general theory of conical intersections in systems of identical nuclei

NASA Astrophysics Data System (ADS)

Keating, Sean P.; Mead, C. Alden

1987-02-01

It has been shown previously that the Herzberg-Longuet-Higgins sign change produced in Born-Oppenheimer electronic wave functions when the nuclei traverse a closed path around a conical intersection has implications for the symmetry of wave functions under permutations of identical nuclei. For systems of three or four identical nuclei, there are special features present which have facilitated the detailed analysis. The present paper reports progress toward a general theory for systems of n nuclei. For n=3 or 4, the two key functions which locate conical intersections and define compensating phase factors can conveniently be defined so as to transform under permutations according to a two-dimensional irreducible representation of the permutation group. Since such representations do not exist for n>4, we have chosen to develop a formalism in terms of lab-fixed electronic basis functions, and we show how to define the two key functions in principle. The functions so defined both turn out to be totally symmetric under permutations. We show how they can be used to define compensating phase factors so that all modified electronic wave functions are either totally symmetric or totally antisymmetric under permutations. A detailed analysis is made to cyclic permutations in the neighborhood of Dnh symmetry, which can be extended by continuity arguments to more general configurations, and criteria are obtained for sign changes. There is a qualitative discussion of the treatment of more general permutations.

Mammalian chiasma frequencies as a test of two theories of recombination.

PubMed

Burt, A; Bell, G

A broad survey of asexuality in the animal kingdom is sufficient to reject all theories of sex and recombination except two: the Red Queen and the Tangled Bank. The Red Queen theory states that an organism's biotic environment tends to be 'contrary', consistently evolving to the detriment of the organism; sex and recombination result in progeny genetically distinct from their parents and grandparents and thus less susceptible to the antagonistic advances made during the previous generations, particularly by their parasites. The alternative theory, the Tangled Bank, states that sex and recombination function to diversify the progeny from each other, thus reducing competition between them. An extensive survey of mammalian recombination shows that the total number of chiasmata in excess of one per bivalent is strongly correlated with generation time but uncorrelated with fecundity. We conclude that crossing-over may function to combat antagonists with short generation times but does not function to reduce sib competition. Chromosome number is selectively neutral with respect to these factors.

Computational studies of metal-metal and metal-ligand interactions

NASA Technical Reports Server (NTRS)

Barnes, Leslie A.

1992-01-01

The geometric structure of Cr(CO)6 is optimized at the modified coupled-pair functional (MCPF), single and double excitation coupled-cluster (CCSD) and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), and the force constants for the totally symmetric representation are determined. The geometry of Cr(CO)5 is partially optimized at the MCPF, CCSD and CCSD(T) levels of theory. Comparison with experimental data shows that the CCSD(T) method gives the best results for the structures and force constants, and that remaining errors are probably due to deficiencies in the one-particle basis sets used for CO. A detailed comparison of the properties of free CO is therefore given, at both the MCPF and CCSD/CCSD(T) levels of treatment, using a variety of basis sets. With very large one-particle basis sets, the SSCD(T) method gives excellent results for the bond distance, dipole moment and harmonic frequency of free CO. The total binding energies of Cr(CO)6 and Cr(CO)5 are also determined at the MCPF, CCSD and CCSD(T) levels of theory. The CCSD(T) method gives a much larger total binding energy than either the MCPF or CCSD methods. An analysis of the basis set superposition error (BSSE) at the MCPF level of treatment points out limitations in the one-particle basis used here and in a previous study. Calculations using larger basis sets reduced the BSSE, but the total binding energy of Cr(CO)6 is still significantly smaller than the experimental value, although the first CO bond dissociation energy of Cr(CO)6 is well described. An investigation of 3s3p correlation reveals only a small effect. The remaining discrepancy between the experimental and theoretical total binding energy of Cr(CO)6 is probably due to limitations in the one-particle basis, rather than limitations in the correlation treatment. In particular an additional d function and an f function on each C and O are needed to obtain quantitative results. This is underscored by the fact that even using a very large primitive se (1042 primitive functions contracted to 300 basis functions), the superposition error for the total binding energy of Cr(CO)6 is 22 kcal/mol at the MCPF level of treatment.

The Reliability and Precision of Total Scores and IRT Estimates as a Function of Polytomous IRT Parameters and Latent Trait Distribution

ERIC Educational Resources Information Center

Culpepper, Steven Andrew

2013-01-01

A classic topic in the fields of psychometrics and measurement has been the impact of the number of scale categories on test score reliability. This study builds on previous research by further articulating the relationship between item response theory (IRT) and classical test theory (CTT). Equations are presented for comparing the reliability and…

Differential Item Functioning: Its Consequences. Research Report. ETS RR-10-01

ERIC Educational Resources Information Center

Lee, Yi-Hsuan; Zhang, Jinming

2010-01-01

This report examines the consequences of differential item functioning (DIF) using simulated data. Its impact on total score, item response theory (IRT) ability estimate, and test reliability was evaluated in various testing scenarios created by manipulating the following four factors: test length, percentage of DIF items per form, sample sizes of…

On-the-Fly Machine Learning of Atomic Potential in Density Functional Theory Structure Optimization

NASA Astrophysics Data System (ADS)

Jacobsen, T. L.; Jørgensen, M. S.; Hammer, B.

2018-01-01

Machine learning (ML) is used to derive local stability information for density functional theory calculations of systems in relation to the recently discovered SnO2 (110 )-(4 ×1 ) reconstruction. The ML model is trained on (structure, total energy) relations collected during global minimum energy search runs with an evolutionary algorithm (EA). While being built, the ML model is used to guide the EA, thereby speeding up the overall rate by which the EA succeeds. Inspection of the local atomic potentials emerging from the model further shows chemically intuitive patterns.

Investigation of thermoelectricity in KScSn half-Heusler compound

NASA Astrophysics Data System (ADS)

Shrivastava, Deepika; Acharya, Nikita; Sanyal, Sankar P.

2018-05-01

The electronic and transport properties of KScSn half-Heusler (HH) compound have been investigated using first-principles density functional theory and semi classical Boltzmann transport theory. The electronic band structure and density of states (total and partial) show semiconducting nature of KScSn with band gap 0.48 eV which agree well with previously reported results. The transport coefficient such as electrical conductivity, Seebeck coefficient, electronic thermal conductivity and power factor as a function of chemical potential are evaluated. KScSn has high power factor for p-type doping and is a potential candidate for thermoelectric applications.

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.

Cryogenic terahertz spectrum of (+)-methamphetamine hydrochloride and assignment using solid-state density functional theory.

PubMed

Hakey, Patrick M; Allis, Damian G; Ouellette, Wayne; Korter, Timothy M

2009-04-30

The cryogenic terahertz spectrum of (+)-methamphetamine hydrochloride from 10.0 to 100.0 cm(-1) is presented, as is the complete structural analysis and vibrational assignment of the compound using solid-state density functional theory. This cryogenic investigation reveals multiple spectral features that were not previously reported in room-temperature terahertz studies of the title compound. Modeling of the compound employed eight density functionals utilizing both solid-state and isolated-molecule methods. The results clearly indicate the necessity of solid-state simulations for the accurate assignment of solid-state THz spectra. Assignment of the observed spectral features to specific atomic motions is based on the BP density functional, which provided the best-fit solid-state simulation of the experimental spectrum. The seven experimental spectral features are the result of thirteen infrared-active vibrational modes predicted at a BP/DNP level of theory with more than 90% of the total spectral intensity associated with external crystal vibrations.

A minimal model for the structural energetics of VO2

NASA Astrophysics Data System (ADS)

Kim, Chanul; Marianetti, Chris; The Marianetti Group Team

Resolving the structural, magnetic, and electronic structure of VO2 from the first-principles of quantum mechanics is still a forefront problem despite decades of attention. Hybrid functionals have been shown to qualitatively ruin the structural energetics. While density functional theory (DFT) combined with cluster extensions of dynamical mean-field theory (DMFT) have demonstrated promising results in terms of the electronic properties, structural phase stability has not yet been addressed. In order to capture the basic physics of the structural transition, we propose a minimal model of VO2 based on the one dimensional Peierls-Hubbard model and parameterize this based on DFT calculations of VO2. The total energy versus dimerization in the minimal mode is then solved numerically exactly using density matrix renormalization group (DMRG) and compared to the Hartree-Fock solution. We demonstrate that the Hartree-Fock solution exhibits the same pathologies as DFT+U, and spin density functional theory for that matter, while the DMRG solution is consistent with experimental observation. Our results demonstrate the critical role of non-locality in the total energy, and this will need to be accounted for to obtain a complete description of VO2 from first-principles. The authors acknowledge support from FAME, one of six centers of STARnet, a Semiconductor Research Corporation program sponsored by MARCO and DARPA.

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.

Effects of Differential Item Functioning on Examinees' Test Performance and Reliability of Test

ERIC Educational Resources Information Center

Lee, Yi-Hsuan; Zhang, Jinming

2017-01-01

Simulations were conducted to examine the effect of differential item functioning (DIF) on measurement consequences such as total scores, item response theory (IRT) ability estimates, and test reliability in terms of the ratio of true-score variance to observed-score variance and the standard error of estimation for the IRT ability parameter. The…

The Impact of the Structure, Function, and Resources of the Campus Security Office on Campus Safety

ERIC Educational Resources Information Center

Bennett, Patricia Anne

2012-01-01

The topic of this dissertation is college and university safety. This national quantitative study utilized resource dependency theory to examine relationships between the incidence of reported campus crimes and the structure, function, and resources of campus security offices. This study uncovered a difference in reported total crime rates,…

Four-body correlation embedded in antisymmetrized geminal power wave function.

PubMed

Kawasaki, Airi; Sugino, Osamu

2016-12-28

We extend the Coleman's antisymmetrized geminal power (AGP) to develop a wave function theory that can incorporate up to four-body correlation in a region of strong correlation. To facilitate the variational determination of the wave function, the total energy is rewritten in terms of the traces of geminals. This novel trace formula is applied to a simple model system consisting of one dimensional Hubbard ring with a site of strong correlation. Our scheme significantly improves the result obtained by the AGP-configuration interaction scheme of Uemura et al. and also achieves more efficient compression of the degrees of freedom of the wave function. We regard the result as a step toward a first-principles wave function theory for a strongly correlated point defect or adsorbate embedded in an AGP-based mean-field medium.

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

Relating memory to functional performance in normal aging to dementia using hierarchical Bayesian cognitive processing models.

PubMed

Shankle, William R; Pooley, James P; Steyvers, Mark; Hara, Junko; Mangrola, Tushar; Reisberg, Barry; Lee, Michael D

2013-01-01

Determining how cognition affects functional abilities is important in Alzheimer disease and related disorders. A total of 280 patients (normal or Alzheimer disease and related disorders) received a total of 1514 assessments using the functional assessment staging test (FAST) procedure and the MCI Screen. A hierarchical Bayesian cognitive processing model was created by embedding a signal detection theory model of the MCI Screen-delayed recognition memory task into a hierarchical Bayesian framework. The signal detection theory model used latent parameters of discriminability (memory process) and response bias (executive function) to predict, simultaneously, recognition memory performance for each patient and each FAST severity group. The observed recognition memory data did not distinguish the 6 FAST severity stages, but the latent parameters completely separated them. The latent parameters were also used successfully to transform the ordinal FAST measure into a continuous measure reflecting the underlying continuum of functional severity. Hierarchical Bayesian cognitive processing models applied to recognition memory data from clinical practice settings accurately translated a latent measure of cognition into a continuous measure of functional severity for both individuals and FAST groups. Such a translation links 2 levels of brain information processing and may enable more accurate correlations with other levels, such as those characterized by biomarkers.

Structure and energetics of Cr(CO)6 and Cr(CO)5

NASA Technical Reports Server (NTRS)

Barnes, Leslie A.; Liu, Bowen; Lindh, Roland

1993-01-01

The geometric structures and energetics of Cr(CO)6 and Cr(CO)5 are determined at the modified coupled-pair functional, single and double excitation coupled-cluster (CCSD), and CCSD(T) levels of theory. For Cr(CO)6, the structure and force constants for the totally symmetric representation are in good agreement with experimental data once basis set constants are taken into account. In the largest basis set at the CCSD(T) level of theory, the total binding energy of CR(CO)6 is estimated at around 140 kcal/mol, or about 86 percent of the experimental value. In contrast, the first bond energy of Cr(CO)6 is very well described at the CCSD(T) level of theory, with the best estimated value of 38 kcal/mol being within the experimental uncertainty.

Time-dependent density-functional theory with optimized effective potential and self-interaction correction and derivative discontinuity for the treatment of double ionization of He and Be atoms in intense laser fields

NASA Astrophysics Data System (ADS)

Heslar, John; Telnov, Dmitry A.; Chu, Shih-I.

2013-05-01

We present a self-interaction-free time-dependent density-functional theory (TDDFT) for the treatment of double-ionization processes of many-electron systems. The method is based on the extension of the Krieger-Li-Iafrate (KLI) treatment of the optimized effective potential (OEP) theory and the incorporation of an explicit self-interaction correction (SIC) term. In the framework of the time-dependent density functional theory, we have performed three-dimensional (3D) calculations of double ionization of He and Be atoms by intense near-infrared laser fields. We make use of the exchange-correlation potential with the integer discontinuity which improves the description of the double-ionization process. We found that a proper description of the double ionization requires the TDDFT exchange-correlation potential with the discontinuity with respect to the variation of the total particle number (TPN). The results for the intensity-dependent rates of double ionization of He and Be atoms are presented.

Thermal Decomposition of 1,5-Dinitrobiuret (DNB): Direct Dynamics Trajectory Simulations and Statistical Modeling

DTIC Science & Technology

2011-05-03

18 . NUMBER OF PAGES 19a. NAME OF RESPONSIBLE PERSON Dr. Tommy W. Hawkins a. REPORT Unclassified b. ABSTRACT Unclassified c. THIS PAGE...branching using Rice-Ramsperger-Kassel-Marcus (RRKM) theory, 18 and finally to the analysis of inter-conversions of primary decomposition products...theory, 18 was employed to examine the properties of the reactant, intermediate complex and transition states as a function of the total internal energy

The derivative discontinuity of the exchange-correlation functional.

PubMed

Mori-Sánchez, Paula; Cohen, Aron J

2014-07-28

The derivative discontinuity is a key concept in electronic structure theory in general and density functional theory in particular. The electronic energy of a quantum system exhibits derivative discontinuities with respect to different degrees of freedom that are a consequence of the integer nature of electrons. The classical understanding refers to the derivative discontinuity of the total energy as a function of the total number of electrons (N), but it can also manifest at constant N. Examples are shown in models including several hydrogen systems with varying numbers of electrons or nuclear charge (Z), as well as the 1-dimensional Hubbard model (1DHM). Two sides of the problem are investigated: first, the failure of currently used approximate exchange-correlation functionals in DFT and, second, the importance of the derivative discontinuity in the exact electronic structure of molecules, as revealed by full configuration interaction (FCI). Currently, all approximate functionals, including hybrids, miss the derivative discontinuity, leading to basic errors that can be seen in many ways: from the complete failure to give the total energy of H2 and H2(+), to the missing gap in Mott insulators such as stretched H2 and the thermodynamic limit of the 1DHM, or a qualitatively incorrect density in the HZ molecule with two electrons and incorrect electron transfer processes. Description of the exact particle behaviour of electrons is emphasised, which is key to many important physical processes in real systems, especially those involving electron transfer, and offers a challenge for the development of new exchange-correlation functionals.

Theory of nanoscale friction on chemically modified graphene

NASA Astrophysics Data System (ADS)

Ko, Jae-Hyeon; Kim, Yong-Hyun

2013-03-01

Recently, it is known from FFM experiments that friction force on graphene is significantly increased by chemical modification such as hydrogenation, oxidization, and fluorination, whereas adhesion properties are altered marginally. A novel nanotribological theory on two-dimensional materials is proposed on the basis of experimental results and first-principles density-functional theory (DFT) calculations. The proposed theory indicates that the total lateral stiffness that is the proportional constant of friction force is mostly associated with the out-of-plane bending stiffness of two-dimensional materials. This contrasts to the case of three-dimensional materials, in which the shear strength of materials determines nanoscale friction. We will discuss details of DFT calculations and how to generalize the current theory to three dimensional materials.

On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

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

McKechnie, Scott; Booth, George H.; Cohen, Aron J.

The best practice in computational methods for determining vertical ionization energies (VIEs) is assessed, via reference to experimentally determined VIEs that are corroborated by highly accurate coupled-cluster calculations. These reference values are used to benchmark the performance of density-functional theory (DFT) and wave function methods: Hartree-Fock theory (HF), second-order Møller-Plesset perturbation theory (MP2) and Electron Propagator Theory (EPT). The core test set consists of 147 small molecules. An extended set of six larger molecules, from benzene to hexacene, is also considered to investigate the dependence of the results on molecule size. The closest agreement with experiment is found for ionizationmore » energies obtained from total energy diff calculations. In particular, DFT calculations using exchange-correlation functionals with either a large amount of exact exchange or long-range correction perform best. The results from these functionals are also the least sensitive to an increase in molecule size. In general, ionization energies calculated directly from the orbital energies of the neutral species are less accurate and more sensitive to an increase in molecule size. For the single-calculation approach, the EPT calculations are in closest agreement for both sets of molecules. For the orbital energies from DFT functionals, only those with long-range correction give quantitative agreement with dramatic failing for all other functionals considered. The results offer a practical hierarchy of approximations for the calculation of vertical ionization energies. In addition, the experimental and computational reference values can be used as a standardized set of benchmarks, against which other approximate methods can be compared.« less

Time-dependent spin-density-functional-theory description of He+-He collisions

NASA Astrophysics Data System (ADS)

Baxter, Matthew; Kirchner, Tom; Engel, Eberhard

2017-09-01

Theoretical total cross-section results for all ionization and capture processes in the He+-He collision system are presented in the approximate impact energy range of 10-1000 keV/amu. Calculations were performed within the framework of time-dependent spin-density functional theory. The Krieger-Li-Iafrate approximation was used to determine an accurate exchange-correlation potential in the exchange-only limit. The results of two models, one where electron translation factors in the orbitals used to calculate the potential are ignored and another where partial electron translation factors are included, are compared with available experimental data as well as a selection of previous theoretical calculations.

Feynman diagrams and rooted maps

NASA Astrophysics Data System (ADS)

Prunotto, Andrea; Alberico, Wanda Maria; Czerski, Piotr

2018-04-01

The rooted maps theory, a branch of the theory of homology, is shown to be a powerful tool for investigating the topological properties of Feynman diagrams, related to the single particle propagator in the quantum many-body systems. The numerical correspondence between the number of this class of Feynman diagrams as a function of perturbative order and the number of rooted maps as a function of the number of edges is studied. A graphical procedure to associate Feynman diagrams and rooted maps is then stated. Finally, starting from rooted maps principles, an original definition of the genus of a Feynman diagram, which totally differs from the usual one, is given.

Density Functional Theory Calculations of the Role of Defects in Amorphous Silicon Solar Cells

NASA Astrophysics Data System (ADS)

Johlin, Eric; Wagner, Lucas; Buonassisi, Tonio; Grossman, Jeffrey C.

2010-03-01

Amorphous silicon holds promise as a cheap and efficient material for thin-film photovoltaic devices. However, current device efficiencies are severely limited by the low mobility of holes in the bulk amorphous silicon material, the cause of which is not yet fully understood. This work employs a statistical analysis of density functional theory calculations to uncover the implications of a range of defects (including internal strain and substitution impurities) on the trapping and mobility of holes, and thereby also on the total conversion efficiency. We investigate the root causes of this low mobility and attempt to provide suggestions for simple methods of improving this property.

Wigner functions for nonclassical states of a collection of two-level atoms

NASA Technical Reports Server (NTRS)

Agarwal, G. S.; Dowling, Jonathan P.; Schleich, Wolfgang P.

1993-01-01

The general theory of atomic angular momentum states is used to derive the Wigner distribution function for atomic angular momentum number states, coherent states, and squeezed states. These Wigner functions W(theta,phi) are represented as a pseudo-probability distribution in spherical coordinates theta and phi on the surface of a sphere of radius the square root of j(j +1) where j is the total angular momentum.

Justifying quasiparticle self-consistent schemes via gradient optimization in Baym-Kadanoff theory.

PubMed

Ismail-Beigi, Sohrab

2017-09-27

The question of which non-interacting Green's function 'best' describes an interacting many-body electronic system is both of fundamental interest as well as of practical importance in describing electronic properties of materials in a realistic manner. Here, we study this question within the framework of Baym-Kadanoff theory, an approach where one locates the stationary point of a total energy functional of the one-particle Green's function in order to find the total ground-state energy as well as all one-particle properties such as the density matrix, chemical potential, or the quasiparticle energy spectrum and quasiparticle wave functions. For the case of the Klein functional, our basic finding is that minimizing the length of the gradient of the total energy functional over non-interacting Green's functions yields a set of self-consistent equations for quasiparticles that is identical to those of the quasiparticle self-consistent GW (QSGW) (van Schilfgaarde et al 2006 Phys. Rev. Lett. 96 226402-4) approach, thereby providing an a priori justification for such an approach to electronic structure calculations. In fact, this result is general, applies to any self-energy operator, and is not restricted to any particular approximation, e.g., the GW approximation for the self-energy. The approach also shows that, when working in the basis of quasiparticle states, solving the diagonal part of the self-consistent Dyson equation is of primary importance while the off-diagonals are of secondary importance, a common observation in the electronic structure literature of self-energy calculations. Finally, numerical tests and analytical arguments show that when the Dyson equation produces multiple quasiparticle solutions corresponding to a single non-interacting state, minimizing the length of the gradient translates into choosing the solution with largest quasiparticle weight.

Optimal design of earth-moving machine elements with cusp catastrophe theory application

NASA Astrophysics Data System (ADS)

Pitukhin, A. V.; Skobtsov, I. G.

2017-10-01

This paper deals with the optimal design problem solution for the operator of an earth-moving machine with a roll-over protective structure (ROPS) in terms of the catastrophe theory. A brief description of the catastrophe theory is presented, the cusp catastrophe is considered, control parameters are viewed as Gaussian stochastic quantities in the first part of the paper. The statement of optimal design problem is given in the second part of the paper. It includes the choice of the objective function and independent design variables, establishment of system limits. The objective function is determined as mean total cost that includes initial cost and cost of failure according to the cusp catastrophe probability. Algorithm of random search method with an interval reduction subject to side and functional constraints is given in the last part of the paper. The way of optimal design problem solution can be applied to choose rational ROPS parameters, which will increase safety and reduce production and exploitation expenses.

Density-functional theory simulation of large quantum dots

NASA Astrophysics Data System (ADS)

Jiang, Hong; Baranger, Harold U.; Yang, Weitao

2003-10-01

Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. Here an efficient method for the simulation of quantum dots using density-function theory is developed; it includes the particle-in-the-box representation of the Kohn-Sham orbitals, an efficient conjugate-gradient method to directly minimize the total energy, a Fourier convolution approach for the calculation of the Hartree potential, and a simplified multigrid technique to accelerate the convergence. We test the methodology in a two-dimensional model system and show that numerical studies of large quantum dots with several hundred electrons become computationally affordable. In the noninteracting limit, the classical dynamics of the system we study can be continuously varied from integrable to fully chaotic. The qualitative difference in the noninteracting classical dynamics has an effect on the quantum properties of the interacting system: integrable classical dynamics leads to higher-spin states and a broader distribution of spacing between Coulomb blockade peaks.

Verification of Anderson Superexchange in MnO via Magnetic Pair Distribution Function Analysis and ab initio Theory

NASA Astrophysics Data System (ADS)

Frandsen, Benjamin A.; Brunelli, Michela; Page, Katharine; Uemura, Yasutomo J.; Staunton, Julie B.; Billinge, Simon J. L.

2016-05-01

We present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ˜1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominated by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. The Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.

Phonon and magnetic structure in δ-plutonium from density-functional theory

DOE PAGES

Söderlind, Per; Zhou, F.; Landa, A.; ...

2015-10-30

We present phonon properties of plutonium metal obtained from a combination of density-functional-theory (DFT) electronic structure and the recently developed compressive sensing lattice dynamics (CSLD). The CSLD model is here trained on DFT total energies of several hundreds of quasi-random atomic configurations for best possible accuracy of the phonon properties. The calculated phonon dispersions compare better with experiment than earlier results obtained from dynamical mean-field theory. The density-functional model of the electronic structure consists of disordered magnetic moments with all relativistic effects and explicit orbital-orbital correlations. The magnetic disorder is approximated in two ways: (i) a special quasi-random structure andmore » (ii) the disordered-local-moment (DLM) method within the coherent potential approximation. Magnetism in plutonium has been debated intensely, However, the present magnetic approach for plutonium is validated by the close agreement between the predicted magnetic form factor and that of recent neutron-scattering experiments.« less

Impairment on theory of mind and empathy in patients with stroke.

PubMed

Yeh, Zai-Ting; Tsai, Chung-Fen

2014-08-01

Impaired social function has been described in patients following stroke. The present study was designed to explore the degree of impairment in the ability to infer mental states in others, or cognitive and affective theory of mind, and empathy, in patients with stroke. A total of 34 patients with stroke were compared to 40 control subjects on tasks testing verbal and non-verbal theory of mind and empathy. Results indicated that patients with stroke were significantly impaired in both cognitive and affective theory of mind, even controlling for basic cognitive function and emotional processing. The patients with right stroke had poorer performance than those with left stroke on the cognitive component of non-verbal theory of mind. On the subscale of cognitive empathy, the right stroke group had poorer performance on perspective-taking than the control group. The right hemisphere may play an important role in decoding non-verbal cues to infer others' minds as well as the processing of empathy, especially the ability of perspective-taking. © 2014 The Authors. Psychiatry and Clinical Neurosciences © 2014 Japanese Society of Psychiatry and Neurology.

Molecular dynamics and vibrational relaxations in liquid nitromethane.

NASA Astrophysics Data System (ADS)

Grazia Giorgini, Maria; Mariani, Leonardo; Morresi, Assunta; Paliani, Giulio; Cataliotti, Rosario Sergio

The vibrational relaxation processes of totally symmetric v1 (CH stretching and v5 (NO2 bending) motions of liquid nitromethane have been studied as a function of temperature and concentration in CD3NO2 and CCl4 solutions. The experimental vibrational correlation functions of these two modes have shown that relaxation is collision assisted and suitable for modelling with the stochastic Kubo-Rothschild theory.

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.

Applications of Ergodic Theory to Coverage Analysis

NASA Technical Reports Server (NTRS)

Lo, Martin W.

2003-01-01

The study of differential equations, or dynamical systems in general, has two fundamentally different approaches. We are most familiar with the construction of solutions to differential equations. Another approach is to study the statistical behavior of the solutions. Ergodic Theory is one of the most developed methods to study the statistical behavior of the solutions of differential equations. In the theory of satellite orbits, the statistical behavior of the orbits is used to produce 'Coverage Analysis' or how often a spacecraft is in view of a site on the ground. In this paper, we consider the use of Ergodic Theory for Coverage Analysis. This allows us to greatly simplify the computation of quantities such as the total time for which a ground station can see a satellite without ever integrating the trajectory, see Lo 1,2. More over, for any quantity which is an integrable function of the ground track, its average may be computed similarly without the integration of the trajectory. For example, the data rate for a simple telecom system is a function of the distance between the satellite and the ground station. We show that such a function may be averaged using the Ergodic Theorem.

Calculations with the quasirelativistic local-spin-density-functional theory for high-Z atoms

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

Guo, Y.; Whitehead, M.A.

1988-10-01

The generalized-exchange local-spin-density-functional theory (LSD-GX) with relativistic corrections of the mass velocity and Darwin terms has been used to calculate statistical total energies for the neutral atoms, the positive ions, and the negative ions for high-Z elements. The effect of the correlation and relaxation correction on the statistical total energy is discussed. Comparing the calculated results for the ionization potentials and electron affinities for the atoms (atomic number Z from 37 to 56 and 72 to 80) with experiment, shows that for the atoms rubidium to barium both the LSD-GX and the quasirelativistic LSD-GX, with self-interaction correction, Gopinathan, Whitehead, andmore » Bogdanovic's Fermi-hole parameters (Phys. Rev. A 14, 1 (1976)), and Vosko, Wilk, and Nusair's correlation correction (Can. J. Phys. 58, 1200 (1980)), are very good methods for calculating ionization potentials and electron affinities. For the atoms hafnium to mercury the relativistic effect has to be considered.« less

A second-order accurate kinetic-theory-based method for inviscid compressible flows

NASA Technical Reports Server (NTRS)

Deshpande, Suresh M.

1986-01-01

An upwind method for the numerical solution of the Euler equations is presented. This method, called the kinetic numerical method (KNM), is based on the fact that the Euler equations are moments of the Boltzmann equation of the kinetic theory of gases when the distribution function is Maxwellian. The KNM consists of two phases, the convection phase and the collision phase. The method is unconditionally stable and explicit. It is highly vectorizable and can be easily made total variation diminishing for the distribution function by a suitable choice of the interpolation strategy. The method is applied to a one-dimensional shock-propagation problem and to a two-dimensional shock-reflection problem.

Local electric dipole moments for periodic systems via density functional theory embedding.

PubMed

Luber, Sandra

2014-12-21

We describe a novel approach for the calculation of local electric dipole moments for periodic systems. Since the position operator is ill-defined in periodic systems, maximally localized Wannier functions based on the Berry-phase approach are usually employed for the evaluation of local contributions to the total electric dipole moment of the system. We propose an alternative approach: within a subsystem-density functional theory based embedding scheme, subset electric dipole moments are derived without any additional localization procedure, both for hybrid and non-hybrid exchange-correlation functionals. This opens the way to a computationally efficient evaluation of local electric dipole moments in (molecular) periodic systems as well as their rigorous splitting into atomic electric dipole moments. As examples, Infrared spectra of liquid ethylene carbonate and dimethyl carbonate are presented, which are commonly employed as solvents in Lithium ion batteries.

Landscape of an exact energy functional

NASA Astrophysics Data System (ADS)

Cohen, Aron J.; Mori-Sánchez, Paula

2016-04-01

One of the great challenges of electronic structure theory is the quest for the exact functional of density functional theory. Its existence is proven, but it is a complicated multivariable functional that is almost impossible to conceptualize. In this paper the asymmetric two-site Hubbard model is studied, which has a two-dimensional universe of density matrices. The exact functional becomes a simple function of two variables whose three-dimensional energy landscape can be visualized and explored. A walk on this unique landscape, tilted to an angle defined by the one-electron Hamiltonian, gives a valley whose minimum is the exact total energy. This is contrasted with the landscape of some approximate functionals, explaining their failure for electron transfer in the strongly correlated limit. We show concrete examples of pure-state density matrices that are not v representable due to the underlying nonconvex nature of the energy landscape. The exact functional is calculated for all numbers of electrons, including fractional, allowing the derivative discontinuity to be visualized and understood. The fundamental gap for all possible systems is obtained solely from the derivatives of the exact functional.

Influence of Parameters of a Reactive Interatomic Potential on the Properties of Saturated Hydrocarbons

DTIC Science & Technology

2017-01-01

Methodology 3 2.1 Modified Embedded-Atom Method Theory 3 2.1.1 Embedding Energy Function 3 2.1.2 Screening Factor 8 2.1.3 Modified Embedded-Atom...Simulation Methodology 2.1 Modified Embedded-Atom Method Theory In the EAM and MEAM formalisms1,2,5 the total energy of a system of atoms (Etot) is...An interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a semiempirical many-body potential based on

Innovating Method of Existing Mechanical Product Based on TRIZ Theory

NASA Astrophysics Data System (ADS)

Zhao, Cunyou; Shi, Dongyan; Wu, Han

Main way of product development is adaptive design and variant design based on existing product. In this paper, conceptual design frame and its flow model of innovating products is put forward through combining the methods of conceptual design and TRIZ theory. Process system model of innovating design that includes requirement analysis, total function analysis and decomposing, engineering problem analysis, finding solution of engineering problem and primarily design is constructed and this establishes the base for innovating design of existing product.

Stability of boundary layer flow based on energy gradient theory

NASA Astrophysics Data System (ADS)

Dou, Hua-Shu; Xu, Wenqian; Khoo, Boo Cheong

2018-05-01

The flow of the laminar boundary layer on a flat plate is studied with the simulation of Navier-Stokes equations. The mechanisms of flow instability at external edge of the boundary layer and near the wall are analyzed using the energy gradient theory. The simulation results show that there is an overshoot on the velocity profile at the external edge of the boundary layer. At this overshoot, the energy gradient function is very large which results in instability according to the energy gradient theory. It is found that the transverse gradient of the total mechanical energy is responsible for the instability at the external edge of the boundary layer, which induces the entrainment of external flow into the boundary layer. Within the boundary layer, there is a maximum of the energy gradient function near the wall, which leads to intensive flow instability near the wall and contributes to the generation of turbulence.

Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction.

PubMed

Yang, Yang; Yu, Haibo; York, Darrin; Cui, Qiang; Elstner, Marcus

2007-10-25

The standard self-consistent-charge density-functional-tight-binding (SCC-DFTB) method (Phys. Rev. B 1998, 58, 7260) is derived by a second-order expansion of the density functional theory total energy expression, followed by an approximation of the charge density fluctuations by charge monopoles and an effective damped Coulomb interaction between the atomic net charges. The central assumptions behind this effective charge-charge interaction are the inverse relation of atomic size and chemical hardness and the use of a fixed chemical hardness parameter independent of the atomic charge state. While these approximations seem to be unproblematic for many covalently bound systems, they are quantitatively insufficient for hydrogen-bonding interactions and (anionic) molecules with localized net charges. Here, we present an extension of the SCC-DFTB method to incorporate third-order terms in the charge density fluctuations, leading to chemical hardness parameters that are dependent on the atomic charge state and a modification of the Coulomb scaling to improve the electrostatic treatment within the second-order terms. These modifications lead to a significant improvement in the description of hydrogen-bonding interactions and proton affinities of biologically relevant molecules.

Additivity of nonlinear biomass equations

Treesearch

Bernard R. Parresol

2001-01-01

Two procedures that guarantee the property of additivity among the components of tree biomass and total tree biomass utilizing nonlinear functions are developed. Procedure 1 is a simple combination approach, and procedure 2 is based on nonlinear joint-generalized regression (nonlinear seemingly unrelated regressions) with parameter restrictions. Statistical theory is...

Pairwise additivity of energy components in protein-ligand binding: The HIV II protease-Indinavir case

NASA Astrophysics Data System (ADS)

Ucisik, Melek N.; Dashti, Danial S.; Faver, John C.; Merz, Kenneth M.

2011-08-01

An energy expansion (binding energy decomposition into n-body interaction terms for n ≥ 2) to express the receptor-ligand binding energy for the fragmented HIV II protease-Indinavir system is described to address the role of cooperativity in ligand binding. The outcome of this energy expansion is compared to the total receptor-ligand binding energy at the Hartree-Fock, density functional theory, and semiempirical levels of theory. We find that the sum of the pairwise interaction energies approximates the total binding energy to ˜82% for HF and to >95% for both the M06-L density functional and PM6-DH2 semiempirical method. The contribution of the three-body interactions amounts to 18.7%, 3.8%, and 1.4% for HF, M06-L, and PM6-DH2, respectively. We find that the expansion can be safely truncated after n = 3. That is, the contribution of the interactions involving more than three parties to the total binding energy of Indinavir to the HIV II protease receptor is negligible. Overall, we find that the two-body terms represent a good approximation to the total binding energy of the system, which points to pairwise additivity in the present case. This basic principle of pairwise additivity is utilized in fragment-based drug design approaches and our results support its continued use. The present results can also aid in the validation of non-bonded terms contained within common force fields and in the correction of systematic errors in physics-based score functions.

Comment on "Nonuniqueness of algebraic first-order density-matrix functionals"

NASA Astrophysics Data System (ADS)

Gritsenko, O. V.

2018-02-01

Wang and Knowles (WK) [Phys. Rev. A 92, 012520 (2015), 10.1103/PhysRevA.92.012520] have given a counterexample to the conventional in reduced density-matrix functional theory representation of the second-order reduced density matrix (2RDM) Γi j ,k l in the basis of the natural orbitals as a function Γi j ,k l(n ) of the orbital occupation numbers (ONs) ni. The observed nonuniqueness of Γi j ,k l for prototype systems of different symmetry has been interpreted as the inherent inability of ON functions to reproduce the 2RDM, due to the insufficient information contained in the 1RDM spectrum. In this Comment, it is argued that, rather than totally invalidating Γi j ,k l(n ) , the WK example exposes its symmetry dependence which, as well as the previously established analogous dependence in density functional theory, is demonstrated with a general formulation based on the Levy constrained search.

First-principles photoemission spectroscopy in DNA and RNA nucleobases from Koopmans-compliant functionals

NASA Astrophysics Data System (ADS)

Nguyen, Ngoc Linh; Borghi, Giovanni; Ferretti, Andrea; Marzari, Nicola

The determination of spectral properties of the DNA and RNA nucleobases from first principles can provide theoretical interpretation for experimental data, but requires complex electronic-structure formulations that fall outside the domain of applicability of common approaches such as density-functional theory. In this work, we show that Koopmans-compliant functionals, constructed to enforce piecewise linearity in energy functionals with respect to fractional occupation-i.e., with respect to charged excitations-can predict not only frontier ionization potentials and electron affinities of the nucleobases with accuracy comparable or superior with that of many-body perturbation theory and high-accuracy quantum chemistry methods, but also the molecular photoemission spectra are shown to be in excellent agreement with experimental ultraviolet photoemsision spectroscopy data. The results highlight the role of Koopmans-compliant functionals as accurate and inexpensive quasiparticle approximations to the spectral potential, which transform DFT into a novel dynamical formalism where electronic properties, and not only total energies, can be correctly accounted for.

Final Technical Report for DE-SC0001878 [Theory and Simulation of Defects in Oxide Materials

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

Chelikowsky, James R.

2014-04-14

We explored a wide variety of oxide materials and related problems, including materials at the nanoscale and generic problems associated with oxide materials such as the development of more efficient computational tools to examine these materials. We developed and implemented methods to understand the optical and structural properties of oxides. For ground state properties, our work is predominantly based on pseudopotentials and density functional theory (DFT), including new functionals and going beyond the local density approximation (LDA): LDA+U. To study excited state properties (quasiparticle and optical excitations), we use time dependent density functional theory, the GW approach, and GW plusmore » Bethe-Salpeter equation (GW-BSE) methods based on a many-body Green function approaches. Our work focused on the structural, electronic, optical and magnetic properties of defects (such as oxygen vacancies) in hafnium oxide, titanium oxide (both bulk and clusters) and related materials. We calculated the quasiparticle defect states and charge transition levels of oxygen vacancies in monoclinic hafnia. we presented a milestone G0W0 study of two of the crystalline phases of dye-sensitized TiO{sub 2} clusters. We employed hybrid density functional theory to examine the electronic structure of sexithiophene/ZnO interfaces. To identify the possible effect of epitaxial strain on stabilization of the ferromagnetic state of LaCoO{sub 3} (LCO), we compare the total energy of the magnetic and nonmagnetic states of the strained theoretical bulk structure.« less

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

PubMed

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

2016-12-28

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

The Zeldovich approximation and wide-angle redshift-space distortions

NASA Astrophysics Data System (ADS)

Castorina, Emanuele; White, Martin

2018-06-01

The contribution of line-of-sight peculiar velocities to the observed redshift of objects breaks the translational symmetry of the underlying theory, modifying the predicted 2-point functions. These `wide angle effects' have mostly been studied using linear perturbation theory in the context of the multipoles of the correlation function and power spectrum . In this work we present the first calculation of wide angle terms in the Zeldovich approximation, which is known to be more accurate than linear theory on scales probed by the next generation of galaxy surveys. We present the exact result for dark matter and perturbatively biased tracers as well as the small angle expansion of the configuration- and Fourier-space two-point functions and the connection to the multi-frequency angular power spectrum. We compare different definitions of the line-of-sight direction and discuss how to translate between them. We show that wide angle terms can reach tens of percent of the total signal in a measurement at low redshift in some approximations, and that a generic feature of wide angle effects is to slightly shift the Baryon Acoustic Oscillation scale.

Stochastic Optimally Tuned Range-Separated Hybrid Density Functional Theory.

PubMed

Neuhauser, Daniel; Rabani, Eran; Cytter, Yael; Baer, Roi

2016-05-19

We develop a stochastic formulation of the optimally tuned range-separated hybrid density functional theory that enables significant reduction of the computational effort and scaling of the nonlocal exchange operator at the price of introducing a controllable statistical error. Our method is based on stochastic representations of the Coulomb convolution integral and of the generalized Kohn-Sham density matrix. The computational cost of the approach is similar to that of usual Kohn-Sham density functional theory, yet it provides a much more accurate description of the quasiparticle energies for the frontier orbitals. This is illustrated for a series of silicon nanocrystals up to sizes exceeding 3000 electrons. Comparison with the stochastic GW many-body perturbation technique indicates excellent agreement for the fundamental band gap energies, good agreement for the band edge quasiparticle excitations, and very low statistical errors in the total energy for large systems. The present approach has a major advantage over one-shot GW by providing a self-consistent Hamiltonian that is central for additional postprocessing, for example, in the stochastic Bethe-Salpeter approach.

Verification of Anderson Superexchange in MnO via Magnetic Pair Distribution Function Analysis and ab initio Theory.

PubMed

Frandsen, Benjamin A; Brunelli, Michela; Page, Katharine; Uemura, Yasutomo J; Staunton, Julie B; Billinge, Simon J L

2016-05-13

We present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ∼1  nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominated by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. The Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.

Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory

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

Benjamin A. Frandsen; Brunelli, Michela; Page, Katharine

Here, we present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ~1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominatedmore » by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. Furthermore, the Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.« less

Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory

DOE PAGES

Benjamin A. Frandsen; Brunelli, Michela; Page, Katharine; ...

2016-05-11

Here, we present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ~1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominatedmore » by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. Furthermore, the Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.« less

Self-organized Sr leads to solid state twinning in nano-scaled eutectic Si phase

PubMed Central

Albu, M.; Pal, A.; Gspan, C.; Picu, R. C.; Hofer, F.; Kothleitner, G.

2016-01-01

A new mechanism for twin nucleation in the eutectic Al-Si alloy with trace Sr impurities is proposed. Observations made by sub-angstrom resolution scanning transmission electron microscopy and X-ray probing proved the presence of <110> Sr columns located preferentially at twin boundaries. Density functional theory simulations indicate that Sr atoms bind in the Si lattice only along the <110> direction, with preferential positions at first and second nearest neighbors for interstitial and substitutional Sr, respectively. Density functional theory total energy calculations confirm that twin nucleation at Sr columns is energetically favorable. Hence, twins may nucleate in Si precipitates after solidification, which provides a different perspective to the currently accepted mechanism which suggests twin formation during precipitate growth. PMID:27527789

Self-organized Sr leads to solid state twinning in nano-scaled eutectic Si phase

NASA Astrophysics Data System (ADS)

Albu, M.; Pal, A.; Gspan, C.; Picu, R. C.; Hofer, F.; Kothleitner, G.

2016-08-01

A new mechanism for twin nucleation in the eutectic Al-Si alloy with trace Sr impurities is proposed. Observations made by sub-angstrom resolution scanning transmission electron microscopy and X-ray probing proved the presence of <110> Sr columns located preferentially at twin boundaries. Density functional theory simulations indicate that Sr atoms bind in the Si lattice only along the <110> direction, with preferential positions at first and second nearest neighbors for interstitial and substitutional Sr, respectively. Density functional theory total energy calculations confirm that twin nucleation at Sr columns is energetically favorable. Hence, twins may nucleate in Si precipitates after solidification, which provides a different perspective to the currently accepted mechanism which suggests twin formation during precipitate growth.

Electronic and thermal properties of germanene and stanene by first-principles calculations

NASA Astrophysics Data System (ADS)

Jomehpour Zaveh, S.; Roknabadi, M. R.; Morshedloo, T.; Modarresi, M.

2016-03-01

The electronic, vibrational and thermal properties of germanene and stanene have been investigated based on density functional theory (DFT) and density functional perturbation theory (DFPT). The electronic band structure, total and partial density of states and phonon dispersion spectrum and states are analyzed. The phonon spectrum is positive for all modes in the first Brillouin zone and there is a phonon energy band gap between acoustic and optical modes which is around 50 cm-1 for both structure. The constant-volume specific heats of two structures are calculated by using phonon spectrum and density of states. The spin-orbit coupling (SOC) opens a direct energy band gap at the Dirac point, softens phonon spectrum and decreases phonon group velocity of ZA mode.

Using New Theory and Experimental Methods to Understand the Relative Controls of Storage, Antecedent Conditions and Precipitation Intensity on Transit Time Distributions through a Sloping Soil Lysimeter

NASA Astrophysics Data System (ADS)

Kim, M.; Pangle, L. A.; Cardoso, C.; Lora, M.; Wang, Y.; Harman, C. J.; Troch, P. A. A.

2014-12-01

Transit time distributions (TTD) are an efficient way of characterizing transport through the complex flow dynamics of a hydrologic system, and can serve as a basis for spatially-integrated solute transport modeling. Recently there has been progress in the development of a theory of time-variable TTDs that captures the effect of temporal variability in the timing of fluxes as well as changes in flow pathways. Furthermore, a new formulation of this theory allows the essential transport properties of a system to be parameterized by a physically meaningful time-variable probability distribution, the Ω function. This distribution determines how the age distribution of water in storage is sampled by the outflow. The form of the Ω function varies if the flow pathways change, but is not determined by the timing of fluxes (unlike the TTD). In this study, we use this theory to characterize transport by transient flows through a homogeneously packed 1 m3 sloping soil lysimeter. The transit time distribution associated with each of four irrigation periods (repeated daily for 24 days) are compared to examine the significance of changes in the Ω function due to variations in total storage, antecedent conditions, and precipitation intensity. We observe both the time-variable TTD and the Ω function experimentally by applying the PERTH method (Harman and Kim, 2014, GRL, 41, 1567-1575). The method allows us to observe multiple overlapping time-variable TTD in controlled experiments using only two conservative tracers. We hypothesize that both the TTD and the Ω function will vary in time, even in this small scale, because water will take different flow pathways depending on the initial state of the lysimeter and irrigation intensity. However, based on primarily modeling, we conjecture that major variability in the Ω function will be limited to a period during and immediately after each irrigation. We anticipate the Ω function is almost time-invariant (or scales simply with total storage) during the recession period because flow pathways are stable during this period. This is one of the first experimental studies of this type, and the results offer insights into solute transport in transient, variably-saturated systems.

Adsorption of three-domain antifreeze proteins on ice: a study using LGMMAS theory and Monte Carlo simulations.

PubMed

Lopez Ortiz, Juan Ignacio; Torres, Paola; Quiroga, Evelina; Narambuena, Claudio F; Ramirez-Pastor, Antonio J

2017-11-29

In the present work, the adsorption of three-domain antifreeze proteins on ice is studied by combining a statistical thermodynamics based theory and Monte Carlo simulations. The three-domain protein is modeled by a trimer, and the ice surface is represented by a lattice of adsorption sites. The statistical theory, obtained from the exact partition function of non-interacting trimers adsorbed in one dimension and its extension to two dimensions, includes the configuration of the molecule in the adsorbed state, and allows the existence of multiple adsorption states for the protein. We called this theory "lattice-gas model of molecules with multiple adsorption states" (LGMMAS). The main thermodynamics functions (partial and total adsorption isotherms, Helmholtz free energy and configurational entropy) are obtained by solving a non-linear system of j equations, where j is the total number of possible adsorption states of the protein. The theoretical results are contrasted with Monte Carlo simulations, and a modified Langmuir model (MLM) where the arrangement of the adsorption sites in space is immaterial. The formalism introduced here provides exact results in one-dimensional lattices, and offers a very accurate description in two dimensions (2D). In addition, the scheme is capable of predicting the proportion between coverage degrees corresponding to different conformations in the same energetic state. In contrast, the MLM does not distinguish between different adsorption states, and shows severe discrepancies with the 2D simulation results. These findings indicate that the adsorbate structure and the lattice geometry play fundamental roles in determining the statistics of multistate adsorbed molecules, and consequently, must be included in the theory.

SL(2, C) group action on cohomological field theories

NASA Astrophysics Data System (ADS)

Basalaev, Alexey

2018-01-01

We introduce the S} (2,C) group action on a partition function of a cohomological field theory via a certain Givental's action. Restricted to the small phase space we describe the action via the explicit formulae on a CohFT genus g potential. We prove that applied to the total ancestor potential of a simple-elliptic singularity the action introduced coincides with the transformation of Milanov-Ruan changing the primitive form (cf. Milanov and Ruan in Gromov-Witten theory of elliptic orbifold P1 and quasi-modular forms, arXiv:1106.2321 , 2011).

The role of Area 10 (BA10) in human multitasking and in social cognition: a lesion study.

PubMed

Roca, María; Torralva, Teresa; Gleichgerrcht, Ezequiel; Woolgar, Alexandra; Thompson, Russell; Duncan, John; Manes, Facundo

2011-11-01

A role for rostral prefrontal cortex (BA10) has been proposed in multitasking, in particular, the selection and maintenance of higher order internal goals while other sub-goals are being performed. BA10 has also been implicated in the ability to infer someone else's feelings and thoughts, often referred to as theory of mind. While most of the data to support these views come from functional neuroimaging studies, lesion studies are scant. In the present study, we compared the performance of a group of frontal patients whose lesions involved BA10, a group of frontal patients whose lesions did not affect this area (nonBA10), and a group of healthy controls on tests requiring multitasking and complex theory of mind judgments. Only the group with lesions involving BA10 showed deficits on multitasking and theory of mind tasks when compared with control subjects. NonBA10 patients performed more poorly than controls on an executive function screening tool, particularly on measures of response inhibition and abstract reasoning, suggesting that theory of mind and multitasking deficits following lesions to BA10 cannot be explained by a general worsening of executive function. In addition, we searched for correlations between performance and volume of damage within different subregions of BA10. Significant correlations were found between multitasking performance and volume of damage in right lateral BA10, and between theory of mind and total BA10 lesion volume. These findings stress the potential pivotal role of BA10 in higher order cognitive functions. Copyright © 2011 Elsevier Ltd. All rights reserved.

Fermi orbital derivatives in self-interaction corrected density functional theory: Applications to closed shell atoms

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

Pederson, Mark R., E-mail: mark.pederson@science.doe.gov

2015-02-14

A recent modification of the Perdew-Zunger self-interaction-correction to the density-functional formalism has provided a framework for explicitly restoring unitary invariance to the expression for the total energy. The formalism depends upon construction of Löwdin orthonormalized Fermi-orbitals which parametrically depend on variational quasi-classical electronic positions. Derivatives of these quasi-classical electronic positions, required for efficient minimization of the self-interaction corrected energy, are derived and tested, here, on atoms. Total energies and ionization energies in closed-shell singlet atoms, where correlation is less important, using the Perdew-Wang 1992 Local Density Approximation (PW92) functional, are in good agreement with experiment and non-relativistic quantum-Monte-Carlo results albeitmore » slightly too low.« less

Deficits of cognitive theory of mind and its relationship with functioning in individuals with an at-risk mental state and first-episode psychosis.

PubMed

Ohmuro, Noriyuki; Katsura, Masahiro; Obara, Chika; Kikuchi, Tatsuo; Sakuma, Atsushi; Iizuka, Kunio; Hamaie, Yumiko; Ito, Fumiaki; Matsuoka, Hiroo; Matsumoto, Kazunori

2016-09-30

Disturbance of theory of mind (ToM) and its relationship with functioning in schizophrenia is well documented; however, this is unclear in spectrum disorders like at-risk mental state (ARMS) and first-episode psychosis (FEP). To assess mental state reasoning ability, the total score of the Theory of Mind Picture Stories Task questionnaire was compared among 36 Japanese individuals with ARMS, 40 with FEP, and 25 healthy controls (HC). Pearson's correlations between ToM performance and global and social functioning indices were examined. ToM performance for FEP and ARMS subjects was significantly lower than that for HC, though the significance of the difference between the ARMS and HC disappeared when controlling for premorbid IQ. ToM deficits in ARMS subjects were confirmed only in the comprehension of higher-order false belief. Only among FEP subjects were ToM performance and global functioning significantly correlated, though the significance disappeared when controlling for neurocognitive performance or dose of antipsychotics. No significant correlation between ToM performance and social functioning was observed in the FEP and ARMS groups. The current findings suggest that ToM deficits emerge in ARMS subjects confined within a higher-order domain, and that the relationship between ToM impairment and functional deterioration might be established after psychosis onset. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Examining the association between social cognition and functioning in individuals at ultra-high risk for psychosis.

PubMed

Cotter, Jack; Bartholomeusz, Cali; Papas, Alicia; Allott, Kelly; Nelson, Barnaby; Yung, Alison R; Thompson, Andrew

2017-01-01

Social and role functioning are compromised for the majority of individuals at ultra-high risk of psychosis, and it is important to identify factors that contribute to this functional decline. This study aimed to investigate social cognitive abilities, which have previously been linked to functioning in schizophrenia, as potential factors that impact social, role and global functioning in ultra-high risk patients. A total of 30 ultra-high risk patients were recruited from an established at-risk clinical service in Melbourne, Australia, and completed a battery of social cognitive, neurocognitive, clinical and functioning measures. We examined the relationships between all four core domains of social cognition (emotion recognition, theory of mind, social perception and attributional style), neurocognitive, clinical and demographic variables with three measures of functioning (the Global Functioning Social and Role scales and the Social and Occupational Functioning Assessment Scale) using correlational and multiple regression analyses. Performance on a visual theory of mind task (visual jokes task) was significantly correlated with both concurrent role ( r = 0.425, p = 0.019) and global functioning ( r = 0.540, p = 0.002). In multivariate analyses, it also accounted for unique variance in global, but not role functioning after adjusting for negative symptoms and stress. Social functioning was not associated with performance on any of the social cognition tasks. Among specific social cognitive abilities, only a test of theory of mind was associated with functioning in our ultra-high risk sample. Further longitudinal research is needed to examine the impact of social cognitive deficits on long-term functional outcome in the ultra-high risk group. Identifying social cognitive abilities that significantly impact functioning is important to inform the development of targeted intervention programmes for ultra-high risk individuals.

Validating Coherence Measurements Using Aligned and Unaligned Coherence Functions

NASA Technical Reports Server (NTRS)

Miles, Jeffrey Hilton

2006-01-01

This paper describes a novel approach based on the use of coherence functions and statistical theory for sensor validation in a harsh environment. By the use of aligned and unaligned coherence functions and statistical theory one can test for sensor degradation, total sensor failure or changes in the signal. This advanced diagnostic approach and the novel data processing methodology discussed provides a single number that conveys this information. This number as calculated with standard statistical procedures for comparing the means of two distributions is compared with results obtained using Yuen's robust statistical method to create confidence intervals. Examination of experimental data from Kulite pressure transducers mounted in a Pratt & Whitney PW4098 combustor using spectrum analysis methods on aligned and unaligned time histories has verified the effectiveness of the proposed method. All the procedures produce good results which demonstrates how robust the technique is.

An all-electron density functional theory study of the structure and properties of the neutral and singly charged M12 and M13 clusters: M = Sc-Zn.

PubMed

Gutsev, G L; Weatherford, C W; Belay, K G; Ramachandran, B R; Jena, P

2013-04-28

The electronic and geometrical structures of the M12 and M13 clusters where M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn along with their singly negatively and positively charged ions are studied using all-electron density functional theory within the generalized gradient approximation. The geometries corresponding to the lowest total energy states of singly and negatively charged ions of V13, Mn12, Co12, Ni13, Cu13, Zn12, and Zn13 are found to be different from the geometries of the corresponding neutral parents. The computed ionization energies of the neutrals, vertical electron detachment energies from the anions, and energies required to remove a single atom from the M13 and M13(+) clusters are in good agreement with experiment. The change in a total spin magnetic moment of the cation or anion with respect to a total spin magnetic moment of the corresponding neutral is consistent with the one-electron model in most cases, i.e., they differ by ±1.0 μ(B). Exceptions are found only for Sc12(-), Ti12(+), Mn12(-), Mn12(+), Fe12(-), Fe13(+), and Co12(+).

TQM in Higher Education: What Does the Literature Say?

ERIC Educational Resources Information Center

Hertzler, Elizabeth

The implementation of Total Quality Management (TQM) in an organization implies a fundamental change in the way that organization functions. Therefore an examination of the adoption of the TQM philosophy necessitates a review of the most significant and latest literature on change theory and on the impact of organizational culture on change, as…

Study on conformational stability, molecular structure, vibrational spectra, NBO, TD-DFT, HOMO and LUMO analysis of 3,5-dinitrosalicylic acid by DFT techniques

NASA Astrophysics Data System (ADS)

Sebastian, S.; Sylvestre, S.; Jayabharathi, J.; Ayyapan, S.; Amalanathan, M.; Oudayakumar, K.; Herman, Ignatius A.

2015-02-01

In this work we analyzed the vibrational spectra of 3,5-dinitrosalicylic acid (3,5DNSA) molecule. The total energy of eight possible conformers can be calculated by Density Functional Theory with 6-31G(d,p) as basis set to find the most stable conformer. Computational result identify the most stable conformer of 3,5DNSA is C6. The assignments of the vibrational spectra have been carried out by computing Total Energy Distribution (TED). The molecular geometry, second order perturbation energies and Electron Density (ED) transfer from filled lone pairs of Lewis base to unfilled Lewis acid sites for 3,5-DNSA molecular analyzed on the basis of Natural Bond Orbital (NBO) analysis. The formation of inter and intramolecular hydrogen bonding between sbnd OH and sbnd COOH group gave the evidence for the formation of dimer formation for 3,5-DNSA molecule. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincides with the experimental spectra.

Answering the call: a tool that measures functional breast cancer literacy.

PubMed

Williams, Karen Patricia; Templin, Thomas N; Hines, Resche D

2013-01-01

There is a need for health care providers and health care educators to ensure that the messages they communicate are understood. The purpose of this research was to test the reliability and validity, in a culturally diverse sample of women, of a revised Breast Cancer Literacy Assessment Tool (Breast-CLAT) designed to measure functional understanding of breast cancer in English, Spanish, and Arabic. Community health workers verbally administered the 35-item Breast-CLAT to 543 Black, Latina, and Arab American women. A confirmatory factor analysis using a 2-parameter item response theory model was used to test the proposed 3-factor Breast-CLAT (awareness, screening and knowledge, and prevention and control). The confirmatory factor analysis using a 2-parameter item response theory model had a good fit (TLI = .91, RMSEA = .04) to the proposed 3-factor structure. The total scale reliability ranged from .80 for Black participants to .73 for total culturally diverse sample. The three subscales were differentially predictive of family history of cancer. The revised Breast-CLAT scales demonstrated internal consistency reliability and validity in this multiethnic, community-based sample.

Dog ownership, functional ability, and walking in community-dwelling older adults.

PubMed

Gretebeck, Kimberlee A; Radius, Kaitlyn; Black, David R; Gretebeck, Randall J; Ziemba, Rosemary; Glickman, Lawrence T

2013-07-01

Regular walking improves overall health and functional ability of older adults, yet most are sedentary. Dog ownership/pet responsibility may increase walking in older adults. Goals of this study were to identify factors that influence older adult walking and compare physical activity, functional ability and psychosocial characteristics by dog ownership status. In this cross-sectional study, older adults (65-95 years of age, n = 1091) completed and returned questionnaires via postal mail. Measures included: Physical Activity Scale for the Elderly, Physical Functioning Questionnaire and Theory of Planned Behavior Questionnaire. Dog owner/dog walkers (n = 77) reported significantly (P < .05) more total walking, walking frequency, leisure and total physical activity and higher total functional ability than dog owner/nondog walkers (n = 83) and nondog owners (n = 931). Dog owner/nondog walkers reported lower intention and perceived behavioral control and a less positive attitude than dog owner/dog walkers (P < .05). Dog owner/ dog walkers were significantly different than the nondog walker groups in nearly every study variable. Many dog owners (48.1%) reported walking their dogs regularly and the dog owner/dog walkers participated in nearly 50% more total walking than the 2 nondog walking groups, suggesting that pet obligation may provide a purposeful activity that motivates some older dog owners to walk.

On the Maxwellian distribution, symmetric form, and entropy conservation for the Euler equations

NASA Technical Reports Server (NTRS)

Deshpande, S. M.

1986-01-01

The Euler equations of gas dynamics have some very interesting properties in that the flux vector is a homogeneous function of the unknowns and the equations can be cast in symmetric hyperbolic form and satisfy the entropy conservation. The Euler equations are the moments of the Boltzmann equation of the kinetic theory of gases when the velocity distribution function is a Maxwellian. The present paper shows the relationship between the symmetrizability and the Maxwellian velocity distribution. The entropy conservation is in terms of the H-function, which is a slight modification of the H-function first introduced by Boltzmann in his famous H-theorem. In view of the H-theorem, it is suggested that the development of total H-diminishing (THD) numerical methods may be more profitable than the usual total variation diminishing (TVD) methods for obtaining wiggle-free solutions.

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

PubMed

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

2009-04-14

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

Using Time-Dependent Density Functional Theory to Probe the Nature of Donor-Acceptor Stenhouse Adduct Photochromes.

PubMed

Laurent, Adèle D; Medveď, Miroslav; Jacquemin, Denis

2016-06-17

We present the first theoretical investigation of a recently proposed class of photochromes, namely donor-acceptor Stenhouse adduct (DASA) switches [J. Am. Chem. Soc. 2014, 136, 8169-8172]. By using density functional theory and its time-dependent counterpart, we investigate the ground- and excited-state structures, electronic transition energies, and several properties of the two isomeric forms. In addition to demonstrating that the selected level of theory is able to reproduce the main experimental facts, we show that 1) the two forms of the DASA photochromes are close to isoenergetic; 2) the two isomers possess similar total dipole moments, in spite of their very different sizes; 3) both isomers have a zwitterionic nature; 4) the nature of the dipole-allowed electronic excited state is vastly different in the two forms; and 5) the specific band shape of the extended DASA can be reproduced by vibronic calculations. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Calculating the optical properties of defects and surfaces in wide band gap materials

NASA Astrophysics Data System (ADS)

Deák, Peter

2018-04-01

The optical properties of a material critically depend on its defects, and understanding that requires substantial and accurate input from theory. This paper describes recent developments in the electronic structure theory of defects in wide band gap materials, where the standard local or semi-local approximations of density functional theory fail. The success of the HSE06 screened hybrid functional is analyzed in case of Group-IV semiconductors and TiO2, and shown that it is the consequence of error compensation between semi-local and non-local exchange, resulting in a proper derivative discontinuity (reproduction of the band gap) and a total energy which is a linear function of the fractional occupation numbers (removing most of the electron self-interaction). This allows the calculation of electronic transitions with accuracy unseen before, as demonstrated on the single-photon emitter NV(-) center in diamond and on polaronic states in TiO2. Having a reliable tool for electronic structure calculations, theory can contribute to the understanding of complicated cases of light-matter interaction. Two examples are considered here: surface termination effects on the blinking and bleaching of the light-emission of the NV(-) center in diamond, and on the efficiency of photocatalytic water-splitting by TiO2. Finally, an outlook is presented for the application of hybrid functionals in other materials, as, e.g., ZnO, Ga2O3 or CuGaS2.

Structure and Electronic Properties of Neutral and Negatively Charged RhBn Clusters (n = 3-10): A Density Functional Theory Study.

PubMed

Li, Peifang; Mei, Tingting; Lv, Linxia; Lu, Cheng; Wang, Weihua; Bao, Gang; Gutsev, Gennady L

2017-08-31

The geometrical structure and electronic properties of the neutral RhB n and singly negatively charged RhB n - clusters are obtained in the range of 3 ≤ n ≤ 10 using the unbiased CALYPSO structure search method and density functional theory (DFT). A combination of the PBE0 functional and the def2-TZVP basis set is used for determining global minima on potential energy surfaces of the Rh-doped B n clusters. The photoelectron spectra of the anions are simulated using the time-dependent density functional theory (TD-DFT) method. Good agreement between our simulated and experimentally obtained photoelectron spectra for RhB 9 - provides support to the validity of our theoretical method. The relative stabilities of the ground-state RhB n and RhB n - clusters are estimated using the calculated binding energies, second-order total energy differences, and HOMO-LUMO gaps. It is found that RhB 7 and RhB 8 - are the most stable species in the neutral and anionic series, respectively. The chemical bonding analysis reveals that the RhB 8 - cluster possesses two sets of delocalized σ and π bonds. In both cases, the Hückel 4N + 2 rule is fulfilled and this cluster possesses both σ and π aromaticities.

A multiple scattering theory for EM wave propagation in a dense random medium

NASA Technical Reports Server (NTRS)

Karam, M. A.; Fung, A. K.; Wong, K. W.

1985-01-01

For a dense medium of randomly distributed scatterers an integral formulation for the total coherent field has been developed. This formulation accounts for the multiple scattering of electromagnetic waves including both the twoand three-particle terms. It is shown that under the Markovian assumption the total coherent field and the effective field have the same effective wave number. As an illustration of this theory, the effective wave number and the extinction coefficient are derived in terms of the polarizability tensor and the pair distribution function for randomly distributed small spherical scatterers. It is found that the contribution of the three-particle term increases with the particle size, the volume fraction, the frequency and the permittivity of the particle. This increase is more significant with frequency and particle size than with other parameters.

Jet Aeroacoustics: Noise Generation Mechanism and Prediction

NASA Technical Reports Server (NTRS)

Tam, Christopher

1998-01-01

This report covers the third year research effort of the project. The research work focussed on the fine scale mixing noise of both subsonic and supersonic jets and the effects of nozzle geometry and tabs on subsonic jet noise. In publication 1, a new semi-empirical theory of jet mixing noise from fine scale turbulence is developed. By an analogy to gas kinetic theory, it is shown that the source of noise is related to the time fluctuations of the turbulence kinetic theory. On starting with the Reynolds Averaged Navier-Stokes equations, a formula for the radiated noise is derived. An empirical model of the space-time correlation function of the turbulence kinetic energy is adopted. The form of the model is in good agreement with the space-time two-point velocity correlation function measured by Davies and coworkers. The parameters of the correlation are related to the parameters of the k-epsilon turbulence model. Thus the theory is self-contained. Extensive comparisons between the computed noise spectrum of the theory and experimental measured have been carried out. The parameters include jet Mach number from 0.3 to 2.0 and temperature ratio from 1.0 to 4.8. Excellent agreements are found in the spectrum shape, noise intensity and directivity. It is envisaged that the theory would supercede all semi-empirical and totally empirical jet noise prediction methods in current use.

DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).

PubMed

Gaus, Michael; Cui, Qiang; Elstner, Marcus

2012-04-10

The self-consistent-charge density-functional tight-binding method (SCC-DFTB) is an approximate quantum chemical method derived from density functional theory (DFT) based on a second-order expansion of the DFT total energy around a reference density. In the present study we combine earlier extensions and improve them consistently with, first, an improved Coulomb interaction between atomic partial charges, and second, the complete third-order expansion of the DFT total energy. These modifications lead us to the next generation of the DFTB methodology called DFTB3, which substantially improves the description of charged systems containing elements C, H, N, O, and P, especially regarding hydrogen binding energies and proton affinities. As a result, DFTB3 is particularly applicable to biomolecular systems. Remaining challenges and possible solutions are also briefly discussed.

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

Quantum theory for the dynamic structure factor in correlated two-component systems in nonequilibrium: Application to x-ray scattering.

PubMed

Vorberger, J; Chapman, D A

2018-01-01

We present a quantum theory for the dynamic structure factors in nonequilibrium, correlated, two-component systems such as plasmas or warm dense matter. The polarization function, which is needed as the input for the calculation of the structure factors, is calculated in nonequilibrium based on a perturbation expansion in the interaction strength. To make our theory applicable for x-ray scattering, a generalized Chihara decomposition for the total electron structure factor in nonequilibrium is derived. Examples are given and the influence of correlations and exchange on the structure and the x-ray-scattering spectrum are discussed for a model nonequilibrium distribution, as often encountered during laser heating of materials, as well as for two-temperature systems.

Quantum theory for the dynamic structure factor in correlated two-component systems in nonequilibrium: Application to x-ray scattering

NASA Astrophysics Data System (ADS)

Vorberger, J.; Chapman, D. A.

2018-01-01

We present a quantum theory for the dynamic structure factors in nonequilibrium, correlated, two-component systems such as plasmas or warm dense matter. The polarization function, which is needed as the input for the calculation of the structure factors, is calculated in nonequilibrium based on a perturbation expansion in the interaction strength. To make our theory applicable for x-ray scattering, a generalized Chihara decomposition for the total electron structure factor in nonequilibrium is derived. Examples are given and the influence of correlations and exchange on the structure and the x-ray-scattering spectrum are discussed for a model nonequilibrium distribution, as often encountered during laser heating of materials, as well as for two-temperature systems.

MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids.

PubMed

Yu, Haoyu S; He, Xiao; Truhlar, Donald G

2016-03-08

Kohn-Sham density functional theory is widely used for applications of electronic structure theory in chemistry, materials science, and condensed-matter physics, but the accuracy depends on the quality of the exchange-correlation functional. Here, we present a new local exchange-correlation functional called MN15-L that predicts accurate results for a broad range of molecular and solid-state properties including main-group bond energies, transition metal bond energies, reaction barrier heights, noncovalent interactions, atomic excitation energies, ionization potentials, electron affinities, total atomic energies, hydrocarbon thermochemistry, and lattice constants of solids. The MN15-L functional has the same mathematical form as a previous meta-nonseparable gradient approximation exchange-correlation functional, MN12-L, but it is improved because we optimized it against a larger database, designated 2015A, and included smoothness restraints; the optimization has a much better representation of transition metals. The mean unsigned error on 422 chemical energies is 2.32 kcal/mol, which is the best among all tested functionals, with or without nonlocal exchange. The MN15-L functional also provides good results for test sets that are outside the training set. A key issue is that the functional is local (no nonlocal exchange or nonlocal correlation), which makes it relatively economical for treating large and complex systems and solids. Another key advantage is that medium-range correlation energy is built in so that one does not need to add damped dispersion by molecular mechanics in order to predict accurate noncovalent binding energies. We believe that the MN15-L functional should be useful for a wide variety of applications in chemistry, physics, materials science, and molecular biology.

Vehicle Sprung Mass Estimation for Rough Terrain

DTIC Science & Technology

2011-03-01

distributions are greater than zero. The multivariate polynomials are functions of the Legendre polynomials (Poularikas (1999...developed methods based on polynomial chaos theory and on the maximum likelihood approach to estimate the most likely value of the vehicle sprung...mass. The polynomial chaos estimator is compared to benchmark algorithms including recursive least squares, recursive total least squares, extended

Entanglement entropy between real and virtual particles in ϕ4 quantum field theory

NASA Astrophysics Data System (ADS)

Ardenghi, Juan Sebastián

2015-04-01

The aim of this work is to compute the entanglement entropy of real and virtual particles by rewriting the generating functional of ϕ4 theory as a mean value between states and observables defined through the correlation functions. Then the von Neumann definition of entropy can be applied to these quantum states and in particular, for the partial traces taken over the internal or external degrees of freedom. This procedure can be done for each order in the perturbation expansion showing that the entanglement entropy for real and virtual particles behaves as ln (m0). In particular, entanglement entropy is computed at first order for the correlation function of two external points showing that mutual information is identical to the external entropy and that conditional entropies are negative for all the domain of m0. In turn, from the definition of the quantum states, it is possible to obtain general relations between total traces between different quantum states of a ϕr theory. Finally, discussion about the possibility of taking partial traces over external degrees of freedom is considered, which implies the introduction of some observables that measure space-time points where an interaction occurs.

Analysis of Different Fragmentation Strategies on a Variety of Large Peptides: Implementation of a Low Level of Theory in Fragment-Based Methods Can Be a Crucial Factor.

PubMed

Saha, Arjun; Raghavachari, Krishnan

2015-05-12

We have investigated the performance of two classes of fragmentation methods developed in our group (Molecules-in-Molecules (MIM) and Many-Overlapping-Body (MOB) expansion), to reproduce the unfragmented MP2 energies on a test set composed of 10 small to large biomolecules. They have also been assessed to recover the relative energies of different motifs of the acetyl(ala)18NH2 system. Performance of different bond-cutting environments and the use of Hartree-Fock and different density functionals (as a low level of theory) in conjunction with the fragmentation strategies have been analyzed. Our investigation shows that while a low level of theory (for recovering long-range interactions) may not be necessary for small peptides, it provides a very effective strategy to accurately reproduce the total and relative energies of larger peptides such as the different motifs of the acetyl(ala)18NH2 system. Employing M06-2X as the low level of theory, the calculated mean total energy deviation (maximum deviation) in the total MP2 energies for the 10 molecules in the test set at MIM(d=3.5Å), MIM(η=9), and MOB(d=5Å) are 1.16 (2.31), 0.72 (1.87), and 0.43 (2.02) kcal/mol, respectively. The excellent performance suggests that such fragment-based methods should be of general use for the computation of accurate energies of large biomolecular systems.

Commodity aspirations in Easterlin's relative income theory of fertility.

PubMed

Ahlburg, D A

1984-01-01

This paper presents the preference ordering that underlies Easterlin's relative income theory of fertility. Commodity aspirations are a key component of the theory and the paper explores how the introduction of commodity aspirations into the utility function affects the consumption of commodities and bearing of children. The formation and empirical specification of commodity aspirations are also discussed. Commodity aspirations are formed by the material environment experienced during childhood and are primarily a function of parental income. Easterlin, Leibenstein and Ben-Porath argus that it is the parental consumption or standard of living that determines the child's testes or aspirations. It is the parents' spending on themseleves rather than total parental income that can be used as a proxy for the child's commodity aspirations. Bagozzi and Van Loo identify 4 significant contributions made by Easterlinhs theory of fertility. They cite his stress on potential income flow through time as being pertinent to household decision making; tastes being an explicit determinant of fertility; background charactersticis and norms as to standards of child care and family size affecting fertility indirectly through tastes rather than directly; and the fact that relative income has an effect on fertility in addition to the influence of the absolute level of income. The number of children demanded is a negative function of commodity aspirations, as is the utility of the family. Studies of the demand for commodities and children should include data on parental resources.

Pumping‐induced leakage in a bounded aquifer: An example of a scale‐invariant phenomenon

USGS Publications Warehouse

Butler, James J.; Tsou, Ming‐shu

2003-01-01

A new approach is presented for calculation of the volume of pumping‐induced leakage entering an aquifer as a function of time. This approach simplifies the total leakage calculation by extending analytical‐based methods developed for infinite systems to bounded aquifers of any size. The simplification is possible because of the relationship between drawdown and leakage in aquifers laterally bounded by impermeable formations. This relationship produces a scale‐invariant total leakage; i.e., the volume of leakage as a function of time does not change with the size of the aquifer or with the location of the pumping well. Two examples and image well theory are used to demonstrate and prove, respectively, the generality of this interesting phenomenon.

Vibrational analysis and quantum chemical calculations of 2,2‧-bipyridine Zinc(II) halide complexes

NASA Astrophysics Data System (ADS)

Ozel, Aysen E.; Kecel, Serda; Akyuz, Sevim

2007-05-01

In this study the molecular structure and vibrational spectra of Zn(2,2'-bipyridine)X 2 (X = Cl and Br) complexes were studied in their ground states by computational vibrational study and scaled quantum mechanical (SQM) analysis. The geometry optimization, vibrational wavenumber and intensity calculations of free and coordinated 2,2'-bipyridine were carried out with the Gaussian03 program package by using Hartree-Fock (HF) and Density Functional Theory (DFT) with B3LYP functional and 6-31G (d,p) basis set. The total energy distributions (TED) of the vibrational modes were calculated by using Scaled Quantum Mechanical (SQM) analysis. Fundamentals were characterised by their total energy distributions. Coordination sensitive modes of 2,2'-bipyridine were determined.

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

NASA Astrophysics Data System (ADS)

Polo, Victor; Kraka, Elfi; Cremer, Dieter

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

Theory of mind and its relation to schizotypy.

PubMed

Pickup, Graham J

2006-03-01

Frith (1992) suggested that many psychotic symptoms are associated with impaired theory of mind (ToM), the ability to represent the mental states of others. Langdon and Coltheart (1999) found an association in a nonclinical adult population between schizotypal traits and poorer ToM on a picture-sequencing task. The present study attempted to replicate and extend this finding using a ToM story task. A total of 62 nonclinical individuals completed a schizotypy questionnaire (the Oxford-Liverpool Inventory of Feelings and Experiences; O-LIFE) and a set of ToM stories. Matched "physical" control stories were administered to control for general reasoning ability. Executive function and current verbal IQ were assessed using the Cognitive Estimates Test and the Quick Test, respectively. Schizotypal traits analogous to positive symptoms of schizophrenia (UE scale of the O-LIFE) predicted poorer scores on the ToM task, but were unrelated to scores on physical stories. Individuals with high scores for total schizotypy on the O-LIFE did not differ in ToM from those with low total scores. There was no association between poorer ToM and schizotypal traits analogous to the "behavioural signs" of schizophrenia. Executive function and verbal IQ did not significantly predict story scores. Positive schizotypal traits in the normal population are associated with subtle impairments in ToM, independent of reasoning ability, executive function, or verbal IQ. A strong association between poor ToM and "behavioural signs" may only appear in studies of schizophrenic patients, and not in studies of nonclinical individuals. The findings are discussed in relation to Frith's (1992) cognitive neuropsychological model of schizophrenia.

Modeling the physisorption of graphene on metals

NASA Astrophysics Data System (ADS)

Tao, Jianmin; Tang, Hong; Patra, Abhirup; Bhattarai, Puskar; Perdew, John P.

2018-04-01

Many processes of technological and fundamental importance occur on surfaces. Adsorption is one of these phenomena that has received the most attention. However, it presents a great challenge to conventional density functional theory. Starting with the Lifshitz-Zaremba-Kohn second-order perturbation theory, here we develop a long-range van der Waals (vdW) correction for physisorption of graphene on metals. The model importantly includes quadrupole-surface interaction and screening effects. The results show that, when the vdW correction is combined with the Perdew-Burke-Enzerhof functional, it yields adsorption energies in good agreement with the random-phase approximation, significantly improving upon other vdW methods. We also find that, compared with the leading-order interaction, the higher-order quadrupole-surface correction accounts for about 25 % of the total vdW correction, suggesting the importance of the higher-order term.

Photon scattering cross sections of H2 and He measured with synchrotron radiation

NASA Technical Reports Server (NTRS)

Ice, G. E.

1977-01-01

Total (elastic + inelastic) differential photon scattering cross sections have been measured for H2 gas and He, using an X-ray beam. Absolute measured cross sections agree with theory within the probable errors. Relative cross sections (normalized to theory at large S) agree to better than one percent with theoretical values calculated from wave functions that include the effect of electron-electron Coulomb correlation, but the data deviate significantly from theoretical independent-particle (e.g., Hartree-Fock) results. The ratios of measured absolute He cross sections to those of H2, at any given S, also agree to better than one percent with theoretical He-to-H2 cross-section ratios computed from correlated wave functions. It appears that photon scattering constitutes a very promising tool for probing electron correlation in light atoms and molecules.

Stability of uncertain systems. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Blankenship, G. L.

1971-01-01

The asymptotic properties of feedback systems are discussed, containing uncertain parameters and subjected to stochastic perturbations. The approach is functional analytic in flavor and thereby avoids the use of Markov techniques and auxiliary Lyapunov functionals characteristic of the existing work in this area. The results are given for the probability distributions of the accessible signals in the system and are proved using the Prohorov theory of the convergence of measures. For general nonlinear systems, a result similar to the small loop-gain theorem of deterministic stability theory is given. Boundedness is a property of the induced distributions of the signals and not the usual notion of boundedness in norm. For the special class of feedback systems formed by the cascade of a white noise, a sector nonlinearity and convolution operator conditions are given to insure the total boundedness of the overall feedback system.

Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism

NASA Astrophysics Data System (ADS)

Alam, Aftab; Khan, Suffian N.; Smirnov, A. V.; Nicholson, D. M.; Johnson, Duane D.

2014-11-01

The Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an efficient site-centered, electronic-structure technique for addressing an assembly of N scatterers. Wave functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number Lmax=(l,mmax), while scattering matrices, which determine spectral properties, are truncated at Lt r=(l,mt r) where phase shifts δl >ltr are negligible. Historically, Lmax is set equal to Lt r, which is correct for large enough Lmax but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for Lmax>Lt r with δl >ltr set to zero [X.-G. Zhang and W. H. Butler, Phys. Rev. B 46, 7433 (1992), 10.1103/PhysRevB.46.7433]. We present a numerically efficient and accurate augmented-KKR Green's function formalism that solves the KKR equations by exact matrix inversion [R3 process with rank N (ltr+1 ) 2 ] and includes higher-L contributions via linear algebra [R2 process with rank N (lmax+1) 2 ]. The augmented-KKR approach yields properly normalized wave functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe, and L 1 0 CoPt and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus Lmax for a given Lt r.

Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism

DOE PAGES

Alam, Aftab; Khan, Suffian N.; Smirnov, A. V.; ...

2014-11-04

Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an ecient sitecentered, electronic-structure technique for addressing an assembly of N scatterers. Wave-functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number L max = (l,m) max, while scattering matrices, which determine spectral properties, are truncated at L tr = (l,m) tr where phase shifts δl>l tr are negligible. Historically, L max is set equal to L tr, which is correct for large enough L max but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for L maxmore » > L tr with δl>l tr set to zero [Zhang and Butler, Phys. Rev. B 46, 7433]. We present a numerically ecient and accurate augmented-KKR Green's function formalism that solves the KKR equations by exact matrix inversion [R 3 process with rank N(l tr + 1) 2] and includes higher-L contributions via linear algebra [R 2 process with rank N(l max +1) 2]. Augmented-KKR approach yields properly normalized wave-functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe and L1 0 CoPt, and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus L max for a given L tr.« less

Plato: A localised orbital based density functional theory code

NASA Astrophysics Data System (ADS)

Kenny, S. D.; Horsfield, A. P.

2009-12-01

The Plato package allows both orthogonal and non-orthogonal tight-binding as well as density functional theory (DFT) calculations to be performed within a single framework. The package also provides extensive tools for analysing the results of simulations as well as a number of tools for creating input files. The code is based upon the ideas first discussed in Sankey and Niklewski (1989) [1] with extensions to allow high-quality DFT calculations to be performed. DFT calculations can utilise either the local density approximation or the generalised gradient approximation. Basis sets from minimal basis through to ones containing multiple radial functions per angular momenta and polarisation functions can be used. Illustrations of how the package has been employed are given along with instructions for its utilisation. Program summaryProgram title: Plato Catalogue identifier: AEFC_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFC_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 219 974 No. of bytes in distributed program, including test data, etc.: 1 821 493 Distribution format: tar.gz Programming language: C/MPI and PERL Computer: Apple Macintosh, PC, Unix machines Operating system: Unix, Linux and Mac OS X Has the code been vectorised or parallelised?: Yes, up to 256 processors tested RAM: Up to 2 Gbytes per processor Classification: 7.3 External routines: LAPACK, BLAS and optionally ScaLAPACK, BLACS, PBLAS, FFTW Nature of problem: Density functional theory study of electronic structure and total energies of molecules, crystals and surfaces. Solution method: Localised orbital based density functional theory. Restrictions: Tight-binding and density functional theory only, no exact exchange. Unusual features: Both atom centred and uniform meshes available. Can deal with arbitrary angular momenta for orbitals, whilst still retaining Slater-Koster tables for accuracy. Running time: Test cases will run in a few minutes, large calculations may run for several days.

Efficient and accurate treatment of electron correlations with correlation matrix renormalization theory

DOE PAGES

Yao, Y. X.; Liu, J.; Liu, C.; ...

2015-08-28

We present an efficient method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to the evaluation of the expectation values of two particle operators in the many-electron Hamiltonian. The method is free of adjustable Coulomb parameters, and has no double counting issues in the calculation of total energy, and has the correct atomic limit. We demonstrate that the method describes well the bonding and dissociation behaviors of the hydrogen and nitrogen clusters, as well as the ammonia composed of hydrogen and nitrogen atoms. We alsomore » show that the method can satisfactorily tackle great challenging problems faced by the density functional theory recently discussed in the literature. The computational workload of our method is similar to the Hartree-Fock approach while the results are comparable to high-level quantum chemistry calculations.« less

Microscopic Phase-Space Exploration Modeling of ^{258}Fm Spontaneous Fission.

PubMed

Tanimura, Yusuke; Lacroix, Denis; Ayik, Sakir

2017-04-14

We show that the total kinetic energy (TKE) of nuclei after the spontaneous fission of ^{258}Fm can be well reproduced using simple assumptions on the quantum collective phase space explored by the nucleus after passing the fission barrier. Assuming energy conservation and phase-space exploration according to the stochastic mean-field approach, a set of initial densities is generated. Each density is then evolved in time using the nuclear time-dependent density-functional theory with pairing. This approach goes beyond the mean-field theory by allowing spontaneous symmetry breaking as well as a wider dynamical phase-space exploration leading to larger fluctuations in collective space. The total kinetic energy and mass distributions are calculated. New information on the fission process: fluctuations in scission time, strong correlation between TKE and collective deformation, as well as prescission particle emission, are obtained. We conclude that fluctuations of the TKE and mass are triggered by quantum fluctuations.

Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations.

PubMed

Ren, Xinguo; Tkatchenko, Alexandre; Rinke, Patrick; Scheffler, Matthias

2011-04-15

The random-phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange (EX) energy, represents the state-of-the-art exchange-correlation functional within density-functional theory. However, the standard RPA practice--evaluating both the EX and the RPA correlation energies using Kohn-Sham (KS) orbitals from local or semilocal exchange-correlation functionals--leads to a systematic underbinding of molecules and solids. Here we demonstrate that this behavior can be corrected by adding a "single excitation" contribution, so far not included in the standard RPA scheme. A similar improvement can also be achieved by replacing the non-self-consistent EX total energy by the corresponding self-consistent Hartree-Fock total energy, while retaining the RPA correlation energy evaluated using KS orbitals. Both schemes achieve chemical accuracy for a standard benchmark set of noncovalent intermolecular interactions.

JPRS Report, Science & Technology, Japan

DTIC Science & Technology

1990-08-08

gap is created. Many research accomplishments concerning such syn- Based on these requirements, the concept of totally new thesis technologies have...the targets have shifted to active functions, such as Although the theory on characteristics of quasicrystals the conversion of solar ray to electric...organisms, such as humans, there are intel- committee chairman for the report compilation, to dis- ligent materials, including the nerve cells (neurons

Why We Choose To Write the Way We Do in China.

ERIC Educational Resources Information Center

Shen, Di

The traditional theory of Chinese writing is that it is divorced from the language because as a non-alphabetic system, it cannot represent real speech. Chinese writing, however, is a functional linguistic system in its own right. Writing does not need to be totally dependent on speech, but can be related either to the phonological or the semantic…

Collision cross sections of N2 by H+ impact at keV energies within time-dependent density-functional theory

NASA Astrophysics Data System (ADS)

Yu, W.; Gao, C.-Z.; Zhang, Y.; Zhang, F. S.; Hutton, R.; Zou, Y.; Wei, B.

2018-03-01

We calculate electron capture and ionization cross sections of N2 impacted by the H+ projectile at keV energies. To this end, we employ the time-dependent density-functional theory coupled nonadiabatically to molecular dynamics. To avoid the explicit treatment of the complex density matrix in the calculation of cross sections, we propose an approximate method based on the assumption of constant ionization rate over the period of the projectile passing the absorbing boundary. Our results agree reasonably well with experimental data and semi-empirical results within the measurement uncertainties in the considered energy range. The discrepancies are mainly attributed to the inadequate description of exchange-correlation functional and the crude approximation for constant ionization rate. Although the present approach does not predict the experiments quantitatively for collision energies below 10 keV, it is still helpful to calculate total cross sections of ion-molecule collisions within a certain energy range.

Intrinsic point defects in β-In2S3 studied by means of hybrid density-functional theory

NASA Astrophysics Data System (ADS)

Ghorbani, Elaheh; Albe, Karsten

2018-03-01

We have employed first principles total energy calculations in the framework of density functional theory, with plane wave basis sets and screened exchange hybrid functionals to study the incorporation of intrinsic defects in bulk β-In2S3. The results are obtained for In-rich and S-rich experimental growth conditions. The charge transition level is discussed for all native defects, including VIn, VS, Ini, Si, SIn, and InS, and a comparison between the theoretically calculated charge transition levels and the available experimental findings is presented. The results imply that β-In2S3 shows n-type conductivity under both In-rich and S-rich growth conditions. The indium antiisite (InS), the indium interstitial (Ini), and the sulfur vacancy ( VS ' ) are found to be the leading sources of sample's n-type conductivity. When going from the In-rich to the S-rich condition, the conductivity of the material decreases; however, the type of conductivity remains unchanged.

Topology Trivialization and Large Deviations for the Minimum in the Simplest Random Optimization

NASA Astrophysics Data System (ADS)

Fyodorov, Yan V.; Le Doussal, Pierre

2014-01-01

Finding the global minimum of a cost function given by the sum of a quadratic and a linear form in N real variables over (N-1)-dimensional sphere is one of the simplest, yet paradigmatic problems in Optimization Theory known as the "trust region subproblem" or "constraint least square problem". When both terms in the cost function are random this amounts to studying the ground state energy of the simplest spherical spin glass in a random magnetic field. We first identify and study two distinct large-N scaling regimes in which the linear term (magnetic field) leads to a gradual topology trivialization, i.e. reduction in the total number {N}_{tot} of critical (stationary) points in the cost function landscape. In the first regime {N}_{tot} remains of the order N and the cost function (energy) has generically two almost degenerate minima with the Tracy-Widom (TW) statistics. In the second regime the number of critical points is of the order of unity with a finite probability for a single minimum. In that case the mean total number of extrema (minima and maxima) of the cost function is given by the Laplace transform of the TW density, and the distribution of the global minimum energy is expected to take a universal scaling form generalizing the TW law. Though the full form of that distribution is not yet known to us, one of its far tails can be inferred from the large deviation theory for the global minimum. In the rest of the paper we show how to use the replica method to obtain the probability density of the minimum energy in the large-deviation approximation by finding both the rate function and the leading pre-exponential factor.

Sum-rule corrections: a route to error cancellations in correlation matrix renormalisation theory

NASA Astrophysics Data System (ADS)

Liu, C.; Liu, J.; Yao, Y. X.; Wang, C. Z.; Ho, K. M.

2017-03-01

We recently proposed the correlation matrix renormalisation (CMR) theory to efficiently and accurately calculate ground state total energy of molecular systems, based on the Gutzwiller variational wavefunction (GWF) to treat the electronic correlation effects. To help reduce numerical complications and better adapt the CMR to infinite lattice systems, we need to further refine the way to minimise the error originated from the approximations in the theory. This conference proceeding reports our recent progress on this key issue, namely, we obtained a simple analytical functional form for the one-electron renormalisation factors, and introduced a novel sum-rule correction for a more accurate description of the intersite electron correlations. Benchmark calculations are performed on a set of molecules to show the reasonable accuracy of the method.

Scaling Deviations for Neutrino Reactions in Aysmptotically Free Field Theories

DOE R&D Accomplishments Database

Wilczek, F. A.; Zee, A.; Treiman, S. B.

1974-11-01

Several aspects of deep inelastic neutrino scattering are discussed in the framework of asymptotically free field theories. We first consider the growth behavior of the total cross sections at large energies. Because of the deviations from strict scaling which are characteristic of such theories the growth need not be linear. However, upper and lower bounds are established which rather closely bracket a linear growth. We next consider in more detail the expected pattern of scaling deviation for the structure functions and, correspondingly, for the differential cross sections. The analysis here is based on certain speculative assumptions. The focus is on qualitative effects of scaling breakdown as they may show up in the X and y distributions. The last section of the paper deals with deviations from the Callan-Gross relation.

Vibrational spectroscopy and DFT calculations of flavonoid derriobtusone A

NASA Astrophysics Data System (ADS)

Marques, A. N. L.; Mendes Filho, J.; Freire, P. T. C.; Santos, H. S.; Albuquerque, M. R. J. R.; Bandeira, P. N.; Leite, R. V.; Braz-Filho, R.; Gusmão, G. O. M.; Nogueira, C. E. S.; Teixeira, A. M. R.

2017-02-01

Flavonoids are secondary metabolites of plants which perform various functions. One subclass of flavonoid is auronol that can present immunostimulating activity. In this work Fourier-Transform Infrared with Attenuated Total Reflectance (FTIR-ATR) and Fourier-Transform Raman (FT-Raman) spectra of an auronol, derriobtusone A (C18H12O4), were obtained at room temperature. Theoretical calculations using Density Functional Theory (DFT) were performed in order to assign the normal modes and to interpret the spectra of the derriobtusone A molecule. The FTIR-ATR and FT-Raman spectra of the crystal, were recorded at room temperature in the regions 600 cm-1 to 4000 cm-1 and 40 cm-1 to 4000 cm-1, respectively. The normal modes of vibrations were obtained using Density Functional Theory with B3LYP functional and 6-31G+ (d,p) basis set. The calculated frequencies are in good agreement with those obtained experimentally. Detailed assignments of the normal modes present in both the Fourier-Transform infrared and the Fourier-Transform Raman spectra of the crystal are given.

Studying the varied shapes of gold clusters by an elegant optimization algorithm that hybridizes the density functional tight-binding theory and the density functional theory

NASA Astrophysics Data System (ADS)

Yen, Tsung-Wen; Lim, Thong-Leng; Yoon, Tiem-Leong; Lai, S. K.

2017-11-01

We combined a new parametrized density functional tight-binding (DFTB) theory (Fihey et al. 2015) with an unbiased modified basin hopping (MBH) optimization algorithm (Yen and Lai 2015) and applied it to calculate the lowest energy structures of Au clusters. From the calculated topologies and their conformational changes, we find that this DFTB/MBH method is a necessary procedure for a systematic study of the structural development of Au clusters but is somewhat insufficient for a quantitative study. As a result, we propose an extended hybridized algorithm. This improved algorithm proceeds in two steps. In the first step, the DFTB theory is employed to calculate the total energy of the cluster and this step (through running DFTB/MBH optimization for given Monte-Carlo steps) is meant to efficiently bring the Au cluster near to the region of the lowest energy minimum since the cluster as a whole has explicitly considered the interactions of valence electrons with ions, albeit semi-quantitatively. Then, in the second succeeding step, the energy-minimum searching process will continue with a skilledly replacement of the energy function calculated by the DFTB theory in the first step by one calculated in the full density functional theory (DFT). In these subsequent calculations, we couple the DFT energy also with the MBH strategy and proceed with the DFT/MBH optimization until the lowest energy value is found. We checked that this extended hybridized algorithm successfully predicts the twisted pyramidal structure for the Au40 cluster and correctly confirms also the linear shape of C8 which our previous DFTB/MBH method failed to do so. Perhaps more remarkable is the topological growth of Aun: it changes from a planar (n =3-11) → an oblate-like cage (n =12-15) → a hollow-shape cage (n =16-18) and finally a pyramidal-like cage (n =19, 20). These varied forms of the cluster's shapes are consistent with those reported in the literature.

Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations.

PubMed

Golze, Dorothea; Iannuzzi, Marcella; Hutter, Jürg

2017-05-09

A local resolution-of-the-identity (LRI) approach is introduced in combination with the Gaussian and plane waves (GPW) scheme to enable large-scale Kohn-Sham density functional theory calculations. In GPW, the computational bottleneck is typically the description of the total charge density on real-space grids. Introducing the LRI approximation, the linear scaling of the GPW approach with respect to system size is retained, while the prefactor for the grid operations is reduced. The density fitting is an O(N) scaling process implemented by approximating the atomic pair densities by an expansion in one-center fit functions. The computational cost for the grid-based operations becomes negligible in LRIGPW. The self-consistent field iteration is up to 30 times faster for periodic systems dependent on the symmetry of the simulation cell and on the density of grid points. However, due to the overhead introduced by the local density fitting, single point calculations and complete molecular dynamics steps, including the calculation of the forces, are effectively accelerated by up to a factor of ∼10. The accuracy of LRIGPW is assessed for different systems and properties, showing that total energies, reaction energies, intramolecular and intermolecular structure parameters are well reproduced. LRIGPW yields also high quality results for extended condensed phase systems such as liquid water, ice XV, and molecular crystals.

A Wigner Monte Carlo approach to density functional theory

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

Sellier, J.M., E-mail: jeanmichel.sellier@gmail.com; Dimov, I.

2014-08-01

In order to simulate quantum N-body systems, stationary and time-dependent density functional theories rely on the capacity of calculating the single-electron wave-functions of a system from which one obtains the total electron density (Kohn–Sham systems). In this paper, we introduce the use of the Wigner Monte Carlo method in ab-initio calculations. This approach allows time-dependent simulations of chemical systems in the presence of reflective and absorbing boundary conditions. It also enables an intuitive comprehension of chemical systems in terms of the Wigner formalism based on the concept of phase-space. Finally, being based on a Monte Carlo method, it scales verymore » well on parallel machines paving the way towards the time-dependent simulation of very complex molecules. A validation is performed by studying the electron distribution of three different systems, a Lithium atom, a Boron atom and a hydrogenic molecule. For the sake of simplicity, we start from initial conditions not too far from equilibrium and show that the systems reach a stationary regime, as expected (despite no restriction is imposed in the choice of the initial conditions). We also show a good agreement with the standard density functional theory for the hydrogenic molecule. These results demonstrate that the combination of the Wigner Monte Carlo method and Kohn–Sham systems provides a reliable computational tool which could, eventually, be applied to more sophisticated problems.« less

Edge reconstruction in armchair phosphorene nanoribbons revealed by discontinuous Galerkin density functional theory.

PubMed

Hu, Wei; Lin, Lin; Yang, Chao

2015-12-21

With the help of our recently developed massively parallel DGDFT (Discontinuous Galerkin Density Functional Theory) methodology, we perform large-scale Kohn-Sham density functional theory calculations on phosphorene nanoribbons with armchair edges (ACPNRs) containing a few thousands to ten thousand atoms. The use of DGDFT allows us to systematically achieve a conventional plane wave basis set type of accuracy, but with a much smaller number (about 15) of adaptive local basis (ALB) functions per atom for this system. The relatively small number of degrees of freedom required to represent the Kohn-Sham Hamiltonian, together with the use of the pole expansion the selected inversion (PEXSI) technique that circumvents the need to diagonalize the Hamiltonian, results in a highly efficient and scalable computational scheme for analyzing the electronic structures of ACPNRs as well as their dynamics. The total wall clock time for calculating the electronic structures of large-scale ACPNRs containing 1080-10,800 atoms is only 10-25 s per self-consistent field (SCF) iteration, with accuracy fully comparable to that obtained from conventional planewave DFT calculations. For the ACPNR system, we observe that the DGDFT methodology can scale to 5000-50,000 processors. We use DGDFT based ab initio molecular dynamics (AIMD) calculations to study the thermodynamic stability of ACPNRs. Our calculations reveal that a 2 × 1 edge reconstruction appears in ACPNRs at room temperature.

Eigenanalysis and Graph Theory Combined to Determine the Seasonal and Solar-Cycle Variations of Polar Magnetic Fields

NASA Astrophysics Data System (ADS)

Shore, R. M.; Freeman, M. P.; Gjerloev, J. W.

2017-12-01

We apply the meteorological analysis method of Empirical Orthogonal Functions (EOF) to ground magnetometer measurements, and subsequently use graph theory to classify the results. The EOF method is used to characterise and separate contributions to the variability of the Earth's external magnetic field (EMF) in the northern polar region. EOFs decompose the noisy EMF data into a small number of independent spatio-temporal basis functions, which collectively describe the majority of the magnetic field variance. We use these basis functions (computed monthly) to infill where data are missing, providing a self-consistent description of the EMF at 5-minute resolution spanning 1997-2009 (solar cycle 23). The EOF basis functions are calculated independently for each of the 144 months (i.e. 1997-2009) analysed. Since (by definition) the basis vectors are ranked by their contribution to the total variance, their rank will change from month to month. We use graph theory to find clusters of quantifiably-similar spatial basis functions, and thereby track similar patterns throughout the span of 144 months. We find that the discovered clusters can be associated with well-known individual Disturbance Polar (DP)-type equivalent current systems (e.g. DP2, DP1, DPY, NBZ), or with the motion of these systems. Via this method, we thus describe the varying behaviour of these current systems over solar cycle 23. We present their seasonal and solar cycle variations and examine the response of each current system to solar wind driving.

Affine theory of gravitation

NASA Astrophysics Data System (ADS)

Popławski, Nikodem

2014-01-01

We propose a theory of gravitation, in which the affine connection is the only dynamical variable describing the gravitational field. We construct a simple dynamical Lagrangian density that is entirely composed from the connection, via its curvature and torsion, and is a polynomial function of its derivatives. It is given by the contraction of the Ricci tensor with a tensor which is inverse to the symmetric, contracted square of the torsion tensor, . We vary the total action for the gravitational field and matter with respect to the affine connection, assuming that the matter fields couple to the connection only through . We derive the resulting field equations and show that they are identical with the Einstein equations of general relativity with a nonzero cosmological constant if the tensor is regarded as proportional to the metric tensor. The cosmological constant is simply a constant of proportionality between the two tensors, which together with and provides a natural system of units in gravitational physics. This theory therefore provides a physical construction of the metric as a polynomial function of the connection, and explains dark energy as an intrinsic property of spacetime.

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

Allendorf, M.D.; Arsenlis, A.; Bastasz, R.

Titanium nitride (TiN) films deposited by chemical vapor deposition (CVD) techniques are of interest for a wide range of commercial applications. In this report, the authors describe a mechanism that predicts Tin film growth rates from TiCl{sub 4}/NH{sub 3} mixtures as a function of process parameters, including inlet reactant concentrations, substrate temperatures, reactor pressures, and total gas flow rates. Model predictions were verified by comparison with the results of TiN deposition experiments in the literature and with measurements made in a new stagnation-flow reactor developed for the purpose of testing deposition mechanisms such as this. In addition, they describe abmore » initio calculations that predict thermodynamic properties for titanium-containing compounds. The results of calculations using Moeller-Plesset perturbation theory, density functional theory, and coupled cluster theory are encouraging and suggest that these methods can be used to estimate thermodynamic data that are essential for the development of CVD models involving transition-metal compounds. Finally, measurements of the adsorption and desorption kinetics of NH{sub 3} on TiN films using temperature-programmed desorption are described and their relevance to TiN CVD and mechanism development are discussed.« less

Shear-strain gradient induced polarization reversal in ferroelectric BaTiO3 thin films: A first-principles total-energy study

NASA Astrophysics Data System (ADS)

Li, Guannan; Huang, Xiaokun; Hu, Jingsan; Zhang, Weiyi

2017-04-01

Based on the first-principles total-energy calculation, we have studied the shear-strain gradient effect on the polarization reversal of ferroelectric BaTiO3 thin films. By calculating the energies of double-domain supercells for different electric polarization, shear-strain gradients, and domain-wall displacement, we extracted, in addition to the domain-wall energy, the polarization energy, elastic energy, and flexoelectric coefficient of a single domain. The constructed Landau-Devonshire phenomenological theory yields a critical shear-strain gradient of 9.091 ×107/m (or a curvature radius (R ) of 110 Å) for reversing the 180∘ domain at room temperature, which is on the same order of the experimentally estimated value of 3.333 ×107/m (R =300 Å ). In contrast to the commonly used linear response theory, the flexoelectric coefficient derived from fitting the total energy to a Landau-Devonshire energy functional does not depend on the specific pseudopotential. Thus, our method offers an alternative numerical approach to study the flexoelectric effect.

Finsler geometry of nonlinear elastic solids with internal structure

NASA Astrophysics Data System (ADS)

Clayton, J. D.

2017-02-01

Concepts from Finsler differential geometry are applied towards a theory of deformable continua with internal structure. The general theory accounts for finite deformation, nonlinear elasticity, and various kinds of structural features in a solid body. The general kinematic structure of the theory includes macroscopic and microscopic displacement fields-i.e., a multiscale representation-whereby the latter are represented mathematically by the director vector of pseudo-Finsler space, not necessarily of unit magnitude. A physically appropriate fundamental (metric) tensor is introduced, leading to affine and nonlinear connections. A deformation gradient tensor is defined via differentiation of the macroscopic motion field, and another metric indicative of strain in the body is a function of this gradient. A total energy functional of strain, referential microscopic coordinates, and horizontal covariant derivatives of the latter is introduced. Variational methods are applied to derive Euler-Lagrange equations and Neumann boundary conditions. The theory is shown to encompass existing continuum physics models such as micromorphic, micropolar, strain gradient, phase field, and conventional nonlinear elasticity models, and it can reduce to such models when certain assumptions on geometry, kinematics, and energy functionals are imposed. The theory is applied to analyze two physical problems in crystalline solids: shear localization/fracture in a two-dimensional body and cavitation in a spherical body. In these examples, a conformal or Weyl-type transformation of the fundamental tensor enables a description of dilatation associated, respectively, with cleavage surface roughness and nucleation of voids or vacancies. For the shear localization problem, the Finsler theory is able to accurately reproduce the surface energy of Griffith's fracture mechanics, and it predicts dilatation-induced toughening as observed in experiments on brittle crystals. For the cavitation problem, the Finsler theory is able to accurately reproduce the vacancy formation energy at a nanoscale resolution, and various solutions describe localized cavitation at the core of the body and/or distributed dilatation and softening associated with amorphization as observed in atomic simulations, with relative stability of solutions depending on the regularization length.

Fibrous filter efficiency and pressure drop in the viscous-inertial transition flow regime.

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

Sanchez, Andres L.; Brockmann, John E.; Dellinger, Jennifer Gwynne

2011-10-01

Fibrous filter pressure drop and aerosol collection efficiency were measured at low air pressures (0.2 to 0.8 atm) and high face velocities (5 to 20 meters per second) to give fiber Reynolds numbers in the viscous-inertial transition flow regime (1 to 16). In this regime, contemporary filtration theory based on Kuwabara's viscous flow through an ensemble of fibers under-predicts single fiber impaction by several orders of magnitude. Streamline curvature increases substantially as inertial forces become dominant. Dimensionless pressure drop measurements followed the viscous-inertial theory of Robinson and Franklin rather than Darcy's linear pressure-velocity relationship (1972). Sodium chloride and iron nano-agglomeratemore » test aerosols were used to evaluate the effects of particle density and shape factor. Total filter efficiency collapsed when plotted against the particle Stokes and fiber Reynolds numbers. Efficiencies were then fitted with an impactor type equation where the cutpoint Stokes number and a steepness parameter described data well in the sharply increasing portion of the curve (20% to 80% efficiency). The cutpoint Stokes number was a linearly decreasing function of fiber Reynolds number. Single fiber efficiencies were calculated from total filter efficiencies and compared to contemporary viscous flow impaction theory (Stechkina et al. 1969), and numerical simulations from the literature. Existing theories under-predicted measured single fiber efficiencies although the assumption of uniform flow conditions for each successive layer of fibers is questionable; the common exponential relationship between single fiber efficiency and total filter efficiency may not be appropriate in this regime.« less

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

Shulenburger, Luke; Baczewski, A. D.; Zhu, Z.

Sensitive dependence of the electronic structure on the number of layers in few-layer phosphorene raises a question about the true nature of the interlayer interaction in so-called van der Waals (vdW) solids . We performed quantum Monte Carlo calculations and found that the interlayer interaction in bulk black phosphorus and related few-layer phosphorene is associated with a significant charge redistribution that is incompatible with purely dispersive forces and not captured by density functional theory calculations with different vdW corrected functionals. Lastly, these findings confirm the necessity of more sophisticated treatment of nonlocal electron correlation in total energy calculations.

Competition between surface chemisorption and cage formation in Fe12O12 clusters

NASA Astrophysics Data System (ADS)

Gutsev, G. L.; Weatherford, C. A.; Jena, P.; Johnson, E.; Ramachandran, B. R.

2013-01-01

The electronic and geometrical structures of the clusters composed of 12 iron and 12 oxygen atoms are obtained using all-electron density functional theory. It is found that the states with geometrical structures corresponding to oxygen chemisorbed on the ground-state Fe12 cluster surface (Fe12O12) are close in total energy to the states whose geometrical configurations are hollow cages (FeO)12. The lowest total energy state is the ferrimagnetic triplet state of Fe12O12. A ferrimagnetic nonet state of (FeO)12 is only marginally higher in total energy. The clusters are rich in nearly degenerate isomers. Oxygen adsorption dramatically quenches the spin of Fe12 clusters.

Electronic and thermodynamic properties of layered Hf2Sfrom first-principles calculations

NASA Astrophysics Data System (ADS)

Nandadasa, Chandani; Yoon, Mina; Kim, Seong-Gon; Erwin, Steve; Kim, Sungho; Kim, Sung Wng; Lee, Kimoon

Theoretically we explored two stable phases of inorganic fullerene-like structure of the layered dihafnium sulfide (Hf2 S) . We investigated structural and electronic properties of the two phases of Hf2 S by using first-principles calculations. Our calculation identifies experimentally observed anti-NbS2 structure of Hf2 S . Our electronic calculation results indicate that the density of states of anti- NbS2 structure of Hf2 S at fermi level is less than that of the other phase of Hf2 S . To study the relative stability of different phases at finite temperature Helmholtz free energies of two phases are obtained using density functional theory and density functional perturbation theory. The free energy of the anti-NbS2 structure of Hf2 S always lies below the free energy of the other phase by confirming the most stable structure of Hf2 S . The phonon dispersion, phonon density of states including partial density of states and total density of states are obtained within density functional perturbation theory. Our calculated zero-pressure phonon dispersion curves confirm that the thermodynamic stability of Hf2 S structures. For further investigation of thermodynamic properties, the temperature dependency of thermal expansion, heat capacities at constant pressure and volume are evaluated within the quasiharmonic approximations (QHA).

Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering

DOE PAGES

White, Alec F.; Epifanovsky, Evgeny; McCurdy, C. William; ...

2017-06-21

The method of complex basis functions is applied to molecular resonances at correlated levels of theory. Møller-Plesset perturbation theory at second order and equation-of-motion electron attachment coupled-cluster singles and doubles (EOM-EA-CCSD) methods based on a non-Hermitian self-consistent-field reference are used to compute accurate Siegert energies for shape resonances in small molecules including N 2 - , CO - , CO 2 - , and CH 2 O - . Analytic continuation of complex θ-trajectories is used to compute Siegert energies, and the θ-trajectories of energy differences are found to yield more consistent results than those of total energies.more » Furthermore, the ability of such methods to accurately compute complex potential energy surfaces is investigated, and the possibility of using EOM-EA-CCSD for Feshbach resonances is explored in the context of e-helium scattering.« less

Information Processing Capacity of Dynamical Systems

NASA Astrophysics Data System (ADS)

Dambre, Joni; Verstraeten, David; Schrauwen, Benjamin; Massar, Serge

2012-07-01

Many dynamical systems, both natural and artificial, are stimulated by time dependent external signals, somehow processing the information contained therein. We demonstrate how to quantify the different modes in which information can be processed by such systems and combine them to define the computational capacity of a dynamical system. This is bounded by the number of linearly independent state variables of the dynamical system, equaling it if the system obeys the fading memory condition. It can be interpreted as the total number of linearly independent functions of its stimuli the system can compute. Our theory combines concepts from machine learning (reservoir computing), system modeling, stochastic processes, and functional analysis. We illustrate our theory by numerical simulations for the logistic map, a recurrent neural network, and a two-dimensional reaction diffusion system, uncovering universal trade-offs between the non-linearity of the computation and the system's short-term memory.

On the performance of infrared sensors in earth observations

NASA Technical Reports Server (NTRS)

Johnson, L. F.

1972-01-01

The performance of infrared sensing systems is dependent upon the radiative properties of targets in addition to constraints imposed by system components. The unclassified state-of-the-art of infrared system performance figures is reviewed to indicate the relevance to system performance of target radiative properties. A theory of rough surface scattering is developed which allows the formulation of the reflective characteristics of extended targets. The thermal radiation emission from extended targets is formulated on the basis of internal radiation characteristics of natural materials and the transmissive scattering effects at the surface. Finally, the total radiative characteristics may be expressed as functions of material properties and incident and received directions, although the expressions are extremely complex functions and do not account for the effects of shadowing or multiple scattering. It is believed that the theory may be extended to include these effects and to incorporate the local radii of curvature of the surface.

An analytic method to account for drag in the Vinti Satellite theory

NASA Technical Reports Server (NTRS)

Watson, J. S.; Mistretta, G. D.; Bonavito, N. L.

1974-01-01

To retain separability in the Vinti theory of earth satellite motion when a nonconservative force such as air drag is considered, a set of variational equations for the orbital elements are introduced, and expressed as functions of the transverse, radial, and normal components of the nonconservative forces acting on the system. In this approach, the Hamiltonian is preserved in form, and remains the total energy, but the initial or boundary conditions and hence the Jacobi constants of the motion advance with time through the variational equations. In particular, the atmospheric density profile is written as a fitted exponential function of the eccentric anomaly, which adheres to tabular data at all altitudes and simultaneously reduced the variational equations to indefinite integrals with closed form evaluations. The values of the limits for any arbitrary time interval are obtained from the Vinti program.

Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering

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

White, Alec F.; Epifanovsky, Evgeny; McCurdy, C. William

The method of complex basis functions is applied to molecular resonances at correlated levels of theory. Møller-Plesset perturbation theory at second order and equation-of-motion electron attachment coupled-cluster singles and doubles (EOM-EA-CCSD) methods based on a non-Hermitian self-consistent-field reference are used to compute accurate Siegert energies for shape resonances in small molecules including N 2 - , CO - , CO 2 - , and CH 2 O - . Analytic continuation of complex θ-trajectories is used to compute Siegert energies, and the θ-trajectories of energy differences are found to yield more consistent results than those of total energies.more » Furthermore, the ability of such methods to accurately compute complex potential energy surfaces is investigated, and the possibility of using EOM-EA-CCSD for Feshbach resonances is explored in the context of e-helium scattering.« less

Information Processing Capacity of Dynamical Systems

PubMed Central

Dambre, Joni; Verstraeten, David; Schrauwen, Benjamin; Massar, Serge

2012-01-01

Many dynamical systems, both natural and artificial, are stimulated by time dependent external signals, somehow processing the information contained therein. We demonstrate how to quantify the different modes in which information can be processed by such systems and combine them to define the computational capacity of a dynamical system. This is bounded by the number of linearly independent state variables of the dynamical system, equaling it if the system obeys the fading memory condition. It can be interpreted as the total number of linearly independent functions of its stimuli the system can compute. Our theory combines concepts from machine learning (reservoir computing), system modeling, stochastic processes, and functional analysis. We illustrate our theory by numerical simulations for the logistic map, a recurrent neural network, and a two-dimensional reaction diffusion system, uncovering universal trade-offs between the non-linearity of the computation and the system's short-term memory. PMID:22816038

Natural bond orbital analysis, electronic structure, non-linear properties and vibrational spectral analysis of L-histidinium bromide monohydrate: a density functional theory.

PubMed

Sajan, D; Joseph, Lynnette; Vijayan, N; Karabacak, M

2011-10-15

The spectroscopic properties of the crystallized nonlinear optical molecule L-histidinium bromide monohydrate (abbreviated as L-HBr-mh) have been recorded and analyzed by FT-IR, FT-Raman and UV techniques. The equilibrium geometry, vibrational wavenumbers and the first order hyperpolarizability of the crystal were calculated with the help of density functional theory computations. The optimized geometric bond lengths and bond angles obtained by using DFT (B3LYP/6-311++G(d,p)) show good agreement with the experimental data. The complete assignments of fundamental vibrations were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The natural bond orbital (NBO) analysis confirms the occurrence of strong intra and intermolecular N-H⋯O hydrogen bonding. Copyright © 2011 Elsevier B.V. All rights reserved.

How Do Alternative Ways of Responding Influence 3- and 4-Year-Olds' Performance on Tests of Executive Function and Theory of Mind?

ERIC Educational Resources Information Center

Carroll, Daniel J.; Riggs, Kevin J.; Apperly, Ian A.; Graham, Kate; Geoghegan, Ceara

2012-01-01

A total of 69 preschool children were tested on measures of false belief understanding (the Unexpected Transfer task), inhibitory control (the Grass/Snow task), and strategic reasoning (the Windows task). For each task, children indicated their response either by pointing with their index finger or by using a nonstandard response mode (pointing…

A Unifying Theory of Biological Function.

PubMed

van Hateren, J H

2017-01-01

A new theory that naturalizes biological function is explained and compared with earlier etiological and causal role theories. Etiological (or selected effects) theories explain functions from how they are caused over their evolutionary history. Causal role theories analyze how functional mechanisms serve the current capacities of their containing system. The new proposal unifies the key notions of both kinds of theories, but goes beyond them by explaining how functions in an organism can exist as factors with autonomous causal efficacy. The goal-directedness and normativity of functions exist in this strict sense as well. The theory depends on an internal physiological or neural process that mimics an organism's fitness, and modulates the organism's variability accordingly. The structure of the internal process can be subdivided into subprocesses that monitor specific functions in an organism. The theory matches well with each intuition on a previously published list of intuited ideas about biological functions, including intuitions that have posed difficulties for other theories.

Loudness of steady sounds - A new theory

NASA Technical Reports Server (NTRS)

Howes, W. L.

1979-01-01

A new mathematical theory for calculating the loudness of steady sounds from power summation and frequency interaction, based on psychoacoustic and physiological information, assuems that loudness is a subjective measure of the electrical energy transmitted along the auditory nerve to the central nervous system. The auditory system consists of the mechanical part modeled by a bandpass filter with a transfer function dependent on the sound pressure, and the electrical part where the signal is transformed into a half-wave reproduction represented by the electrical power in impulsive discharges transmitted along neurons comprising the auditory nerve. In the electrical part the neurons are distributed among artificial parallel channels with frequency bandwidths equal to 'critical bandwidths for loudness', within which loudness is constant for constant sound pressure. The total energy transmitted to the central nervous system is the sum of the energy transmitted in all channels, and the loudness is proportional to the square root of the total filtered sound energy distributed over all channels. The theory explains many psychoacoustic phenomena such as audible beats resulting from closely spaced tones, interaction of sound stimuli which affect the same neurons affecting loudness, and of individually subliminal sounds becoming audible if they lie within the same critical band.

Computing decay rates for new physics theories with FEYNRULES and MADGRAPH 5_AMC@NLO

NASA Astrophysics Data System (ADS)

Alwall, Johan; Duhr, Claude; Fuks, Benjamin; Mattelaer, Olivier; Öztürk, Deniz Gizem; Shen, Chia-Hsien

2015-12-01

We present new features of the FEYNRULES and MADGRAPH 5_AMC@NLO programs for the automatic computation of decay widths that consistently include channels of arbitrary final-state multiplicity. The implementations are generic enough so that they can be used in the framework of any quantum field theory, possibly including higher-dimensional operators. We extend at the same time the conventions of the Universal FEYNRULES Output (or UFO) format to include decay tables and information on the total widths. We finally provide a set of representative examples of the usage of the new functions of the different codes in the framework of the Standard Model, the Higgs Effective Field Theory, the Strongly Interacting Light Higgs model and the Minimal Supersymmetric Standard Model and compare the results to available literature and programs for validation purposes.

Sum-rule corrections: A route to error cancellations in correlation matrix renormalisation theory

DOE PAGES

Liu, C.; Liu, J.; Yao, Y. X.; ...

2017-01-16

Here, we recently proposed the correlation matrix renormalisation (CMR) theory to efficiently and accurately calculate ground state total energy of molecular systems, based on the Gutzwiller variational wavefunction (GWF) to treat the electronic correlation effects. To help reduce numerical complications and better adapt the CMR to infinite lattice systems, we need to further refine the way to minimise the error originated from the approximations in the theory. This conference proceeding reports our recent progress on this key issue, namely, we obtained a simple analytical functional form for the one-electron renormalisation factors, and introduced a novel sum-rule correction for a moremore » accurate description of the intersite electron correlations. Benchmark calculations are performed on a set of molecules to show the reasonable accuracy of the method.« less

Sum-rule corrections: A route to error cancellations in correlation matrix renormalisation theory

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

Liu, C.; Liu, J.; Yao, Y. X.

Here, we recently proposed the correlation matrix renormalisation (CMR) theory to efficiently and accurately calculate ground state total energy of molecular systems, based on the Gutzwiller variational wavefunction (GWF) to treat the electronic correlation effects. To help reduce numerical complications and better adapt the CMR to infinite lattice systems, we need to further refine the way to minimise the error originated from the approximations in the theory. This conference proceeding reports our recent progress on this key issue, namely, we obtained a simple analytical functional form for the one-electron renormalisation factors, and introduced a novel sum-rule correction for a moremore » accurate description of the intersite electron correlations. Benchmark calculations are performed on a set of molecules to show the reasonable accuracy of the method.« less

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

Bellomo, Nicola; Bellini, Emilio; Hu, Bin

Cosmological observables show a dependence with the neutrino mass, which is partially degenerate with parameters of extended models of gravity. We study and explore this degeneracy in Horndeski generalized scalar-tensor theories of gravity. Using forecasted cosmic microwave background and galaxy power spectrum datasets, we find that a single parameter in the linear regime of the effective theory dominates the correlation with the total neutrino mass. For any given mass, a particular value of this parameter approximately cancels the power suppression due to the neutrino mass at a given redshift. The extent of the cancellation of this degeneracy depends on themore » cosmological large-scale structure data used at different redshifts. We constrain the parameters and functions of the effective gravity theory and determine the influence of gravity on the determination of the neutrino mass from present and future surveys.« less

Intermolecular symmetry-adapted perturbation theory study of large organic complexes.

PubMed

Heßelmann, Andreas; Korona, Tatiana

2014-09-07

Binding energies for the complexes of the S12L database by Grimme [Chem. Eur. J. 18, 9955 (2012)] were calculated using intermolecular symmetry-adapted perturbation theory combined with a density-functional theory description of the interacting molecules. The individual interaction energy decompositions revealed no particular change in the stabilisation pattern as compared to smaller dimer systems at equilibrium structures. This demonstrates that, to some extent, the qualitative description of the interaction of small dimer systems may be extrapolated to larger systems, a method that is widely used in force-fields in which the total interaction energy is decomposed into atom-atom contributions. A comparison of the binding energies with accurate experimental reference values from Grimme, the latter including thermodynamic corrections from semiempirical calculations, has shown a fairly good agreement to within the error range of the reference binding energies.

The neutron-gamma Feynman variance to mean approach: Gamma detection and total neutron-gamma detection (theory and practice)

NASA Astrophysics Data System (ADS)

Chernikova, Dina; Axell, Kåre; Avdic, Senada; Pázsit, Imre; Nordlund, Anders; Allard, Stefan

2015-05-01

Two versions of the neutron-gamma variance to mean (Feynman-alpha method or Feynman-Y function) formula for either gamma detection only or total neutron-gamma detection, respectively, are derived and compared in this paper. The new formulas have particular importance for detectors of either gamma photons or detectors sensitive to both neutron and gamma radiation. If applied to a plastic or liquid scintillation detector, the total neutron-gamma detection Feynman-Y expression corresponds to a situation where no discrimination is made between neutrons and gamma particles. The gamma variance to mean formulas are useful when a detector of only gamma radiation is used or when working with a combined neutron-gamma detector at high count rates. The theoretical derivation is based on the Chapman-Kolmogorov equation with the inclusion of general reactions and corresponding intensities for neutrons and gammas, but with the inclusion of prompt reactions only. A one energy group approximation is considered. The comparison of the two different theories is made by using reaction intensities obtained in MCNPX simulations with a simplified geometry for two scintillation detectors and a 252Cf-source. In addition, the variance to mean ratios, neutron, gamma and total neutron-gamma are evaluated experimentally for a weak 252Cf neutron-gamma source, a 137Cs random gamma source and a 22Na correlated gamma source. Due to the focus being on the possibility of using neutron-gamma variance to mean theories for both reactor and safeguards applications, we limited the present study to the general analytical expressions for Feynman-alpha formulas.

An item response theory analysis of the Executive Interview and development of the EXIT8: A Project FRONTIER Study.

PubMed

Jahn, Danielle R; Dressel, Jeffrey A; Gavett, Brandon E; O'Bryant, Sid E

2015-01-01

The Executive Interview (EXIT25) is an effective measure of executive dysfunction, but may be inefficient due to the time it takes to complete 25 interview-based items. The current study aimed to examine psychometric properties of the EXIT25, with a specific focus on determining whether a briefer version of the measure could comprehensively assess executive dysfunction. The current study applied a graded response model (a type of item response theory model for polytomous categorical data) to identify items that were most closely related to the underlying construct of executive functioning and best discriminated between varying levels of executive functioning. Participants were 660 adults ages 40 to 96 years living in West Texas, who were recruited through an ongoing epidemiological study of rural health and aging, called Project FRONTIER. The EXIT25 was the primary measure examined. Participants also completed the Trail Making Test and Controlled Oral Word Association Test, among other measures, to examine the convergent validity of a brief form of the EXIT25. Eight items were identified that provided the majority of the information about the underlying construct of executive functioning; total scores on these items were associated with total scores on other measures of executive functioning and were able to differentiate between cognitively healthy, mildly cognitively impaired, and demented participants. In addition, cutoff scores were recommended based on sensitivity and specificity of scores. A brief, eight-item version of the EXIT25 may be an effective and efficient screening for executive dysfunction among older adults.

Three-dimensional infinite order sudden quantum theory for indirect photodissociation processes. Application to the photofragment yield spectrum of NOCl in the region of the T1(13A″) ←S0(11A') transition. Fragment rotational distributions and thermal averages

NASA Astrophysics Data System (ADS)

Grinberg, Horacio; Freed, Karl F.; Williams, Carl J.

1997-08-01

The analytical infinite order sudden (IOS) quantum theory of triatomic photodissociation, developed in paper I, is applied to study the indirect photodissociation of NOCl through a real or virtual intermediate state. The theory uses the IOS approximation for the dynamics in the final dissociative channels and an Airy function approximation for the continuum functions. The transition is taken as polarized in the plane of the molecule; symmetric top wave functions are used for both the initial and intermediate bound states; and simple semiempirical model potentials are employed for each state. The theory provides analytical expressions for the photofragment yield spectrum for producing particular final fragment ro-vibrational states as a function of the photon excitation energy. Computations are made of the photofragment excitation spectrum of NOCl in the region of the T1(13A″)←S0(11A') transition for producing the NO fragment in the vibrational states nNO=0, 1, and 2. The computed spectra for the unexcited nNO==0 and excited nNO=2 states are in reasonable agreement with experiment. However, some discrepancies are observed for the singly excited nNO=1 vibrational state, indicating deficiencies in the semiempirical potential energy surface. Computations for two different orientations of the in-plane transition dipole moment produce very similar excitation spectra. Calculations of fragment rotational distributions are performed for high values of the total angular momentum J, a feature that would be very difficult to perform with close-coupled methods. Computations are also made of the thermally averaged rotational energy distributions to simulate the conditions in actual supersonic jet experiments.

C+/H2 gas in star-forming clouds and galaxies

NASA Astrophysics Data System (ADS)

Nordon, Raanan; Sternberg, Amiel

2016-11-01

We present analytic theory for the total column density of singly ionized carbon (C+) in the optically thick photon dominated regions (PDRs) of far-UV irradiated (star-forming) molecular clouds. We derive a simple formula for the C+ column as a function of the cloud (hydrogen) density, the far-UV field intensity, and metallicity, encompassing the wide range of galaxy conditions. When assuming the typical relation between UV and density in the cold neutral medium, the C+ column becomes a function of the metallicity alone. We verify our analysis with detailed numerical PDR models. For optically thick gas, most of the C+ column is mixed with hydrogen that is primarily molecular (H2), and this `C+/H2' gas layer accounts for almost all of the `CO-dark' molecular gas in PDRs. The C+/H2 column density is limited by dust shielding and is inversely proportional to the metallicity down to ˜0.1 solar. At lower metallicities, H2 line blocking dominates and the C+/H2 column saturates. Applying our theory to CO surveys in low-redshift spirals, we estimate the fraction of C+/H2 gas out of the total molecular gas to be typically ˜0.4. At redshifts 1 < z < 3 in massive disc galaxies the C+/H2 gas represents a very small fraction of the total molecular gas (≲ 0.16). This small fraction at high redshifts is due to the high gas surface densities when compared to local galaxies.

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

PubMed

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

2015-08-11

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

Interactions in higher-spin gravity: a holographic perspective

NASA Astrophysics Data System (ADS)

Sleight, Charlotte

2017-09-01

This review is an elaboration of recent results on the holographic re-construction of metric-like interactions in higher-spin gauge theories on anti-de Sitter space (AdS), employing their conjectured duality with free conformal field theories (CFTs). After reviewing the general approach and establishing the necessary intermediate results, we extract explicit expressions for the complete cubic action on AdSd+1 and the quartic self-interaction of the scalar on AdS4 for the type A minimal bosonic higher-spin theory from the three- and four- point correlation functions of single-trace operators in the free scalar O(N) vector model. For this purpose tools were developed to evaluate tree-level three-point Witten diagrams involving totally symmetric fields of arbitrary integer spin and mass, and the conformal partial wave expansions of their tree-level four-point Witten diagrams. We also discuss the implications of the holographic duality on the locality properties of interactions in higher-spin gauge theories.

Sinning against nature: the theory of background conditions

PubMed Central

Blackford, R

2006-01-01

Debates about the moral and political acceptability of particular sexual practices and new technologies often include appeals to a supposed imperative to follow nature. If nature is understood as the totality of all phenomena or as those things that are not artificial, there is little prospect of developing a successful argument to impugn interference with it or sinning against it. At the same time, there are serious difficulties with approaches that seek to identify "proper" human functioning. An alternative approach is to understand interference with nature as acting in a manner that threatens basic background conditions to human choice. Arguably, the theory of background conditions helps explain much of the hostility to practices and technologies that allegedly sin against nature. The theory does not, however, entail that appeals to nature are relevant or rational. Such appeals should be subjected to sceptical scrutiny. Indeed, the theory suggests that arguments against practices and technologies that can be seen as contrary to nature sometimes exercise a psychological attraction that is disproportional to their actual cogency. PMID:17074819

Education Based on Theory of Planned Behavior over Sexual Function of Women with Breast Cancer in Iran.

PubMed

Jalambadani, Zeinab; Garmaroudi, Gholamreza; Tavousi, Mahmood

2018-01-01

Sexual function in patients with breast cancer, especially in younger patients, is an important issue from clinical and psychosocial perspectives. Theory of planned behavior (TPB) is one of the important theories that explain the main process of adopting healthy behaviors. This study investigated the effect of education based on TPB on sexual function of women with breast cancer in Mashhad, Iran. In this quasi-experimental study, 120 women (60 women in education group, 60 women in control group) visiting Razavi Hospital of Mashhad city were studied, selected by using the random method in 2016. The data collection tool was a questionnaire which was completed during the interview. The validity and reliability of this questionnaire were determined through the face and content validity and through Cronbach's alpha and test-retest, respectively. Data were analyzed using statistical SPSS 22 software. Using linear regression analysis, it was determined that attitudes, subjective norm, and perceived behavioral control (PBC) predict 0.85 overall of the total variance of sexual function intention, which among these variables, the effect of the subjective norm was more than the other ones ( P < 0.05). After educational intervention, the average rates of knowledge, attitude, PBC, and intention of sexual function in sex education group were significantly increased ( P < 0.05); these changes were not meaningful in the control group. There was no statistically significant difference in subjective norm between the two groups after intervention. The results of this research suggest that TPB can be used in sex education interventions and have relevant results.

Size-dependent error of the density functional theory ionization potential in vacuum and solution

DOE PAGES

Sosa Vazquez, Xochitl A.; Isborn, Christine M.

2015-12-22

Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potentialmore » for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. As a result, in vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.« less

Size-dependent error of the density functional theory ionization potential in vacuum and solution

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

Sosa Vazquez, Xochitl A.; Isborn, Christine M., E-mail: cisborn@ucmerced.edu

2015-12-28

Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potentialmore » for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. In vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.« less

Research on theoretical optimization and experimental verification of minimum resistance hull form based on Rankine source method

NASA Astrophysics Data System (ADS)

Zhang, Bao-Ji; Zhang, Zhu-Xin

2015-09-01

To obtain low resistance and high efficiency energy-saving ship, minimum total resistance hull form design method is studied based on potential flow theory of wave-making resistance and considering the effects of tail viscous separation. With the sum of wave resistance and viscous resistance as objective functions and the parameters of B-Spline function as design variables, mathematical models are built using Nonlinear Programming Method (NLP) ensuring the basic limit of displacement and considering rear viscous separation. We develop ship lines optimization procedures with intellectual property rights. Series60 is used as parent ship in optimization design to obtain improved ship (Series60-1) theoretically. Then drag tests for the improved ship (Series60-1) is made to get the actual minimum total resistance hull form.

Woman experiencing gynecologic surgery: coping with the changes imposed by surgery 1

PubMed Central

Silva, Carolina de Mendonça Coutinho e; Vargens, Octavio Muniz da Costa

2016-01-01

ABSTRACT Objectives: to describe the feelings and perceptions resulting from gynecologic surgery by women and analyze how they experience the changes caused by the surgery. Method: a qualitative, descriptive and exploratory study, which had Symbolic Interactionism and Grounded Theory as its theoretical framework. Participants of the study: 13 women submitted to surgery: Total Abdominal Hysterectomy, Total Abdominal Hysterectomy with bilateral Adnexectomy, Wertheim-Meigs surgery, Oophorectomy, Salpingectomy, Mastectomy, Quadrantectomy and Tracheloplasty. Individual interviews were conducted, recorded and analyzed according to the comparative analysis technique of the Grounded Theory. Results: from the data two categories emerged - Perceiving a different body and feeling as a different person and; building the meaning of mutilation. The changes experienced make women build new meanings and change the perception of themselves and their social environment. From the interaction with their inner self, occurred a reflection on relationships, the difference in their body and themselves, the functions it performs and the harm caused by the surgery. Conclusions: the participants felt like different women; the mutilation developed in concrete feelings, due the loss of the organ, and in abstract, linked to the impact of social identity and female functionality. The importance of the nurse establishing a multidimensional care, to identify the needs that go beyond the biological body is perceived. PMID:27579935

Operational resource theory of total quantum coherence

NASA Astrophysics Data System (ADS)

Yang, Si-ren; Yu, Chang-shui

2018-01-01

Quantum coherence is an essential feature of quantum mechanics and is an important physical resource in quantum information. Recently, the resource theory of quantum coherence has been established parallel with that of entanglement. In the resource theory, a resource can be well defined if given three ingredients: the free states, the resource, the (restricted) free operations. In this paper, we study the resource theory of coherence in a different light, that is, we consider the total coherence defined by the basis-free coherence maximized among all potential basis. We define the distillable total coherence and the total coherence cost and in both the asymptotic regime and the single-copy regime show the reversible transformation between a state with certain total coherence and the state with the unit reference total coherence. Extensively, we demonstrate that the total coherence can also be completely converted to the total correlation with the equal amount by the free operations. We also provide the alternative understanding of the total coherence, respectively, based on the entanglement and the total correlation in a different way.

[Development of the theoretical framework and the item pool of the peri-operative recovery scale for integrative medicine].

PubMed

Su, Bi-ying; Liu, Shao-nan; Li, Xiao-yan

2011-11-01

To study the train of thoughts and procedures for developing the theoretical framework and the item pool of the peri-operative recovery scale for integrative medicine, thus making preparation for the development of this scale and psychometric testing. Under the guidance for Chinese medicine theories and the guidance for developing psychometric scale, the theoretical framework and the item pool of the scale were initially laid out by literature retrieval, and expert consultation, etc. The scale covered the domains of physical function, mental function, activity function, pain, and general assessment. Besides, social function is involved, which is suitable for pre-operative testing and long-term therapeutic efficacy testing after discharge from hospital. Each domain should cover correlated Zang-Fu organs, qi, blood, and the patient-reported outcomes. Totally 122 items were initially covered in the item pool according to theoretical framework of the scale. The peri-operative recovery scale of integrative medicine was the embodiment of the combination of Chinese medicine theories and patient-reported outcome concepts. The scale could reasonably assess the peri-operative recovery outcomes of patients treated by integrative medicine.

Neural network approach to quantum-chemistry data: accurate prediction of density functional theory energies.

PubMed

Balabin, Roman M; Lomakina, Ekaterina I

2009-08-21

Artificial neural network (ANN) approach has been applied to estimate the density functional theory (DFT) energy with large basis set using lower-level energy values and molecular descriptors. A total of 208 different molecules were used for the ANN training, cross validation, and testing by applying BLYP, B3LYP, and BMK density functionals. Hartree-Fock results were reported for comparison. Furthermore, constitutional molecular descriptor (CD) and quantum-chemical molecular descriptor (QD) were used for building the calibration model. The neural network structure optimization, leading to four to five hidden neurons, was also carried out. The usage of several low-level energy values was found to greatly reduce the prediction error. An expected error, mean absolute deviation, for ANN approximation to DFT energies was 0.6+/-0.2 kcal mol(-1). In addition, the comparison of the different density functionals with the basis sets and the comparison of multiple linear regression results were also provided. The CDs were found to overcome limitation of the QD. Furthermore, the effective ANN model for DFT/6-311G(3df,3pd) and DFT/6-311G(2df,2pd) energy estimation was developed, and the benchmark results were provided.

[Functional targets of Chinese herbal medicine].

PubMed

Xiao, Bin; Wang, Yun

2010-12-01

In order to elucidate the mechanisms of Chinese herbal medicine, much work has been done based on chemical constituent-target in the molecular system. It cannot comply with the holistic efficacy of Chinese herbal medicine. Thus, the authors of this paper proposed to study the functional target adopted from Western medicine. The data of Chinese herbal function were collected from 2005 edition of The People's Republic of China Pharmacopoeia. A total of 135 functional targets were found, and a network about functional target and mode of action was built. The authors also explored the applications of functional target and the network combined with Sijunzi Decoction and Mahuang Decoction. The results, reflecting the feature of Chinese herbal medicine, will not only be helpful to elucidate the holistic mechanisms of Chinese herbal medicine, but also beneficial to studying the theory of Chinese formulas and developing new formulas.

Density functional Gaussian-type-orbital approach to theoretical study of nitric oxide dimers

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

Jursic, B.S.; Zdravkovski, Z.

Structure and total energies of the cis NO dimer, the trans NO dimer, and the NO monomer were calculated by ab initio methods (UHF, UMP2, and MP3) and density functional theory methods (LSDA and BLYP) with different basis sets [from 3-21G* to 6-311++(3df,3pd)]. The system is especially hard to model because two NO molecules are weakly associated in a dimer that has very long N-N bond. The results obtained by different methods are compared and the necessity of correlational methods for studying these systems is discussed.

Generalized Jastrow variational method for liquid3He-4He mixtures at T=0 K

NASA Astrophysics Data System (ADS)

Mirabbaszadeh, K.

1989-07-01

The ground state energy of a dilute solution of mass-3 fermions in liquid4He is analyzed by a variational procedure based on the Jastrow many body theory. The antisymmetry of the wave function for fermions is incorporated following the procedure given by Lado, Inguva, and Smith. A set of coupled integrodifferential equations is solved in the hypernetted chain approximation yielding expressions for the binding energy of3He-4He mixtures; the radial distribution function is given together with the total energy for various values of density and the interparticle separation r s.

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

Lovato, A.; Gandolfi, S.; Carlson, J.

Here, the longitudinal and transverse electromagnetic response functions ofmore » $$^{12}$$C are computed in a ``first-principles'' Green's function Monte Carlo calculation, based on realistic two- and three-nucleon interactions and associated one- and two-body currents. We find excellent agreement between theory and experiment and, in particular, no evidence for the quenching of measured versus calculated longitudinal response. This is further corroborated by a re-analysis of the Coulomb sum rule, in which the contributions from the low-lying $$J^\\pi\\,$$=$$\\, 2^+$$, $0^+$ (Hoyle), and $4^+$ states in $$^{12}$$C are accounted for explicitly in evaluating the total inelastic strength.« less

CuPc/Au(1 1 0): Determination of the azimuthal alignment by a combination of angle-resolved photoemission and density functional theory

PubMed Central

Lüftner, Daniel; Milko, Matus; Huppmann, Sophia; Scholz, Markus; Ngyuen, Nam; Wießner, Michael; Schöll, Achim; Reinert, Friedrich; Puschnig, Peter

2014-01-01

Here we report on a combined experimental and theoretical study on the structural and electronic properties of a monolayer of Copper-Phthalocyanine (CuPc) on the Au(1 1 0) surface. Low-energy electron diffraction reveals a commensurate overlayer unit cell containing one adsorbate species. The azimuthal alignment of the CuPc molecule is revealed by comparing experimental constant binding energy (kxky)-maps using angle-resolved photoelectron spectroscopy with theoretical momentum maps of the free molecule's highest occupied molecular orbital (HOMO). This structural information is confirmed by total energy calculations within the framework of van-der-Waals corrected density functional theory. The electronic structure is further analyzed by computing the molecule-projected density of states, using both a semi-local and a hybrid exchange-correlation functional. In agreement with experiment, the HOMO is located about 1.2 eV below the Fermi-level, while there is no significant charge transfer into the molecule and the CuPc LUMO remains unoccupied on the Au(1 1 0) surface. PMID:25284953

Increasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials.

PubMed

Verma, Prakash; Bartlett, Rodney J

2014-05-14

This paper's objective is to create a "consistent" mean-field based Kohn-Sham (KS) density functional theory (DFT) meaning the functional should not only provide good total energy properties, but also the corresponding KS eigenvalues should be accurate approximations to the vertical ionization potentials (VIPs) of the molecule, as the latter condition attests to the viability of the exchange-correlation potential (VXC). None of the prominently used DFT approaches show these properties: the optimized effective potential VXC based ab initio dft does. A local, range-separated hybrid potential cam-QTP-00 is introduced as the basis for a "consistent" KS DFT approach. The computed VIPs as the negative of KS eigenvalue have a mean absolute error of 0.8 eV for an extensive set of molecule's electron ionizations, including the core. Barrier heights, equilibrium geometries, and magnetic properties obtained from the potential are in good agreement with experiment. A similar accuracy with less computational efforts can be achieved by using a non-variational global hybrid variant of the QTP-00 approach.

A variation-perturbation method for atomic and molecular interactions. I - Theory. II - The interaction potential and van der Waals molecule for Ne-HF

NASA Astrophysics Data System (ADS)

Gallup, G. A.; Gerratt, J.

1985-09-01

The van der Waals energy between the two parts of a system is a very small fraction of the total electronic energy. In such cases, calculations have been based on perturbation theory. However, such an approach involves certain difficulties. For this reason, van der Waals energies have also been directly calculated from total energies. But such a method has definite limitations as to the size of systems which can be treated, and recently ab initio calculations have been combined with damped semiempirical long-range dispersion potentials to treat larger systems. In this procedure, large basis set superposition errors occur, which must be removed by the counterpoise method. The present investigation is concerned with an approach which is intermediate between the previously considered procedures. The first step in the new approach involves a variational calculation based upon valence bond functions. The procedure includes also the optimization of excited orbitals, and an approximation of atomic integrals and Hamiltonian matrix elements.

Total Quality and Organization Development. Total Quality Series.

ERIC Educational Resources Information Center

Lindsay, William M.; Petrick, Joseph A.

As the global business environment becomes more turbulent, quality management seems more indispensable. This book offers strategies for integrating the theory and practice of Total Quality Management (TQM) with organizational-development (OD) theory at all organizational levels. Chapter 1 answers the question "Why Total Quality Management and…

Evolution of the orbitals Dy-4f in the DyB2 compound using the LDA, PBE approximations, and the PBE0 hybrid functional

NASA Astrophysics Data System (ADS)

Rasero Causil, Diego; Ortega López, César; Espitia Rico, Miguel

2018-04-01

Computational calculations of total energy based on density functional theory were used to investigate the structural, electronic, and magnetic properties of the DyB2 compounds in the hexagonal structure. The calculations were carried out by means of the full-potential linearized augmented plane wave (FP-LAPW) method, employing the computational Wien2k package. The local density approximation (LDA) and the generalized gradient approximation (GGA) were used for the electron-electron interactions. Additionally, we used the functional hybrid PBE0 for a better description the electronic and magnetic properties, because the DyB2 compound is a strongly-correlated system. We found that the calculated lattice constant agrees well with the values reported theoretically and experimentally. The density of states (DOS) calculation shows that the compound exhibits a metallic behavior and has magnetic properties, with a total magnetic moment of 5.47 μ0/cell determined mainly by the 4f states of the rare earth elements. The functional PBE0 shows a strong localization of the Dy-4f orbitals.

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

PubMed

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

2017-01-17

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

Development of affective theory of mind across adolescence: disentangling the role of executive functions.

PubMed

Vetter, Nora C; Altgassen, Mareike; Phillips, Louise; Mahy, Caitlin E V; Kliegel, Matthias

2013-01-01

Theory of mind, the ability to understand mental states, involves inferences about others' cognitive (cognitive theory of mind) and emotional (affective theory of mind) mental states. The current study explored the role of executive functions in developing affective theory of mind across adolescence. Affective theory of mind and three subcomponents of executive functions (inhibition, updating, and shifting) were measured. Affective theory of mind was positively related to age, and all three executive functions. Specifically, inhibition explained the largest amount of variance in age-related differences in affective theory of mind.

Absolute configuration of (-)-myrtenal by vibrational circular dichroism.

PubMed

Burgueño-Tapia, Eleuterio; Zepeda, L Gerardo; Joseph-Nathan, Pedro

2010-07-01

The VCD spectrum of the monoterpene (-)-myrtenal (1) was compared with theoretical spectra using ab initio density functional theory (DFT) calculations at the B3LYP/6-31G(d,p), B3LYP/6-31G+(d,p), B3LYP/6-311G+(d,p), B3LYP/DGDZVP, and B3PW91/DGTZVP levels of theory. Conformational analysis of 1 indicated that the lowest energy conformer was s-trans-C2-C10, which contributes more than 98.5% to the total conformational population regardless of the employed level of theory. The use of a recently developed confidence level algorithm demonstrated that VCD spectra calculated for the main conformer, using the indicated hybrid functionals and basis set, gave no significant changes, from where it follows that B3LYP/DGDZVP calculations provide a superior balance between computer cost and VCD spectral accuracy. The DGDZVP basis set demanded around a quarter the time than the 6-311G+(d,p) basis set while providing similar results. The spectral comparison also provided evidence that the levorotatory enantiomer of myrtenal has the 1R absolute configuration. 2010 Elsevier Ltd. All rights reserved.

Spin-density functional theory treatment of He+-He collisions

NASA Astrophysics Data System (ADS)

Baxter, Matthew; Kirchner, Tom; Engel, Eberhard

2016-09-01

The He+-He collision system presents an interesting challenge to theory. On one hand, a full treatment of the three-electron dynamics constitutes a massive computational problem that has not been attempted yet; on the other hand, simplified independent-particle-model based descriptions may only provide partial information on either the transitions of the initial target electrons or on the transitions of the projectile electron, depending on the choice of atomic model potentials. We address the He+-He system within the spin-density functional theory framework on the exchange-only level. The Krieger-Li-Iafrate (KLI) approximation is used to calculate the exchange potentials for the spin-up and spin-down electrons, which ensures the correct asymptotic behavior of the effective (Kohn-Sham) potential consisting of exchange, Hartree and nuclear Coulomb potentials. The orbitals are propagated with the two-center basis generator method. In each time step, simplified versions of them are fed into the KLI equations to calculate the Kohn-Sham potential, which, in turn, is used to generate the orbitals in the next time step. First results for the transitions of all electrons and the resulting charge-changing total cross sections will be presented at the conference. Work supported by NSERC, Canada.

Application of relativistic coupled-cluster theory to electron impact excitation of Mg+ in the plasma environment

NASA Astrophysics Data System (ADS)

Sharma, Lalita; Sahoo, Bijaya Kumar; Malkar, Pooja; Srivastava, Rajesh

2018-01-01

A relativistic coupled-cluster theory is implemented to study electron impact excitations of atomic species. As a test case, the electron impact excitations of the 3 s 2 S 1/2-3 p 2 P 1/2;3/2 resonance transitions are investigated in the singly charged magnesium (Mg+) ion using this theory. Accuracies of wave functions of Mg+ are justified by evaluating its attachment energies of the relevant states and compared with the experimental values. The continuum wave function of the projectile electron are obtained by solving Dirac equations assuming distortion potential as static potential of the ground state of Mg+. Comparison of the calculated electron impact excitation differential and total cross-sections with the available measurements are found to be in very good agreements at various incident electron energies. Further, calculations are carried out in the plasma environment in the Debye-Hückel model framework, which could be useful in the astrophysics. Influence of plasma strength on the cross-sections as well as linear polarization of the photon emission in the 3 p 2 P 3/2-3 s 2 S 1/2 transition is investigated for different incident electron energies.

Identifying the perfect absorption of metamaterial absorbers

NASA Astrophysics Data System (ADS)

Duan, G.; Schalch, J.; Zhao, X.; Zhang, J.; Averitt, R. D.; Zhang, X.

2018-01-01

We present a detailed analysis of the conditions that result in unity absorption in metamaterial absorbers to guide the design and optimization of this important class of functional electromagnetic composites. Multilayer absorbers consisting of a metamaterial layer, dielectric spacer, and ground plane are specifically considered. Using interference theory, the dielectric spacer thickness and resonant frequency for unity absorption can be numerically determined from the functional dependence of the relative phase shift of the total reflection. Further, using transmission line theory in combination with interference theory we obtain analytical expressions for the unity absorption resonance frequency and corresponding spacer layer thickness in terms of the bare resonant frequency of the metamaterial layer and metallic and dielectric losses within the absorber structure. These simple expressions reveal a redshift of the unity absorption frequency with increasing loss that, in turn, necessitates an increase in the thickness of the dielectric spacer. The results of our analysis are experimentally confirmed by performing reflection-based terahertz time-domain spectroscopy on fabricated absorber structures covering a range of dielectric spacer thicknesses with careful control of the loss accomplished through water absorption in a semiporous polyimide dielectric spacer. Our findings can be widely applied to guide the design and optimization of the metamaterial absorbers and sensors.

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

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

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

2015-09-07

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

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

PubMed

Nishimoto, Yoshio

2015-09-07

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

Dispersion interactions in Density Functional Theory

NASA Astrophysics Data System (ADS)

Andrinopoulos, Lampros; Hine, Nicholas; Mostofi, Arash

2012-02-01

Semilocal functionals in Density Functional Theory (DFT) achieve high accuracy simulating a wide range of systems, but miss the effect of dispersion (vdW) interactions, important in weakly bound systems. We study two different methods to include vdW in DFT: First, we investigate a recent approach [1] to evaluate the vdW contribution to the total energy using maximally-localized Wannier functions. Using a set of simple dimers, we show that it has a number of shortcomings that hamper its predictive power; we then develop and implement a series of improvements [2] and obtain binding energies and equilibrium geometries in closer agreement to quantum-chemical coupled-cluster calculations. Second, we implement the vdW-DF functional [3], using Soler's method [4], within ONETEP [5], a linear-scaling DFT code, and apply it to a range of systems. This method within a linear-scaling DFT code allows the simulation of weakly bound systems of larger scale, such as organic/inorganic interfaces, biological systems and implicit solvation models. [1] P. Silvestrelli, JPC A 113, 5224 (2009). [2] L. Andrinopoulos et al, JCP 135, 154105 (2011). [3] M. Dion et al, PRL 92, 246401 (2004). [4] G. Rom'an-P'erez, J.M. Soler, PRL 103, 096102 (2009). [5] C. Skylaris et al, JCP 122, 084119 (2005).

Inner Space Perturbation Theory in Matrix Product States: Replacing Expensive Iterative Diagonalization.

PubMed

Ren, Jiajun; Yi, Yuanping; Shuai, Zhigang

2016-10-11

We propose an inner space perturbation theory (isPT) to replace the expensive iterative diagonalization in the standard density matrix renormalization group theory (DMRG). The retained reduced density matrix eigenstates are partitioned into the active and secondary space. The first-order wave function and the second- and third-order energies are easily computed by using one step Davidson iteration. Our formulation has several advantages including (i) keeping a balance between the efficiency and accuracy, (ii) capturing more entanglement with the same amount of computational time, (iii) recovery of the standard DMRG when all the basis states belong to the active space. Numerical examples for the polyacenes and periacene show that the efficiency gain is considerable and the accuracy loss due to the perturbation treatment is very small, when half of the total basis states belong to the active space. Moreover, the perturbation calculations converge in all our numerical examples.

Ageing mechanisms and associated lipid changes.

PubMed

Kolovou, Genovefa; Katsiki, Niki; Pavlidis, Antonis; Bilianou, Helen; Goumas, George; Mikhailidis, Dimitri P

2014-01-01

Ageing is related to slowdown/breakdown of the somatotropic axis (i.e. the somatopause) leading to many physiological changes. The somatopause is accompanied by DNA and other macromolecule damage, and is characterized by a progressive decline in vitality and tissue function. We still do not have a definitive understanding of the mechanism( s) of ageing. Several overlapping theories have been proposed such as: 1) The free radical theory, 2) Mitochondrial Ageing, 3) The Glycation Theory, 4) Protein Damage and Maintenance in Ageing, and, 5) DNA Damage and Repair. Furthermore, several models of ageing were introduced such as genetically programmed senescence, telomere shortening, genomic instability, heterochromatin loss, altered epigenetic patterns and long lived cells. There are certain lipid modifications associated with the somatopause, characterized mainly by an increase in total cholesterol and triglyceride levels in both genders. In this review we consider the mechanisms of ageing and the associated changes in lipid metabolism according to gender.

The paradoxical moon illusions.

PubMed

Gilinsky, A S

1980-02-01

An adaptation theory of visual space is developed and applied to the data of a variety of studies of visual space perception. By distinguishing between the perceived distance of an object and that of the background or sky, the theory resolves the paradox of the moon illusions and relates both perceived size and perceived distance of the moon to the absolute level of spatial adaptation. The theory assumes that visual space expands or contracts in adjustment to changes in the sensory indicators of depth and provides a measure, A, of this adaptation-level. Changes in A have two effects--one on perceived size, one on perceived distance. Since A varies systematically as a function of angle of regard, availability of cues, and the total space-value, A is a measure of the moon illusions, and a practical index of individual differences by pilots and astronauts in the perception of the size and distance of objects on the ground and in the air.

Renormalization of position space amplitudes in a massless QFT

NASA Astrophysics Data System (ADS)

Todorov, Ivan

2017-03-01

Ultraviolet renormalization of position space massless Feynman amplitudes has been shown to yield associate homogeneous distributions. Their degree is determined by the degree of divergence while their order—the highest power of logarithm in the dilation anomaly—is given by the number of (sub)divergences. In the present paper we review these results and observe that (convergent) integration over internal vertices does not alter the total degree of (superficial) ultraviolet divergence. For a conformally invariant theory internal integration is also proven to preserve the order of associate homogeneity. The renormalized 4-point amplitudes in the φ4 theory (in four space-time dimensions) are written as (non-analytic) translation invariant functions of four complex variables with calculable conformal anomaly. Our conclusion concerning the (off-shell) infrared finiteness of the ultraviolet renormalized massless φ4 theory agrees with the old result of Lowenstein and Zimmermann [23].

The optimized effective potential and the self-interaction correction in density functional theory: Application to molecules

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

Garza, Jorge; Nichols, Jeffrey A.; Dixon, David A.

2000-05-08

The Krieger, Li, and Iafrate approximation to the optimized effective potential including the self-interaction correction for density functional theory has been implemented in a molecular code, NWChem, that uses Gaussian functions to represent the Kohn and Sham spin-orbitals. The differences between the implementation of the self-interaction correction in codes where planewaves are used with an optimized effective potential are discussed. The importance of the localization of the spin-orbitals to maximize the exchange-correlation of the self-interaction correction is discussed. We carried out exchange-only calculations to compare the results obtained with these approximations, and those obtained with the local spin density approximation,more » the generalized gradient approximation and Hartree-Fock theory. Interesting results for the energy difference (GAP) between the highest occupied molecular orbital, HOMO, and the lowest unoccupied molecular orbital, LUMO, (spin-orbital energies of closed shell atoms and molecules) using the optimized effective potential and the self-interaction correction have been obtained. The effect of the diffuse character of the basis set on the HOMO and LUMO eigenvalues at the various levels is discussed. Total energies obtained with the optimized effective potential and the self-interaction correction show that the exchange energy with these approximations is overestimated and this will be an important topic for future work. (c) 2000 American Institute of Physics.« less

Conformational study of glyoxal bis(amidinohydrazone) by ab initio methods

NASA Astrophysics Data System (ADS)

Mannfors, B.; Koskinen, J. T.; Pietilä, L.-O.

1997-08-01

We report the first ab initio molecular orbital study on the ground state of the endiamine tautomer of glyoxal bis(amidinohydrazone) (or glyoxal bis(guanylhydrazone), GBG) free base. The calculations were performed at the following levels of theory: Hartree-Fock, second-order Møller-Plesset perturbation theory and density functional theory (B-LYP and B3-LYP) as implemented in the Gaussian 94 software. The standard basis set 6-31G(d) was found to be sufficient. The default fine grid of Gaussian 94 was used in the density functional calculations. Molecular properties, such as optimized structures, total energies and the electrostatic potential derived (CHELPG) atomic charges, were studied as functions of C-C and N-N conformations. The lowest energy conformation was found to be all- trans, in agreement with the experimental solid-state structure. The second conformer with respect to rotation around the central C-C bond was found to be the cis conformer with an MP2//HF energy of 4.67 kcal mol -1. For rotation around the N-N bond the energy increased monotonically from the trans conformation to the cis conformation, the cis energy being very high, 22.01 kcal mol -1 (MP2//HF). The atomic charges were shown to be conformation dependent, and the bond charge increments and especially the conformational changes of the bond charge increments were found to be easily transferable between structurally related systems.

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

PubMed

Xu, Xin; Goddard, William A

2004-03-02

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

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

NASA Astrophysics Data System (ADS)

Xu, Xin; Goddard, William A., III

2004-03-01

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

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

PubMed Central

Xu, Xin; Goddard, William A.

2004-01-01

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

Bound states in string nets

NASA Astrophysics Data System (ADS)

Schulz, Marc Daniel; Dusuel, Sébastien; Vidal, Julien

2016-11-01

We discuss the emergence of bound states in the low-energy spectrum of the string-net Hamiltonian in the presence of a string tension. In the ladder geometry, we show that a single bound state arises either for a finite tension or in the zero-tension limit depending on the theory considered. In the latter case, we perturbatively compute the binding energy as a function of the total quantum dimension. We also address this issue in the honeycomb lattice where the number of bound states in the topological phase depends on the total quantum dimension. Finally, the internal structure of these bound states is analyzed in the zero-tension limit.

Accurate Energies and Orbital Description in Semi-Local Kohn-Sham DFT

NASA Astrophysics Data System (ADS)

Lindmaa, Alexander; Kuemmel, Stephan; Armiento, Rickard

2015-03-01

We present our progress on a scheme in semi-local Kohn-Sham density-functional theory (KS-DFT) for improving the orbital description while still retaining the level of accuracy of the usual semi-local exchange-correlation (xc) functionals. DFT is a widely used tool for first-principles calculations of properties of materials. A given task normally requires a balance of accuracy and computational cost, which is well achieved with semi-local DFT. However, commonly used semi-local xc functionals have important shortcomings which often can be attributed to features of the corresponding xc potential. One shortcoming is an overly delocalized representation of localized orbitals. Recently a semi-local GGA-type xc functional was constructed to address these issues, however, it has the trade-off of lower accuracy of the total energy. We discuss the source of this error in terms of a surplus energy contribution in the functional that needs to be accounted for, and offer a remedy for this issue which formally stays within KS-DFT, and, which does not harshly increase the computational effort. The end result is a scheme that combines accurate total energies (e.g., relaxed geometries) with an improved orbital description (e.g., improved band structure).

Recursive Techniques for Computing Gluon Scattering in Anti-de-Sitter Space

NASA Astrophysics Data System (ADS)

Shyaka, Claude; Kharel, Savan

2016-03-01

The anti-de Sitter/conformal field theory correspondence is a relationship between two kinds of physical theories. On one side of the duality are special type of quantum (conformal) field theories known as the Yang-Mills theory. These quantum field theories are known to be equivalent to theories of gravity in Anti-de Sitter (AdS) space. The physical observables in the theory are the correlation functions that live in the boundary of AdS space. In general correlation functions are computed using configuration space and the expressions are extremely complicated. Using momentum basis and recursive techniques developed by Raju, we extend tree level correlation functions for four and five-point correlation functions in Yang-Mills theory in Anti-de Sitter space. In addition, we show that for certain external helicity, the correlation functions have simple analytic structure. Finally, we discuss how one can generalize these results to n-point functions. Hendrix college odyssey Grant.

Assessing the performance of dispersionless and dispersion-accounting methods: helium interaction with cluster models of the TiO2(110) surface.

PubMed

de Lara-Castells, María Pilar; Stoll, Hermann; Mitrushchenkov, Alexander O

2014-08-21

As a prototypical dispersion-dominated physisorption problem, we analyze here the performance of dispersionless and dispersion-accounting methodologies on the helium interaction with cluster models of the TiO2(110) surface. A special focus has been given to the dispersionless density functional dlDF and the dlDF+Das construction for the total interaction energy (K. Pernal, R. Podeswa, K. Patkowski, and K. Szalewicz, Phys. Rev. Lett. 2009, 109, 263201), where Das is an effective interatomic pairwise functional form for the dispersion. Likewise, the performance of symmetry-adapted perturbation theory (SAPT) method is evaluated, where the interacting monomers are described by density functional theory (DFT) with the dlDF, PBE, and PBE0 functionals. Our benchmarks include CCSD(T)-F12b calculations and comparative analysis on the nuclear bound states supported by the He-cluster potentials. Moreover, intra- and intermonomer correlation contributions to the physisorption interaction are analyzed through the method of increments (H. Stoll, J. Chem. Phys. 1992, 97, 8449) at the CCSD(T) level of theory. This method is further applied in conjunction with a partitioning of the Hartree-Fock interaction energy to estimate individual interaction energy components, comparing them with those obtained using the different SAPT(DFT) approaches. The cluster size evolution of dispersionless and dispersion-accounting energy components is then discussed, revealing the reduced role of the dispersionless interaction and intramonomer correlation when the extended nature of the surface is better accounted for. On the contrary, both post-Hartree-Fock and SAPT(DFT) results clearly demonstrate the high-transferability character of the effective pairwise dispersion interaction whatever the cluster model is. Our contribution also illustrates how the method of increments can be used as a valuable tool not only to achieve the accuracy of CCSD(T) calculations using large cluster models but also to evaluate the performance of SAPT(DFT) methods for the physically well-defined contributions to the total interaction energy. Overall, our work indicates the excellent performance of a dlDF+Das approach in which the parameters are optimized using the smallest cluster model of the target surface to treat van der Waals adsorbate-surface interactions.

Differential geometry based solvation model I: Eulerian formulation

NASA Astrophysics Data System (ADS)

Chen, Zhan; Baker, Nathan A.; Wei, G. W.

2010-11-01

This paper presents a differential geometry based model for the analysis and computation of the equilibrium property of solvation. Differential geometry theory of surfaces is utilized to define and construct smooth interfaces with good stability and differentiability for use in characterizing the solvent-solute boundaries and in generating continuous dielectric functions across the computational domain. A total free energy functional is constructed to couple polar and nonpolar contributions to the solvation process. Geometric measure theory is employed to rigorously convert a Lagrangian formulation of the surface energy into an Eulerian formulation so as to bring all energy terms into an equal footing. By optimizing the total free energy functional, we derive coupled generalized Poisson-Boltzmann equation (GPBE) and generalized geometric flow equation (GGFE) for the electrostatic potential and the construction of realistic solvent-solute boundaries, respectively. By solving the coupled GPBE and GGFE, we obtain the electrostatic potential, the solvent-solute boundary profile, and the smooth dielectric function, and thereby improve the accuracy and stability of implicit solvation calculations. We also design efficient second-order numerical schemes for the solution of the GPBE and GGFE. Matrix resulted from the discretization of the GPBE is accelerated with appropriate preconditioners. An alternative direct implicit (ADI) scheme is designed to improve the stability of solving the GGFE. Two iterative approaches are designed to solve the coupled system of nonlinear partial differential equations. Extensive numerical experiments are designed to validate the present theoretical model, test computational methods, and optimize numerical algorithms. Example solvation analysis of both small compounds and proteins are carried out to further demonstrate the accuracy, stability, efficiency and robustness of the present new model and numerical approaches. Comparison is given to both experimental and theoretical results in the literature.

Differential geometry based solvation model I: Eulerian formulation

PubMed Central

Chen, Zhan; Baker, Nathan A.; Wei, G. W.

2010-01-01

This paper presents a differential geometry based model for the analysis and computation of the equilibrium property of solvation. Differential geometry theory of surfaces is utilized to define and construct smooth interfaces with good stability and differentiability for use in characterizing the solvent-solute boundaries and in generating continuous dielectric functions across the computational domain. A total free energy functional is constructed to couple polar and nonpolar contributions to the salvation process. Geometric measure theory is employed to rigorously convert a Lagrangian formulation of the surface energy into an Eulerian formulation so as to bring all energy terms into an equal footing. By minimizing the total free energy functional, we derive coupled generalized Poisson-Boltzmann equation (GPBE) and generalized geometric flow equation (GGFE) for the electrostatic potential and the construction of realistic solvent-solute boundaries, respectively. By solving the coupled GPBE and GGFE, we obtain the electrostatic potential, the solvent-solute boundary profile, and the smooth dielectric function, and thereby improve the accuracy and stability of implicit solvation calculations. We also design efficient second order numerical schemes for the solution of the GPBE and GGFE. Matrix resulted from the discretization of the GPBE is accelerated with appropriate preconditioners. An alternative direct implicit (ADI) scheme is designed to improve the stability of solving the GGFE. Two iterative approaches are designed to solve the coupled system of nonlinear partial differential equations. Extensive numerical experiments are designed to validate the present theoretical model, test computational methods, and optimize numerical algorithms. Example solvation analysis of both small compounds and proteins are carried out to further demonstrate the accuracy, stability, efficiency and robustness of the present new model and numerical approaches. Comparison is given to both experimental and theoretical results in the literature. PMID:20938489

Ground and Low-Lying Excited States of Interacting Electron Systems: A Survey and Some Critical Analyses

NASA Astrophysics Data System (ADS)

Farid, Behnam

1999-12-01

In this contribution we deal with a number of theoretical aspects concerning physics of systems of interacting electrons. Our discussions, although amenable to appropriate generalisations, are subject to some limitations. To name, we deal with systems of spin-less fermions — or those of spin-compensated fermions with spin —, with nondegenerate ground states, and those in which relativistic effects are negligible; we disregard ionic motions and deal with "normal" (not superconducting, for instance) systems that are in addition free from randomly distributed impurities. We restrict our considerations to the absolute zero of temperature. The Green and response functions feature in our theoretical considerations. Here we give especial attention to the analytic properties of these functions for complex values of energy. We discuss how, both fundamentally and from the practical viewpoint, ground and low-lying excited-states properties can be obtained from these correlation functions. Characterising low-lying excited states by means of elementary excitations, we deal with both those that are particle-like (the Landau quasi-particles) and those that are collective (plasmons, excitation in the total distribution of electrons). We devote some space to discussions concerning the domain of validity and breakdown of the many-body perturbation theory, specifically that for the single-particle Green function and the self-energy operator. Extensive analysis of the asymptotic behaviour of dynamic correlation functions in the limits of small and large energies reveal the significance of the Kohn-Sham-like Hamiltonians within the context of the many-body perturbation theory. In view of this, at places we pay especial attention to a number of the existing density-functional theories (including the ones for the single-particle reduced density matrix and time-dependent external potentials). We discuss in some detail a number of issues that are specific to the (phenomenological) Landau Fermi-liquid theory and their justification within the framework of the many-body perturbation theory. In doing so we touch upon a number of characteristic features specific to Fermi-liquid (as oppsed to marginal Fermi- and Luttinger-liquid) systems. Finally, we put one particular approximation scheme for the self-energy operator, known as the the GW scheme, under magnifying glass and observe it in many of its facets.

Predicting intentions to consume functional foods and supplements to offset memory loss using an adaptation of protection motivation theory.

PubMed

Cox, D N; Koster, A; Russell, C G

2004-08-01

The widespread use of dietary supplements and so-called 'functional foods' is thought to be partially motivated by self-control of health. However, whilst consumers want foods associated with well-being or disease prevention, they are unlikely to be willing to compromise on taste or technology. This presents a dilemma for promoters of functional foods. Middle-aged consumers' intentions to consume functional foods or supplements that may improve memory were tested within an adaptation of Protection Motivation theory (PMT). Participants evaluated text descriptions of four products described as: having an unpleasant bitter taste (Natural-FF); having 'additives' to reduce bitterness (Sweetened-FF); being genetically modified to enhance function (GM-FF) and Supplements. Participants were recruited as being of high and low perceived vulnerability to memory failure. In total, 290 middle-aged consumers (aged 40-60 years) participated in the study. Motivations to consume the GM-FF were the lowest. There were gender differences between intention to consume the supplements, Natural-FF and Sweetened-FF and product differences within genders. Women were less favourable than men in their attitudes towards genetic modification in general. Regression analyses indicated that PM predictors of intention to consume functional foods or supplements explained 59-63% of the variance (R2). Overall, perceived 'efficacy' (of the behaviour) and self-efficacy were the most important predictors of intentions to consume.

The Electronic Thermal Conductivity of Graphene.

PubMed

Kim, Tae Yun; Park, Cheol-Hwan; Marzari, Nicola

2016-04-13

Graphene, as a semimetal with the largest known thermal conductivity, is an ideal system to study the interplay between electronic and lattice contributions to thermal transport. While the total electrical and thermal conductivity have been extensively investigated, a detailed first-principles study of its electronic thermal conductivity is still missing. Here, we first characterize the electron-phonon intrinsic contribution to the electronic thermal resistivity of graphene as a function of doping using electronic and phonon dispersions and electron-phonon couplings calculated from first-principles at the level of density-functional theory and many-body perturbation theory (GW). Then, we include extrinsic electron-impurity scattering using low-temperature experimental estimates. Under these conditions, we find that the in-plane electronic thermal conductivity κe of doped graphene is ∼300 W/mK at room temperature, independently of doping. This result is much larger than expected and comparable to the total thermal conductivity of typical metals, contributing ∼10% to the total thermal conductivity of bulk graphene. Notably, in samples whose physical or domain sizes are of the order of few micrometers or smaller, the relative contribution coming from the electronic thermal conductivity is more important than in the bulk limit, because lattice thermal conductivity is much more sensitive to sample or grain size at these scales. Last, when electron-impurity scattering effects are included we find that the electronic thermal conductivity is reduced by 30 to 70%. We also find that the Wiedemann-Franz law is broadly satisfied at low and high temperatures but with the largest deviations of 20-50% around room temperature.

Study on multimodal transport route under low carbon background

NASA Astrophysics Data System (ADS)

Liu, Lele; Liu, Jie

2018-06-01

Low-carbon environmental protection is the focus of attention around the world, scientists are constantly researching on production of carbon emissions and living carbon emissions. However, there is little literature about multimodal transportation based on carbon emission at home and abroad. Firstly, this paper introduces the theory of multimodal transportation, the multimodal transport models that didn't consider carbon emissions and consider carbon emissions are analyzed. On this basis, a multi-objective programming 0-1 programming model with minimum total transportation cost and minimum total carbon emission is proposed. The idea of weight is applied to Ideal point method for solving problem, multi-objective programming is transformed into a single objective function. The optimal solution of carbon emission to transportation cost under different weights is determined by a single objective function with variable weights. Based on the model and algorithm, an example is given and the results are analyzed.

Solid-solution aqueous-solution equilibria: thermodynamic theory and representation

USGS Publications Warehouse

Glynn, P.D.; Reardon, E.J.

1990-01-01

Thorstenson and Plummer's (1977) "stoichiometric saturation' model is reviewed, and a general relation between stoichiometric saturation Kss constants and excess free energies of mixing is derived for a binary solid-solution B1-xCxA: GE = RT[ln Kss - xln(xKCA) - (l-x)ln((l-x)KBA)]. This equation allows a suitable excess free energy function, such as Guggenheim's (1937) sub-regular function, to be fitted from experimentally determined Kss constants. Solid-phase free energies and component activity-coefficients can then be determined from one or two fitted parameters and from the endmember solubility products KBA and KCA. A general form of Lippmann's (1977,1980) "solutus equation is derived from an examination of Lippmann's (1977,1980) "total solubility product' model. Lippmann's ??II or "total solubility product' variable is used to represent graphically not only thermodynamic equilibrium states and primary saturation states but also stoichiometric saturation and pure phase saturation states. -from Authors

New Approach to Optimize the Apfs Placement Based on Instantaneous Reactive Power Theory by Genetic Algorithm

NASA Astrophysics Data System (ADS)

Hashemi-Dezaki, Hamed; Mohammadalizadeh-Shabestary, Masoud; Askarian-Abyaneh, Hossein; Rezaei-Jegarluei, Mohammad

2014-01-01

In electrical distribution systems, a great amount of power are wasting across the lines, also nowadays power factors, voltage profiles and total harmonic distortions (THDs) of most loads are not as would be desired. So these important parameters of a system play highly important role in wasting money and energy, and besides both consumers and sources are suffering from a high rate of distortions and even instabilities. Active power filters (APFs) are innovative ideas for solving of this adversity which have recently used instantaneous reactive power theory. In this paper, a novel method is proposed to optimize the allocation of APFs. The introduced method is based on the instantaneous reactive power theory in vectorial representation. By use of this representation, it is possible to asses different compensation strategies. Also, APFs proper placement in the system plays a crucial role in either reducing the losses costs and power quality improvement. To optimize the APFs placement, a new objective function has been defined on the basis of five terms: total losses, power factor, voltage profile, THD and cost. Genetic algorithm has been used to solve the optimization problem. The results of applying this method to a distribution network illustrate the method advantages.

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

PubMed

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

2017-10-05

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

Restoring integrity--A grounded theory of coping with a fast track surgery programme.

PubMed

Jørgensen, Lene Bastrup; Fridlund, Bengt

2016-01-01

The aim of this study was to generate a theory conceptualizing and explaining behavioural processes involved in coping in order to identify the predominant coping types and coping type-specific features. Patients undergoing fast track procedures do not experience a higher risk of complications, readmission, or mortality. However, such programmes presuppose an increasing degree of patient involvement, placing high educational, physical, and mental demands on the patients. There is a lack of knowledge about how patients understand and cope with fast track programmes. The study design used classical grounded theory. The study used a multimodal approach with qualitative and quantitative data sets from 14 patients. Four predominant types of coping, with distinct physiological, cognitive, affective, and psychosocial features, existed among patients going through a fast track total hip replacement programme. These patients' main concern was to restore their physical and psychosocial integrity, which had been compromised by reduced function and mobility in daily life. To restore integrity they economized their mental resources, while striving to fulfil the expectations of the fast track programme. This goal was achieved by being mentally proactive and physically active. Three out of the four predominant types of coping matched the expectations expressed in the fast track programme. The non-matching behaviour was seen among the most nervous patients, who claimed the right to diverge from the programme. In theory, four predominant types of coping with distinct physiological, cognitive, affective, and psychosocial features occur among patients going through a fast track total hip arthroplasty programme.

Distinguishing and quantifying the torquoselectivity in competitive ring-opening reactions using the stress tensor and QTAIM.

PubMed

Guo, Huan; Morales-Bayuelo, Alejandro; Xu, Tianlv; Momen, Roya; Wang, Lingling; Yang, Ping; Kirk, Steven R; Jenkins, Samantha

2016-12-05

Currently the theories to explain and predict the classification of the electronic reorganization due to the torquoselectivity of a ring-opening reaction cannot accommodate the directional character of the reaction pathway; the torquoselectivity is a type of stereoselectivity and therefore is dependent on the pathway. Therefore, in this investigation we introduced new measures from quantum theory of atoms in molecules and the stress tensor to clearly distinguish and quantify the transition states of the inward (TSIC) and outward (TSOC) conrotations of competitive ring-opening reactions of 3-(trifluoromethyl)cyclobut-1-ene and 1-cyano-1-methylcyclobutene. We find the metallicity ξ(r b ) of the ring-opening bond does not occur exactly at the transition state in agreement with transition state theory. The vector-based stress tensor response β σ was used to distinguish the effect of the CN, CH 3 , and CF 3 groups on the TSIC and TSOC paths that was consistent with the ellipticity ε, the total local energy density H(r b ) and the stress tensor stiffness S σ . We determine the directional properties of the TSIC and TSOC ring-opening reactions by constructing a stress tensor UσTS space with trajectories TσTS (s) with length l in real space, longer l correlated with the lowest density functional theory-evaluated total energy barrier and hence will be more thermodynamically favored. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

From the Orbital Implementation of the Kinetic Theory to the Polarization Propagator Method in the Study of Energy Deposition Problems

NASA Astrophysics Data System (ADS)

Cabrera-Trujillo, R.; Cruz, S. A.; Soullard, J.

The energy deposited by swift atomic-ion projectiles when colliding with a given target material has been a topic of special scientific interest for the last century due to the variety of applications of ion beams in modern materials technology as well as in medical physics. In this work, we summarize our contributions in this field as a consequence of fruitful discussions and enlightening ideas put forward by one of the main protagonists in stopping power theory during the last three decades: Jens Oddershede. Our review, mainly motivated by Jens' work, evolves from the extension of the orbital implementation of the kinetic theory of stopping through the orbital local plasma approximation, its use in studies of orbital and total mean excitation energies for the study of atomic and molecular stopping until the advances on generalized oscillator strength and sum rules in the study of stopping cross sections. Finally, as a tribute to Jens' work on the orbital implementation of the kinetic theory of stopping, in this work we present new results on the use of the Thomas-Fermi-Dirac-Weizsäcker density functional for the calculation of orbital and total atomic mean excitation energies. The results are applied to free-atoms and and extension is done to confined atoms - taking Si as an example - whereby target pressure effects on stopping are derived. Hence, evidence of the far-yield of Jens' ideas is given.

Contribution of Dielectric Screening to the Total Capacitance of Few-Layer Graphene Electrodes.

PubMed

Zhan, Cheng; Jiang, De-en

2016-03-03

We apply joint density functional theory (JDFT), which treats the electrode/electrolyte interface self-consistently, to an electric double-layer capacitor (EDLC) based on few-layer graphene electrodes. The JDFT approach allows us to quantify a third contribution to the total capacitance beyond quantum capacitance (CQ) and EDL capacitance (CEDL). This contribution arises from the dielectric screening of the electric field by the surface of the few-layer graphene electrode, and we therefore term it the dielectric capacitance (CDielec). We find that CDielec becomes significant in affecting the total capacitance when the number of graphene layers in the electrode is more than three. Our investigation sheds new light on the significance of the electrode dielectric screening on the capacitance of few-layer graphene electrodes.

Density Functional Theory Calculations of the Quantum Capacitance of Graphene Oxide as a Supercapacitor Electrode.

PubMed

Song, Ce; Wang, Jinyan; Meng, Zhaoliang; Hu, Fangyuan; Jian, Xigao

2018-03-31

Graphene oxide has become an attractive electrode-material candidate for supercapacitors thanks to its higher specific capacitance compared to graphene. The quantum capacitance makes relative contributions to the specific capacitance, which is considered as the major limitation of graphene electrodes, while the quantum capacitance of graphene oxide is rarely concerned. This study explores the quantum capacitance of graphene oxide, which bears epoxy and hydroxyl groups on its basal plane, by employing density functional theory (DFT) calculations. The results demonstrate that the total density of states near the Fermi level is significantly enhanced by introducing oxygen-containing groups, which is beneficial for the improvement of the quantum capacitance. Moreover, the quantum capacitances of the graphene oxide with different concentrations of these two oxygen-containing groups are compared, revealing that more epoxy and hydroxyl groups result in a higher quantum capacitance. Notably, the hydroxyl concentration has a considerable effect on the capacitive behavior. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Item response theory detects differential item functioning between healthy and ill children in QoL measures

PubMed Central

Langer, Michelle M.; Hill, Cheryl D.; Thissen, David; Burwinkle, Tasha M.; Varni, James W.; DeWalt, Darren A.

2008-01-01

Objective To demonstrate the value of item response theory (IRT) and differential item functioning (DIF) methods in examining a health-related quality of life (HRQOL) measure in children and adolescents. Study Design and Setting This illustration uses data from 5,429 children using the four subscales of the PedsQL™ 4.0 Generic Core Scales. The IRT model-based likelihood ratio test was used to detect and evaluate DIF between healthy children and children with a chronic condition. Results DIF was detected for a majority of items but cancelled out at the total test score level due to opposing directions of DIF. Post-hoc analysis indicated that this pattern of results may be due to multidimensionality. We discuss issues in detecting and handling DIF. Conclusion This paper describes how to perform DIF analyses in validating a questionnaire to ensure that scores have equivalent meaning across subgroups. It offers insight into ways information gained through the analysis can be used to evaluate an existing scale. PMID:18226750

Structural γ-ε phase transition in Fe-Mn alloys from a CPA  +  DMFT approach.

PubMed

Belozerov, A S; Poteryaev, A I; Skornyakov, S L; Anisimov, V I

2015-11-25

We present a computational scheme for total energy calculations of disordered alloys with strong electronic correlations. It employs the coherent potential approximation combined with the dynamical mean-field theory and allows one to study the structural transformations. The material-specific Hamiltonians in the Wannier function basis are obtained by density functional theory. The proposed computational scheme is applied to study the γ-ε structural transition in paramagnetic Fe-Mn alloys for Mn content from 10 to 20 at.%. The electronic correlations are found to play a crucial role in this transition. The calculated transition temperature decreases with increasing Mn content and is in good agreement with experiment. We demonstrate that in contrast to the α-γ transition in pure iron, the γ-ε transition in Fe-Mn alloys is driven by a combination of kinetic and Coulomb energies. The latter is found to be responsible for the decrease of the γ-ε transition temperature with Mn content.

Radiation from long pulse train electron beams in space plasmas

NASA Technical Reports Server (NTRS)

Harker, K. J.; Banks, P. M.

1985-01-01

A previous study of electromagnetic radiation from a finite train of electron pulses is extended to an infinite train of such pulses. The electrons are assumed to follow an idealized helical path through a space plasma in such a manner as to retain their respective position within the beam. This leads to radiation by coherent spontaneous emission. The waves of interest in this region are the whistler slow (compressional) and fast (torsional) Alfven waves. Although a general theory is developed, analysis is then restricted to two approximations, the short and long electron beam. Formulas for the radiation per unit solid angle from the short beam are presented as a function of both propagation and ray angles, electron beam pulse width and separation and beam current, voltage, and pitch angle. Similar formulas for the total power radiated from the long beam are derived as a function of frequency, propagation angle, and ray angle. Predictions of the power radiated are presented for representative examples as determined by the long beam theory.

Ankle and Midfoot Power During Walking and Stair Ascent in Healthy Adults.

PubMed

DiLiberto, Frank E; Nawoczenski, Deborah A; Houck, Jeff

2018-02-27

Ankle power dominates forward propulsion of gait, but midfoot power generation is also important for successful push off. However, it is unclear if midfoot power generation increases or stays the same in response to propulsive activities that induce larger external loads and require greater ankle power. The purpose of this study was to examine ankle and midfoot power in healthy adults during progressively more demanding functional tasks. Multi-segment foot motion (tibia, calcaneus, forefoot) and ground reaction forces were recorded as participants (N=12) walked, ascended a standard step, and ascended a high step. Ankle and midfoot positive peak power and total power, and the proportion of midfoot to ankle total power were calculated. One-way repeated measures ANOVAs were conducted to evaluate differences across tasks. Main effects were found for ankle and midfoot peak and total powers (all p < .001), but not for the proportion of midfoot to ankle total power (p = .331). Ankle and midfoot power significantly increased across each task. Midfoot power increased in proportion to ankle power and in congruence to the external load of a task. Study findings may serve to inform multi-segment foot modeling applications and internal mechanistic theories of normal and pathological foot function.

Design and control strategies for CELSS - Integrating mechanistic paradigms and biological complexities

NASA Technical Reports Server (NTRS)

Moore, B., III; Kaufmann, R.; Reinhold, C.

1981-01-01

Systems analysis and control theory consideration are given to simulations of both individual components and total systems, in order to develop a reliable control strategy for a Controlled Ecological Life Support System (CELSS) which includes complex biological components. Because of the numerous nonlinearities and tight coupling within the biological component, classical control theory may be inadequate and the statistical analysis of factorial experiments more useful. The range in control characteristics of particular species may simplify the overall task by providing an appropriate balance of stability and controllability to match species function in the overall design. The ultimate goal of this research is the coordination of biological and mechanical subsystems in order to achieve a self-supporting environment.

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

Orlenko, E. V., E-mail: eorlenko@mail.ru; Evstafev, A. V.; Orlenko, F. E.

A formalism of exchange perturbation theory (EPT) is developed for the case of interactions that explicitly depend on time. Corrections to the wave function obtained in any order of perturbation theory and represented in an invariant form include exchange contributions due to intercenter electron permutations in complex multicenter systems. For collisions of atomic systems with an arbitrary type of interaction, general expressions are obtained for the transfer (T) and scattering (S) matrices in which intercenter electron permutations between overlapping nonorthogonal states belonging to different centers (atoms) are consistently taken into account. The problem of collision of alpha particles with lithiummore » atoms accompanied by the redistribution of electrons between centers is considered. The differential and total charge-exchange cross sections of lithium are calculated.« less

Kinematics and dynamics of vortex rings in a tube

NASA Technical Reports Server (NTRS)

Brasseur, J. G.

1979-01-01

Kinematic theory and flow visualization experiments were combined to examine the dynamic processes which control the evolution of vortex rings from very low to very high Reynolds numbers, and to assess the effects of the wall as a vortex ring travels up a tube. The kinematic relationships among the size, shape, speed, and strength of vortex rings in a tube were computed from the theory. Relatively simple flow visualization measurements were used to calculate the total circulation of a vortex rings at a given time. Using this method, the strength was computated and plotted as a function of time for experimentally produced vortex rings. Reynolds number relationships are established and quantitative differences among the three Reynolds number groups are discussed.

Optimization Design of Minimum Total Resistance Hull Form Based on CFD Method

NASA Astrophysics Data System (ADS)

Zhang, Bao-ji; Zhang, Sheng-long; Zhang, Hui

2018-06-01

In order to reduce the resistance and improve the hydrodynamic performance of a ship, two hull form design methods are proposed based on the potential flow theory and viscous flow theory. The flow fields are meshed using body-fitted mesh and structured grids. The parameters of the hull modification function are the design variables. A three-dimensional modeling method is used to alter the geometry. The Non-Linear Programming (NLP) method is utilized to optimize a David Taylor Model Basin (DTMB) model 5415 ship under the constraints, including the displacement constraint. The optimization results show an effective reduction of the resistance. The two hull form design methods developed in this study can provide technical support and theoretical basis for designing green ships.

Entanglement of purification in free scalar field theories

NASA Astrophysics Data System (ADS)

Bhattacharyya, Arpan; Takayanagi, Tadashi; Umemoto, Koji

2018-04-01

We compute the entanglement of purification (EoP) in a 2d free scalar field theory with various masses. This quantity measures correlations between two subsystems and is reduced to the entanglement entropy when the total system is pure. We obtain explicit numerical values by assuming minimal gaussian wave functionals for the purified states. We find that when the distance between the subsystems is large, the EoP behaves like the mutual information. However, when the distance is small, the EoP shows a characteristic behavior which qualitatively agrees with the conjectured holographic computation and which is different from that of the mutual information. We also study behaviors of mutual information in purified spaces and violations of monogamy/strong superadditivity.

Terahertz response of dipolar impurities in polar liquids: On anomalous dielectric absorption of protein solutions

NASA Astrophysics Data System (ADS)

Matyushov, Dmitry V.

2010-02-01

A theory of radiation absorption by dielectric mixtures is presented. The coarse-grained formulation is based on the wave-vector-dependent correlation functions of molecular dipoles of the host polar liquid and a density structure factor of the solutes. A nonlinear dependence of the dielectric absorption coefficient on the solute concentration is predicted and originates from the mutual polarization of the liquid surrounding the solutes by the collective field of the solute dipoles aligned along the radiation field. The theory is applied to terahertz absorption of hydrated saccharides and proteins. While the theory gives an excellent account of the observations for saccharides, without additional assumptions and fitting parameters, experimental absorption coefficient of protein solutions significantly exceeds theoretical calculations with dipole moment of the bare protein assigned to the solute and shows a peak against the protein concentration. A substantial polarization of protein’s hydration shell, resulting in a net dipole moment, is required to explain the disagreement between theory and experiment. When the correlation function of the total dipole moment of the protein with its hydration shell from numerical simulations is used in the analytical model, an absorption peak, qualitatively similar to that seen in experiment, is obtained. The existence and position of the peak are sensitive to the specifics of the protein-protein interactions. Numerical testing of the theory requires the combination of dielectric and small-angle scattering measurements. The calculations confirm that “elastic ferroelectric bag” of water shells observed in previous numerical simulations is required to explain terahertz dielectric measurements.

Asymptotically Free Gauge Theories. I

DOE R&D Accomplishments Database

Wilczek, Frank; Gross, David J.

1973-07-01

Asymptotically free gauge theories of the strong interactions are constructed and analyzed. The reasons for doing this are recounted, including a review of renormalization group techniques and their application to scaling phenomena. The renormalization group equations are derived for Yang-Mills theories. The parameters that enter into the equations are calculated to lowest order and it is shown that these theories are asymptotically free. More specifically the effective coupling constant, which determines the ultraviolet behavior of the theory, vanishes for large space-like momenta. Fermions are incorporated and the construction of realistic models is discussed. We propose that the strong interactions be mediated by a "color" gauge group which commutes with SU(3)xSU(3). The problem of symmetry breaking is discussed. It appears likely that this would have a dynamical origin. It is suggested that the gauge symmetry might not be broken, and that the severe infrared singularities prevent the occurrence of non-color singlet physical states. The deep inelastic structure functions, as well as the electron position total annihilation cross section are analyzed. Scaling obtains up to calculable logarithmic corrections, and the naive lightcone or parton model results follow. The problems of incorporating scalar mesons and breaking the symmetry by the Higgs mechanism are explained in detail.

Jacob's Ladder as Sketched by Escher: Assessing the Performance of Broadly Used Density Functionals on Transition Metal Surface Properties.

PubMed

Vega, Lorena; Ruvireta, Judit; Viñes, Francesc; Illas, Francesc

2018-01-09

The present work surveys the performance of various widely used density functional theory exchange-correlation (xc) functionals in describing observable surface properties of a total of 27 transition metals with face-centered cubic (fcc), body-centered cubic (bcc), or hexagonal close-packed (hcp) crystallographic structures. A total of 81 low Miller index surfaces were considered employing slab models. Exemplary xc functionals within the three first rungs of Jacob's ladder were considered, including the Vosko-Wilk-Nusair xc functional within the local density approximation, the Perdew-Burke-Ernzerhof (PBE) functional within the generalized gradient approximation (GGA), and the Tao-Perdew-Staroverov-Scuseria functional as a meta-GGA functional. Hybrids were excluded in the survey because they are known to fail in properly describing metallic systems. In addition, two variants of PBE were considered, PBE adapted for solids (PBEsol) and revised PBE (RPBE), aimed at improving adsorption energies. Interlayer atomic distances, surface energies, and surface work functions were chosen as the scrutinized properties. A comparison with available experimental data, including single-crystal and polycrystalline values, shows that no xc functional is best at describing all of the surface properties. However, in statistical mean terms the PBEsol xc functional is advised, while PBE is recommended when considering both bulk and surface properties. On the basis of the present results, a discussion of adapting GGA functionals to the treatment of metallic surfaces in an alternative way to meta-GGA or hybrids is provided.

Investigation of the electronic, magnetic and optical properties of newest carbon allotrope

NASA Astrophysics Data System (ADS)

Kazemi, Samira; Moradian, Rostam

2018-05-01

We investigate triple properties of monolayer pentagon graphene that include electronic, magnetic and optical properties based on density functional theory (DFT). Our results show that in the electronic and magnetic properties this structure with a direct energy gap of about 2.2 eV along Γ - Γ direction and total magnetic moment of 0.0013 μB per unit cell is almost a non-magnetic semiconductor. Also, its optical properties show that if this allotrope used in solar cell technology, its efficiency in the low energy will be better, because, in the range of energy, its loss energy function and reflectivity will be minimum.

Electromagnetic response of C 12 : A first-principles calculation

DOE PAGES

Lovato, A.; Gandolfi, S.; Carlson, J.; ...

2016-08-15

Here, the longitudinal and transverse electromagnetic response functions ofmore » $$^{12}$$C are computed in a ``first-principles'' Green's function Monte Carlo calculation, based on realistic two- and three-nucleon interactions and associated one- and two-body currents. We find excellent agreement between theory and experiment and, in particular, no evidence for the quenching of measured versus calculated longitudinal response. This is further corroborated by a re-analysis of the Coulomb sum rule, in which the contributions from the low-lying $$J^\\pi\\,$$=$$\\, 2^+$$, $0^+$ (Hoyle), and $4^+$ states in $$^{12}$$C are accounted for explicitly in evaluating the total inelastic strength.« less

The nature of the interlayer interaction in bulk and few-layer phosphorus

DOE PAGES

Shulenburger, Luke; Baczewski, A. D.; Zhu, Z.; ...

2015-11-02

Sensitive dependence of the electronic structure on the number of layers in few-layer phosphorene raises a question about the true nature of the interlayer interaction in so-called van der Waals (vdW) solids . We performed quantum Monte Carlo calculations and found that the interlayer interaction in bulk black phosphorus and related few-layer phosphorene is associated with a significant charge redistribution that is incompatible with purely dispersive forces and not captured by density functional theory calculations with different vdW corrected functionals. Lastly, these findings confirm the necessity of more sophisticated treatment of nonlocal electron correlation in total energy calculations.

The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus.

PubMed

Shulenburger, L; Baczewski, A D; Zhu, Z; Guan, J; Tománek, D

2015-12-09

Sensitive dependence of the electronic structure on the number of layers in few-layer phosphorene raises a question about the true nature of the interlayer interaction in so-called "van der Waals (vdW) solids". We performed quantum Monte Carlo calculations and found that the interlayer interaction in bulk black phosphorus and related few-layer phosphorene is associated with a significant charge redistribution that is incompatible with purely dispersive forces and not captured by density functional theory calculations with different vdW corrected functionals. These findings confirm the necessity of more sophisticated treatment of nonlocal electron correlation in total energy calculations.

Ab initio molecular simulations with numeric atom-centered orbitals

NASA Astrophysics Data System (ADS)

Blum, Volker; Gehrke, Ralf; Hanke, Felix; Havu, Paula; Havu, Ville; Ren, Xinguo; Reuter, Karsten; Scheffler, Matthias

2009-11-01

We describe a complete set of algorithms for ab initio molecular simulations based on numerically tabulated atom-centered orbitals (NAOs) to capture a wide range of molecular and materials properties from quantum-mechanical first principles. The full algorithmic framework described here is embodied in the Fritz Haber Institute "ab initio molecular simulations" (FHI-aims) computer program package. Its comprehensive description should be relevant to any other first-principles implementation based on NAOs. The focus here is on density-functional theory (DFT) in the local and semilocal (generalized gradient) approximations, but an extension to hybrid functionals, Hartree-Fock theory, and MP2/GW electron self-energies for total energies and excited states is possible within the same underlying algorithms. An all-electron/full-potential treatment that is both computationally efficient and accurate is achieved for periodic and cluster geometries on equal footing, including relaxation and ab initio molecular dynamics. We demonstrate the construction of transferable, hierarchical basis sets, allowing the calculation to range from qualitative tight-binding like accuracy to meV-level total energy convergence with the basis set. Since all basis functions are strictly localized, the otherwise computationally dominant grid-based operations scale as O(N) with system size N. Together with a scalar-relativistic treatment, the basis sets provide access to all elements from light to heavy. Both low-communication parallelization of all real-space grid based algorithms and a ScaLapack-based, customized handling of the linear algebra for all matrix operations are possible, guaranteeing efficient scaling (CPU time and memory) up to massively parallel computer systems with thousands of CPUs.

Track structure in radiation biology: theory and applications.

PubMed

Nikjoo, H; Uehara, S; Wilson, W E; Hoshi, M; Goodhead, D T

1998-04-01

A brief review is presented of the basic concepts in track structure and the relative merit of various theoretical approaches adopted in Monte-Carlo track-structure codes are examined. In the second part of the paper, a formal cluster analysis is introduced to calculate cluster-distance distributions. Total experimental ionization cross-sections were least-square fitted and compared with the calculation by various theoretical methods. Monte-Carlo track-structure code Kurbuc was used to examine and compare the spectrum of the secondary electrons generated by using functions given by Born-Bethe, Jain-Khare, Gryzinsky, Kim-Rudd, Mott and Vriens' theories. The cluster analysis in track structure was carried out using the k-means method and Hartigan algorithm. Data are presented on experimental and calculated total ionization cross-sections: inverse mean free path (IMFP) as a function of electron energy used in Monte-Carlo track-structure codes; the spectrum of secondary electrons generated by different functions for 500 eV primary electrons; cluster analysis for 4 MeV and 20 MeV alpha-particles in terms of the frequency of total cluster energy to the root-mean-square (rms) radius of the cluster and differential distance distributions for a pair of clusters; and finally relative frequency distribution for energy deposited in DNA, single-strand break and double-strand breaks for 10MeV/u protons, alpha-particles and carbon ions. There are a number of Monte-Carlo track-structure codes that have been developed independently and the bench-marking presented in this paper allows a better choice of the theoretical method adopted in a track-structure code to be made. A systematic bench-marking of cross-sections and spectra of the secondary electrons shows differences between the codes at atomic level, but such differences are not significant in biophysical modelling at the macromolecular level. Clustered-damage evaluation shows: that a substantial proportion of dose ( 30%) is deposited by low-energy electrons; the majority of DNA damage lesions are of simple type; the complexity of damage increases with increased LET, while the total yield of strand breaks remains constant; and at high LET values nearly 70% of all double-strand breaks are of complex type.

Current conserving theory at the operator level

NASA Astrophysics Data System (ADS)

Yuan, Jiangtao; Wang, Yin; Wang, Jian

The basic assumption of quantum transport in mesoscopic systems is that the total charge inside the scattering region is zero. This means that the potential deep inside reservoirs is effectively screened and therefore the electric field at interface of scattering region is zero. Thus the current conservation condition can be satisfied automatically which is an important condition in mesoscopic transport. So far the current conserving ac theory is well developed by considering the displacement current which is due to Coulomb interaction if we just focus on the average current. However, the frequency dependent shot noise does not satisfy the conservation condition since we do not consider the current conservation at the operator level. In this work, we formulate a generalized current conserving theory at the operator level using non-equilibrium Green's function theory which could be applied to both average current and frequency dependent shot noise. A displacement operator is derived for the first time so that the frequency dependent correlation of displacement currents could be investigated. Moreover, the equilibrium shot noise is investigated and a generalized fluctuation-dissipation relationship is presented.

The macrodynamics of international migration as a sociocultural diffusion process. Part A: theory.

PubMed

Diamantides, N D

1992-11-01

"This study formulates a model of the macrodynamics of international migration using a differential equation to capture the push-pull forces that propel it. The model's architecture rests on the functioning of information feedback between settled friends and family at the destination and potential emigrants at the origin." The author tests the model using data on Greek emigration to the United States since 1820 and on total emigration from Cyprus since 1946. excerpt

Some elements of a theory of multidimensional complex variables. I - General theory. II - Expansions of analytic functions and application to fluid flows

NASA Technical Reports Server (NTRS)

Martin, E. Dale

1989-01-01

The paper introduces a new theory of N-dimensional complex variables and analytic functions which, for N greater than 2, is both a direct generalization and a close analog of the theory of ordinary complex variables. The algebra in the present theory is a commutative ring, not a field. Functions of a three-dimensional variable were defined and the definition of the derivative then led to analytic functions.

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

NASA Astrophysics Data System (ADS)

Xia, Junchao; Carter, Emily

2014-03-01

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

Stationary statistical theory of two-surface multipactor regarding all impacts for efficient threshold analysis

NASA Astrophysics Data System (ADS)

Lin, Shu; Wang, Rui; Xia, Ning; Li, Yongdong; Liu, Chunliang

2018-01-01

Statistical multipactor theories are critical prediction approaches for multipactor breakdown determination. However, these approaches still require a negotiation between the calculation efficiency and accuracy. This paper presents an improved stationary statistical theory for efficient threshold analysis of two-surface multipactor. A general integral equation over the distribution function of the electron emission phase with both the single-sided and double-sided impacts considered is formulated. The modeling results indicate that the improved stationary statistical theory can not only obtain equally good accuracy of multipactor threshold calculation as the nonstationary statistical theory, but also achieve high calculation efficiency concurrently. By using this improved stationary statistical theory, the total time consumption in calculating full multipactor susceptibility zones of parallel plates can be decreased by as much as a factor of four relative to the nonstationary statistical theory. It also shows that the effect of single-sided impacts is indispensable for accurate multipactor prediction of coaxial lines and also more significant for the high order multipactor. Finally, the influence of secondary emission yield (SEY) properties on the multipactor threshold is further investigated. It is observed that the first cross energy and the energy range between the first cross and the SEY maximum both play a significant role in determining the multipactor threshold, which agrees with the numerical simulation results in the literature.

An ab initio study on the four electronically lowest-lying states of CH 2 using the state-averaged complete active space second-order configuration interaction method

NASA Astrophysics Data System (ADS)

Yamaguchi, Yukio; Schaefer, Henry F., III

1997-12-01

Four electronically lowest-lying ( X˜ 3B 1, ã 1A 1, b˜ 1B 1, and c˜ 1A 1) states of CH 2 have been investigated systematically using ab initio electronic structure theory. Complete active space (CAS) self-consistent-field (SCF) second-order configuration interaction (SOCI) and state-averaged (SA) CASSCF-SOCI levels of theory have been employed. The CASSCF reference wave function was constructed by minimizing the total energy of a specified state, while the SACASSCF reference wave function was obtained by minimizing the equally weighted total energy of the four ( X˜ 3B 1, ã 1A 1, b˜ 1B 1, and c˜ 1A 1) states. The third excited state ( c˜ 1A 1 or 2 1A 1) is of particular theoretical interest because it is represented by the second root of CASSCF and SOCI Hamiltonian matrices. Theoretical treatments of states not the lowest of their symmetry require special attention due to their tendency of variational collapse to the lower-lying state(s). For these four lowest-lying states total energies and physical properties including dipole moments, harmonic vibrational frequencies, and associated infrared (IR) intensities were determined and compared with the results from the configuration interaction with single and double excitations (CISD) method and available experimental values. The CASSCF-SOCI method should provide the most reliable energetics and physical properties in the present study owing to its fully variational nature in the molecular orbital (MO) and CI spaces for a given state. It is demonstrated that the SACASSCF-SOCI wave functions produce results which are quite consistent with those from the CASSCF-SOCI method. Thus significantly increased application of the SACASSCF-SOCI method to the excited states of a wide variety of molecular systems is expected.

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

PubMed

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

2013-09-14

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

Carrying capacity in a heterogeneous environment with habitat connectivity.

PubMed

Zhang, Bo; Kula, Alex; Mack, Keenan M L; Zhai, Lu; Ryce, Arrix L; Ni, Wei-Ming; DeAngelis, Donald L; Van Dyken, J David

2017-09-01

A large body of theory predicts that populations diffusing in heterogeneous environments reach higher total size than if non-diffusing, and, paradoxically, higher size than in a corresponding homogeneous environment. However, this theory and its assumptions have not been rigorously tested. Here, we extended previous theory to include exploitable resources, proving qualitatively novel results, which we tested experimentally using spatially diffusing laboratory populations of yeast. Consistent with previous theory, we predicted and experimentally observed that spatial diffusion increased total equilibrium population abundance in heterogeneous environments, with the effect size depending on the relationship between r and K. Refuting previous theory, however, we discovered that homogeneously distributed resources support higher total carrying capacity than heterogeneously distributed resources, even with species diffusion. Our results provide rigorous experimental tests of new and old theory, demonstrating how the traditional notion of carrying capacity is ambiguous for populations diffusing in spatially heterogeneous environments. © 2017 John Wiley & Sons Ltd/CNRS.

Carrying capacity in a heterogeneous environment with habitat connectivity

USGS Publications Warehouse

Zhang, Bo; Kula, Alex; Mack, Keenan M.L.; Zhai, Lu; Ryce, Arrix L.; Ni, Wei-Ming; DeAngelis, Donald L.; Van Dyken, J. David

2017-01-01

A large body of theory predicts that populations diffusing in heterogeneous environments reach higher total size than if non-diffusing, and, paradoxically, higher size than in a corresponding homogeneous environment. However, this theory and its assumptions have not been rigorously tested. Here, we extended previous theory to include exploitable resources, proving qualitatively novel results, which we tested experimentally using spatially diffusing laboratory populations of yeast. Consistent with previous theory, we predicted and experimentally observed that spatial diffusion increased total equilibrium population abundance in heterogeneous environments, with the effect size depending on the relationship between r and K. Refuting previous theory, however, we discovered that homogeneously distributed resources support higher total carrying capacity than heterogeneously distributed resources, even with species diffusion. Our results provide rigorous experimental tests of new and old theory, demonstrating how the traditional notion of carrying capacity is ambiguous for populations diffusing in spatially heterogeneous environments.

Relativistic Zeroth-Order Regular Approximation Combined with Nonhybrid and Hybrid Density Functional Theory: Performance for NMR Indirect Nuclear Spin-Spin Coupling in Heavy Metal Compounds.

PubMed

Moncho, Salvador; Autschbach, Jochen

2010-01-12

A benchmark study for relativistic density functional calculations of NMR spin-spin coupling constants has been performed. The test set contained 47 complexes with heavy metal atoms (W, Pt, Hg, Tl, Pb) with a total of 88 coupling constants involving one or two heavy metal atoms. One-, two-, three-, and four-bond spin-spin couplings have been computed at different levels of theory (nonhybrid vs hybrid DFT, scalar vs two-component relativistic). The computational model was based on geometries fully optimized at the BP/TZP scalar relativistic zeroth-order regular approximation (ZORA) and the conductor-like screening model (COSMO) to include solvent effects. The NMR computations also employed the continuum solvent model. Computations in the gas phase were performed in order to assess the importance of the solvation model. The relative median deviations between various computational models and experiment were found to range between 13% and 21%, with the highest-level computational model (hybrid density functional computations including scalar plus spin-orbit relativistic effects, the COSMO solvent model, and a Gaussian finite-nucleus model) performing best.

A Framework to Assist Health Professionals in Recommending High-Quality Apps for Supporting Chronic Disease Self-Management: Illustrative Assessment of Type 2 Diabetes Apps.

PubMed

Hale, Kelli; Capra, Sandra; Bauer, Judith

2015-09-14

This paper presents an approach to assist health professionals in recommending high quality apps for supporting chronic disease self-management. Most app reviews focus on popularity, aesthetics, functionality, usability, and information quality. There is no doubt these factors are important in selecting trustworthy apps which are appealing to users, but behavioral theory may be also be useful in matching the apps to user needs. The framework developed aims to be methodologically sound, capable of selecting popular apps which include content covered by evidence-based programs, consistent with behavioral theory, as well as a patient-centered approach for matching apps to patients' individual needs. A single disease-type 2 diabetes-was selected to illustrate how the framework can be applied as this was deemed to represent the types of strategies used in many chronic diseases. A systematic approach based on behavioral theory and recommendations from best practice guidelines was developed for matching apps to patients' needs. In March 2014, a series of search strategies was used to identify top-rated iPhone and Android health apps, representing 29 topics from five categories of type 2 diabetes self-management strategies. The topics were chosen from published international guidelines for the management of diabetes. The senior author (KH) assessed the most popular apps found that addressed these topics using the Behavioral Theory Content Survey (BTS), which is based on traditional behavioral theory. A tool to assist decision making when using apps was developed and trialed with health professionals for ease of use and understanding. A total of 14 apps were assessed representing all five topic categories of self-management. Total theoretical scores (BTS scores) were less than 50 on a 100-point scale for all apps. Each app scored less than 50% of the total possible BTS score for all four behavioral theories and for most of the 20 behavioral strategies; however, apps scored higher than 50% of the total possible BTS score for specific strategies related to their primary focus. Our findings suggest that the apps studied would be more effective when used in conjunction with therapy than as stand-alone apps. Apps were categorized according to topic and core intervention strategies. A framework for matching apps to identified patient needs was developed based on app categorization and principles of patient-centered care. The approach was well accepted and understood by a convenience sample of health practitioners. The framework presented can be used by health practitioners to better match apps with client needs. Some apps incorporate highly interactive strategies of behavioral theory, and when used as an adjunct may increase patient participation and the effectiveness of therapy.

Reliable energy level alignment at physisorbed molecule-metal interfaces from density functional theory.

PubMed

Egger, David A; Liu, Zhen-Fei; Neaton, Jeffrey B; Kronik, Leeor

2015-04-08

A key quantity for molecule-metal interfaces is the energy level alignment of molecular electronic states with the metallic Fermi level. We develop and apply an efficient theoretical method, based on density functional theory (DFT) that can yield quantitatively accurate energy level alignment information for physisorbed metal-molecule interfaces. The method builds on the "DFT+Σ" approach, grounded in many-body perturbation theory, which introduces an approximate electron self-energy that corrects the level alignment obtained from conventional DFT for missing exchange and correlation effects associated with the gas-phase molecule and substrate polarization. Here, we extend the DFT+Σ approach in two important ways: first, we employ optimally tuned range-separated hybrid functionals to compute the gas-phase term, rather than rely on GW or total energy differences as in prior work; second, we use a nonclassical DFT-determined image-charge plane of the metallic surface to compute the substrate polarization term, rather than the classical DFT-derived image plane used previously. We validate this new approach by a detailed comparison with experimental and theoretical reference data for several prototypical molecule-metal interfaces, where excellent agreement with experiment is achieved: benzene on graphite (0001), and 1,4-benzenediamine, Cu-phthalocyanine, and 3,4,9,10-perylene-tetracarboxylic-dianhydride on Au(111). In particular, we show that the method correctly captures level alignment trends across chemical systems and that it retains its accuracy even for molecules for which conventional DFT suffers from severe self-interaction errors.

Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory

PubMed Central

2015-01-01

A key quantity for molecule–metal interfaces is the energy level alignment of molecular electronic states with the metallic Fermi level. We develop and apply an efficient theoretical method, based on density functional theory (DFT) that can yield quantitatively accurate energy level alignment information for physisorbed metal–molecule interfaces. The method builds on the “DFT+Σ” approach, grounded in many-body perturbation theory, which introduces an approximate electron self-energy that corrects the level alignment obtained from conventional DFT for missing exchange and correlation effects associated with the gas-phase molecule and substrate polarization. Here, we extend the DFT+Σ approach in two important ways: first, we employ optimally tuned range-separated hybrid functionals to compute the gas-phase term, rather than rely on GW or total energy differences as in prior work; second, we use a nonclassical DFT-determined image-charge plane of the metallic surface to compute the substrate polarization term, rather than the classical DFT-derived image plane used previously. We validate this new approach by a detailed comparison with experimental and theoretical reference data for several prototypical molecule–metal interfaces, where excellent agreement with experiment is achieved: benzene on graphite (0001), and 1,4-benzenediamine, Cu-phthalocyanine, and 3,4,9,10-perylene-tetracarboxylic-dianhydride on Au(111). In particular, we show that the method correctly captures level alignment trends across chemical systems and that it retains its accuracy even for molecules for which conventional DFT suffers from severe self-interaction errors. PMID:25741626

Self-consistent many-electron theory of electron work functions and surface potential characteristics for selected metals

NASA Technical Reports Server (NTRS)

Smith, J. R.

1969-01-01

Electron work functions, surface potentials, and electron number density distributions and electric fields in the surface region of 26 metals were calculated from first principles within the free electron model. Calculation proceeded from an expression of the total energy as a functional of the electron number density, including exchange and correlation energies, as well as a first inhomogeneity term. The self-consistent solution was obtained via a variational procedure. Surface barriers were due principally to many-body effects; dipole barriers were small only for some alkali metals, becoming quite large for the transition metals. Surface energies were inadequately described by this model, which neglects atomistic effects. Reasonable results were obtained for electron work functions and surface potential characteristics, maximum electron densities varying by a factor of over 60.

Evaluating the validity of the Work Role Functioning Questionnaire (Canadian French version) using classical test theory and item response theory.

PubMed

Hong, Quan Nha; Coutu, Marie-France; Berbiche, Djamal

2017-01-01

The Work Role Functioning Questionnaire (WRFQ) was developed to assess workers' perceived ability to perform job demands and is used to monitor presenteeism. Still few studies on its validity can be found in the literature. The purpose of this study was to assess the items and factorial composition of the Canadian French version of the WRFQ (WRFQ-CF). Two measurement approaches were used to test the WRFQ-CF: Classical Test Theory (CTT) and non-parametric Item Response Theory (IRT). A total of 352 completed questionnaires were analyzed. A four-factor and three-factor model models were tested and shown respectively good fit with 14 items (Root Mean Square Error of Approximation (RMSEA) = 0.06, Standardized Root Mean Square Residual (SRMR) = 0.04, Bentler Comparative Fit Index (CFI) = 0.98) and with 17 items (RMSEA = 0.059, SRMR = 0.048, CFI = 0.98). Using IRT, 13 problematic items were identified, of which 9 were common with CTT. This study tested different models with fewer problematic items found in a three-factor model. Using a non-parametric IRT and CTT for item purification gave complementary results. IRT is still scarcely used and can be an interesting alternative method to enhance the quality of a measurement instrument. More studies are needed on the WRFQ-CF to refine its items and factorial composition.

Thermal Pairing in Nuclei

NASA Astrophysics Data System (ADS)

Dang, Nguyen Dinh

2008-04-01

The modified Hartree-Fock-Bogoliubov (MHFB) theory at finite temperature is derived for finite nuclei.1 In the limit of constant pairing parameter, the MHFB theory yields the modified BCS (MBCS) theory.2 These are the microscopic theories that can describe the crossover region at temperature T around the critical value Tc of the BCS superfluid-normal (SN) phase transition. By requiring the unitarity conservation of the particle-density matrix, the derivation of these theories is achieved by constructing a modified quasiparticle density matrix, where the fluctuation of the quasiparticle number is microscopically built in. This matrix can be directly obtained from the usual quasiparticle-density matrix by applying the secondary Bogoliubov transformation, which includes the quasiparticle occupation number. The calculations of the thermal pairing gap, total energy, heat capacity, quasiparticle and pairing correlation functions were carried out within MBCS theory for the Richardson model3 as well as realistic single-particle spectra. The Richardson model under consideration has varying Ω equidistant levels and N particles with a level distant equal to 1 MeV. It is shown that the limitation of the configuration space sets a limiting temperature TM up to which the MBCS theory can be applied. Enlarging the space in the half-filled case (Ω = N) by one valence level (Ω = N + 1) extends TM to a much higher temperature so that the predictions by the MBCS theory can be compared directly with the exact results up to T ~ 4 - 5 MeV even for small N. The MBCS gap does not collapse, but decreases monotonously with increasing T. The total energy and heat capacity predicted by the MBCS theory are closer to the exact results than those predicted by the BCS theory, especially in the region of the SN phase transition predicted within the BCS theory. The discontinuity in the BCS heat capacity at the critical temperature Tc is smoothed out within the MBCS theory, especially for small N, showing the disappearance of SN phase transition in very light systems. With increasing N the peak at Tc in the heat capacity becomes more pronounced, showing a phase-transition-like behavior in heavy systems. The effect of approximated particle-number projection using the Lipkin-Nogami method is also discussed. An application of the MBCS theory to the description of the damping of giant dipole resonances (GDR) in hot nuclei shows that, because of the existence of the pseudo gap, the GDR width remains nearly constant at temperatures up to around 1 MeV in tin isotopes in good agreement with the recent experimental systematic.4

Nonthermal Quantum Channels as a Thermodynamical Resource.

PubMed

Navascués, Miguel; García-Pintos, Luis Pedro

2015-07-03

Quantum thermodynamics can be understood as a resource theory, whereby thermal states are free and the only allowed operations are unitary transformations commuting with the total Hamiltonian of the system. Previous literature on the subject has just focused on transformations between different state resources, overlooking the fact that quantum operations which do not commute with the total energy also constitute a potentially valuable resource. In this Letter, given a number of nonthermal quantum channels, we study the problem of how to integrate them in a thermal engine so as to distill a maximum amount of work. We find that, in the limit of asymptotically many uses of each channel, the distillable work is an additive function of the considered channels, computable for both finite dimensional quantum operations and bosonic channels. We apply our results to bound the amount of distillable work due to the natural nonthermal processes postulated in the Ghirardi-Rimini-Weber (GRW) collapse model. We find that, although GRW theory predicts the possibility of extracting work from the vacuum at no cost, the power which a collapse engine could, in principle, generate is extremely low.

Nonthermal Quantum Channels as a Thermodynamical Resource

NASA Astrophysics Data System (ADS)

Navascués, Miguel; García-Pintos, Luis Pedro

2015-07-01

Quantum thermodynamics can be understood as a resource theory, whereby thermal states are free and the only allowed operations are unitary transformations commuting with the total Hamiltonian of the system. Previous literature on the subject has just focused on transformations between different state resources, overlooking the fact that quantum operations which do not commute with the total energy also constitute a potentially valuable resource. In this Letter, given a number of nonthermal quantum channels, we study the problem of how to integrate them in a thermal engine so as to distill a maximum amount of work. We find that, in the limit of asymptotically many uses of each channel, the distillable work is an additive function of the considered channels, computable for both finite dimensional quantum operations and bosonic channels. We apply our results to bound the amount of distillable work due to the natural nonthermal processes postulated in the Ghirardi-Rimini-Weber (GRW) collapse model. We find that, although GRW theory predicts the possibility of extracting work from the vacuum at no cost, the power which a collapse engine could, in principle, generate is extremely low.

First-Principles Study of the Electronic Structure and Bonding Properties of X8C46 and X8B6C40 (X: Li, Na, Mg, Ca) Carbon Clathrates

NASA Astrophysics Data System (ADS)

KoleŻyński, Andrzej; Szczypka, Wojciech

2016-03-01

Results from theoretical analysis of the crystal structure, electronic structure, and bonding properties of C46 and B6C40 carbon clathrates doped with selected alkali and alkaline earth metals cations (Li, Na, Mg, Ca) are presented. The ab initio calculations were performed by means of the WIEN2k package (full potential linearized augmented plane wave method (FP-LAPW) within density functional theory (DFT)) with PBESol and modified Becke-Johnson exchange-correlation potentials used in geometry optimization and electronic structure calculations, respectively. The bonding properties were analyzed by applying Bader's quantum theory of atoms in molecules formalism to the topological properties of total electron density obtained from ab initio calculations. Analysis of the results obtained (i.a. equilibrium geometry, equation of state, cohesive energy, band structure, density of states—both total and projected on to particular atoms, and topological properties of bond critical points and net charges of topological atoms) is presented in detail.

Executive functions and theory of mind as predictors of social adjustment in childhood traumatic brain injury.

PubMed

Robinson, Kristen E; Fountain-Zaragoza, Stephanie; Dennis, Maureen; Taylor, H Gerry; Bigler, Erin D; Rubin, Kenneth; Vannatta, Kathryn; Gerhardt, Cynthia A; Stancin, Terry; Yeates, Keith Owen

2014-11-15

This study examined whether executive function and theory of mind mediate the effects of pediatric traumatic brain injury (TBI) on social adjustment, relative to children with orthopedic injury (OI). Participants included 19 children with severe TBI, 41 children with complicated mild/moderate TBI, and 57 children with OI. They completed measures of executive function, as well as cognitive, affective, and conative theory of mind. Parents provided ratings of children's social adjustment. Children with severe TBI performed more poorly than children with OI on executive function and theory of mind tasks and were rated by parents as having more behavioral symptoms and worse communication and social skills. Executive function and theory of mind were positively correlated with social skills and communication skills, and negatively correlated with behavioral symptoms. In multiple mediator models, theory of mind and executive function were not significant direct predictors of any measure of social adjustment, but mediated the association between injury and adjustment for children with severe TBI. Theory of mind was a significant independent mediator when predicting social skills, but executive function was not. TBI in children, particularly severe injury, is associated with poor social adjustment. The impact of TBI on children's social adjustment is likely mediated by its effects on executive function and theory of mind.

Executive Functions and Theory of Mind as Predictors of Social Adjustment in Childhood Traumatic Brain Injury

PubMed Central

Fountain-Zaragoza, Stephanie; Dennis, Maureen; Taylor, H. Gerry; Bigler, Erin D.; Rubin, Kenneth; Vannatta, Kathryn; Gerhardt, Cynthia A.; Stancin, Terry; Yeates, Keith Owen

2014-01-01

Abstract This study examined whether executive function and theory of mind mediate the effects of pediatric traumatic brain injury (TBI) on social adjustment, relative to children with orthopedic injury (OI). Participants included 19 children with severe TBI, 41 children with complicated mild/moderate TBI, and 57 children with OI. They completed measures of executive function, as well as cognitive, affective, and conative theory of mind. Parents provided ratings of children's social adjustment. Children with severe TBI performed more poorly than children with OI on executive function and theory of mind tasks and were rated by parents as having more behavioral symptoms and worse communication and social skills. Executive function and theory of mind were positively correlated with social skills and communication skills, and negatively correlated with behavioral symptoms. In multiple mediator models, theory of mind and executive function were not significant direct predictors of any measure of social adjustment, but mediated the association between injury and adjustment for children with severe TBI. Theory of mind was a significant independent mediator when predicting social skills, but executive function was not. TBI in children, particularly severe injury, is associated with poor social adjustment. The impact of TBI on children's social adjustment is likely mediated by its effects on executive function and theory of mind. PMID:25003478

Contribution of dielectric screening to the total capacitance of few-layer graphene electrodes

DOE PAGES

Zhan, Cheng; Jiang, De-en

2016-02-17

We apply joint density functional theory (JDFT), which treats the electrode/electrolyte interface self-consistently, to an electric double-layer capacitor (EDLC) based on few-layer graphene electrodes. The JDFT approach allows us to quantify a third contribution to the total capacitance beyond quantum capacitance (C Q) and EDL capacitance (C EDL). This contribution arises from the dielectric screening of the electric field by the surface of the few-layer graphene electrode, and we therefore term it the dielectric capacitance (C Dielec). We find that C Dielec becomes significant in affecting the total capacitance when the number of graphene layers in the electrode is moremore » than three. In conclusion, our investigation sheds new light on the significance of the electrode dielectric screening on the capacitance of few-layer graphene electrodes.« less

A note on the accuracy of KS-DFT densities

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

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.

Deep anistropic shell program for tire analysis

NASA Technical Reports Server (NTRS)

Andersen, C. M.

1981-01-01

A finite element program was constructed to model the mechanical response of a tire, treated as a deep anisotropic shell, to specified static loads. The program is based on a Sanders Budiansky type shell theory with the effects of transverse shear deformation and bending-extensional coupling included. A displacement formulation is used together with a total Lagrangian description of the deformation. Sixteen-node quadrilateral elements with bicubic shape functions are employed. The Noor basis reduction technique and various type of symmetry considerations serve to improve the computational efficiency.

SLOW-NEUTRON SCATTERING BY MOLECULES OF LIQUID METHANE

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

Rogalska, Z.

1962-10-01

The total slow neutron scattering cross section of liquid methane molecules as a function of neutron energy was measured. Agreement between experimental results and the theoretical curve, calculated on the basis of the Krieger and Nelkin theory for gaseous methane, was found. The most reasonable interpretation of this agreement was attributed to the fact that there exists a free rotation of molecules in liquid methane. It might be concluded that a free rotation is maintained at the transition from gas to liquid. (auth)

Origin of Spinel Nanocheckerboards via First Principles

NASA Astrophysics Data System (ADS)

Kornbluth, Mordechai; Marianetti, Chris A.

2015-06-01

Self-organizing nanocheckerboards have been experimentally fabricated in Mn-based spinels but have not yet been explained with first principles. Using density-functional theory, we explain the phase diagram of the ZnMnxGa2 -xO4 system and the origin of nanocheckerboards. We predict total phase separation at zero temperature and then show the combination of kinetics, thermodynamics, and Jahn-Teller physics that generates the system's observed behavior. We find that the {011 } surfaces are strongly preferred energetically, which mandates checkerboard ordering by purely geometrical considerations.

Ab initio study of the composite phase diagram of Ni-Mn-Ga shape memory alloys

NASA Astrophysics Data System (ADS)

Sokolovskaya, Yu. A.; Sokolovskiy, V. V.; Zagrebin, M. A.; Buchelnikov, V. D.; Zayak, A. T.

2017-07-01

The magnetic and structural properties of a series of nonstoichiometric Ni-Mn-Ga Heusler alloys are theoretically investigated in terms of the density functional theory. Nonstoichiometry is formed in the coherent potential approximation. Concentration dependences of the equilibrium lattice parameter, the bulk modulus, and the total magnetic moment are obtained and projected onto the ternary phase diagram of the alloys. The stable crystalline structures and the magnetic configurations of the austenitic phase are determined.

Quantification of the Relationship between Surrogate Fuel Structure and Performance

DTIC Science & Technology

2012-07-31

order to account for know deficiencies [18]. The frequencies are then used to calculate the zero point energy ( ZPE ). In the G3 theory HF/6-31G* was used...for the ZPE and the new procedure is likely to be more reliable. Also in contrast to previous G series composite methods, the Hartree–Fock energy...The total energy is obtained by adding the previously calculated ZPE . Durant and Rohlfing [38] reported that B3LYP density functional methods provide

Cesium under pressure: First-principles calculation of the bcc-to-fcc phase transition

NASA Astrophysics Data System (ADS)

Carlesi, S.; Franchini, A.; Bortolani, V.; Martinelli, S.

1999-05-01

In this paper we present the ab initio calculation of the structural properties of cesium under pressure. The calculation of the total energy is done in the local-density approximation of density-functional theory, using a nonlocal pseudopotential including the nonlinear core corrections proposed by Louie et al. The calculation of the pressure-volume diagram for both bcc and fcc structures allows us to prove that the transition from bcc to fcc structure is a first-order transition.

Collisional and dynamical processes in moon and planet formation

NASA Technical Reports Server (NTRS)

1979-01-01

The collisional and dynamical processes in moon and planet formation are discussed. A hydrodynamic code of collision calculations, the orbital element changes due to gravitational scattering, a validation of the mass shifting algorithm, a theory of rotations, and the origin of asteroids are studied. A numerical model of planet growth is discussed and a methodology to evaluate the rate at which megaregolith increases its depth as a function of total accumulate number of impacts on an initially smooth, coherent surface is described.

Executive functioning predicts reading, mathematics, and theory of mind during the elementary years.

PubMed

Cantin, Rachelle H; Gnaedinger, Emily K; Gallaway, Kristin C; Hesson-McInnis, Matthew S; Hund, Alycia M

2016-06-01

The goal of this study was to specify how executive functioning components predict reading, mathematics, and theory of mind performance during the elementary years. A sample of 93 7- to 10-year-old children completed measures of working memory, inhibition, flexibility, reading, mathematics, and theory of mind. Path analysis revealed that all three executive functioning components (working memory, inhibition, and flexibility) mediated age differences in reading comprehension, whereas age predicted mathematics and theory of mind directly. In addition, reading mediated the influence of executive functioning components on mathematics and theory of mind, except that flexibility also predicted mathematics directly. These findings provide important details about the development of executive functioning, reading, mathematics, and theory of mind during the elementary years. Copyright © 2016 Elsevier Inc. All rights reserved.

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

Huang, Li; Wang, Yilin; Werner, Philipp

Understanding the electronic properties of actinide oxides under pressure poses a great challenge for experimental and theoretical studies. Here, we investigate the electronic structure of cubic phase uranium dioxide at different volumes using a combination of density functional theory and dynamical mean-field theory. The ab initio calculations predict an orbital-selective insulator-metal transition at a moderate pressure of ~45 GPa. At this pressure the uranium's 5f 5/2 state becomes metallic, while the 5f 7/2 state remains insulating up to about 60 GPa. In the metallic state, we observe a rapid decrease of the 5f occupation and total angular momentum with pressure.more » Simultaneously, the so-called "Zhang-Rice state", which is of predominantly 5f 5/2 character, quickly disappears after the transition into the metallic phase.« less

Substrate-induced reduction of graphene thermal conductivity

NASA Astrophysics Data System (ADS)

Koniakhin, S. V.; Utesov, O. I.; Terterov, I. N.; Nalitov, A. V.

2017-01-01

We develop a theory of heat conductivity in supported graphene, accounting for coherent phonon scattering on disorder induced by an amorphous substrate. We derive spectra for in-plane and out-of-plane phonons in the framework of Green's function approach. The energy parameters of the theory are obtained using molecular dynamics simulations for graphene on a SiO2 substrate. The heat conductivity is calculated by the Boltzmann transport equation. We find that the interaction with the substrate drastically reduces the phonon lifetime and completely suppresses the contribution of flexural (ZA) phonons to the heat conductivity. As a result, the total heat conductivity is reduced by several times, which matches with the tendency observed in the available experimental data. The considered effect is important for managing the thermal properties of graphene-based electronic devices.

Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions.

PubMed

Boström, Jonas; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland

2009-06-09

The accuracy of auxiliary basis sets derived by Cholesky decompositions of the electron repulsion integrals is assessed in a series of benchmarks on total ground state energies and dipole moments of a large test set of molecules. The test set includes molecules composed of atoms from the first three rows of the periodic table as well as transition metals. The accuracy of the auxiliary basis sets are tested for the 6-31G**, correlation consistent, and atomic natural orbital basis sets at the Hartree-Fock, density functional theory, and second-order Møller-Plesset levels of theory. By decreasing the decomposition threshold, a hierarchy of auxiliary basis sets is obtained with accuracies ranging from that of standard auxiliary basis sets to that of conventional integral treatments.

Stress analysis of the cracked-lap-shear specimen - An ASTM round-robin

NASA Technical Reports Server (NTRS)

Johnson, W. S.

1987-01-01

This ASTM Round Robin was conducted to evaluate the state of the art in stress analysis of adhesively bonded joint specimens. Specifically, the participants were asked to calculate the strain-energy-release rate for two different geometry cracked lap shear (CLS) specimens at four different debond lengths. The various analytical techniques consisted of 2- and 3-dimensional finite element analysis, beam theory, plate theory, and a combination of beam theory and finite element analysis. The results were examined in terms of the total strain-energy-release rate and the mode I to mode II ratio as a function of debond length for each specimen geometry. These results basically clustered into two groups: geometric linear or geometric nonlinear analysis. The geometric nonlinear analysis is required to properly analyze the CLS specimens. The 3-D finite element analysis gave indications of edge closure plus some mode III loading. Each participant described his analytical technique and results. Nine laboratories participated.

Stress analysis of the cracked lap shear specimens: An ASTM round robin

NASA Technical Reports Server (NTRS)

Johnson, W. S.

1986-01-01

This ASTM Round Robin was conducted to evaluate the state of the art in stress analysis of adhesively bonded joint specimens. Specifically, the participants were asked to calculate the strain-energy-release rate for two different geometry cracked lap shear (CLS) specimens at four different debond lengths. The various analytical techniques consisted of 2- and 3-dimensional finite element analysis, beam theory, plate theory, and a combination of beam theory and finite element analysis. The results were examined in terms of the total strain-energy-release rate and the mode I to mode II ratio as a function of debond length for each specimen geometry. These results basically clustered into two groups: geometric linear or geometric nonlinear analysis. The geometric nonlinear analysis is required to properly analyze the CLS specimens. The 3-D finite element analysis gave indications of edge closure plus some mode III loading. Each participant described his analytical technique and results. Nine laboratories participated.

Restoring integrity—A grounded theory of coping with a fast track surgery programme

PubMed Central

Jørgensen, Lene Bastrup; Fridlund, Bengt

2016-01-01

Aims and objectives The aim of this study was to generate a theory conceptualizing and explaining behavioural processes involved in coping in order to identify the predominant coping types and coping type-specific features. Background Patients undergoing fast track procedures do not experience a higher risk of complications, readmission, or mortality. However, such programmes presuppose an increasing degree of patient involvement, placing high educational, physical, and mental demands on the patients. There is a lack of knowledge about how patients understand and cope with fast track programmes. Design The study design used classical grounded theory. Methods The study used a multimodal approach with qualitative and quantitative data sets from 14 patients. Results Four predominant types of coping, with distinct physiological, cognitive, affective, and psychosocial features, existed among patients going through a fast track total hip replacement programme. These patients’ main concern was to restore their physical and psychosocial integrity, which had been compromised by reduced function and mobility in daily life. To restore integrity they economized their mental resources, while striving to fulfil the expectations of the fast track programme. This goal was achieved by being mentally proactive and physically active. Three out of the four predominant types of coping matched the expectations expressed in the fast track programme. The non-matching behaviour was seen among the most nervous patients, who claimed the right to diverge from the programme. Conclusion In theory, four predominant types of coping with distinct physiological, cognitive, affective, and psychosocial features occur among patients going through a fast track total hip arthroplasty programme. PMID:26751199

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

PubMed

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

2015-01-13

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

A comparison of integral equations and density functional theory versus Monte Carlo for hard dumbbells near a hard wall

NASA Astrophysics Data System (ADS)

Henderson, Douglas; Quintana, Jacqueline; Sokołowski, Stefan

1995-03-01

A comparison of Percus-Yevick-Pynn-Lado model theory and a density functional (DF) theory of nonuniform fluids of nonspherical particles is performed. The DF used is a new generalization of Tarazona's theory. The conclusion is that DF theory provides a preferable route to describe the system under consideration. Its accuracy can be improved with better approximation for the direct correlation function (DCF) for bulk system.

Functional and Conflict Theories of Educational Stratification

ERIC Educational Resources Information Center

Collins, Randall

1971-01-01

Maintains that, of the two theories considered for accounting for the increased schooling required for employment, the technical-function theory (reflects demands for greater skills due to technological change) and the conflict theory (imposition of cultural standards for selection for jobs), the latter theory is more strongly supported. (RJ)

Statistical Interior Tomography

PubMed Central

Xu, Qiong; Wang, Ge; Sieren, Jered; Hoffman, Eric A.

2011-01-01

This paper presents a statistical interior tomography (SIT) approach making use of compressed sensing (CS) theory. With the projection data modeled by the Poisson distribution, an objective function with a total variation (TV) regularization term is formulated in the maximization of a posteriori (MAP) framework to solve the interior problem. An alternating minimization method is used to optimize the objective function with an initial image from the direct inversion of the truncated Hilbert transform. The proposed SIT approach is extensively evaluated with both numerical and real datasets. The results demonstrate that SIT is robust with respect to data noise and down-sampling, and has better resolution and less bias than its deterministic counterpart in the case of low count data. PMID:21233044

Design of the Coordinate Transformation Function for Cylindrical Acoustic Cloaks with a Quantity of Discrete Layers

NASA Astrophysics Data System (ADS)

Cai, Li; Wen, Ji-Hong; Yu, Dian-Long; Lu, Zhi-Miao; Wen, Xi-Sen

2014-09-01

Acoustic cloak based on coordinate transformation is of great topical interest and has promise in potential applications such as sound transparency and insulation. The frequency response of acoustic cloaks with a quantity of discrete homogeneous layers is analyzed by the acoustic scattering theory. The effect of coordinate transformation function on the acoustic total scattering cross section is discussed to achieve low scattering with only a few layers of anisotropic metamaterials. Also, the physics of acoustic wave interaction with the interfaces between the discrete layers inside the cloak shell is discussed. These results provide a better way of designing a multilayered acoustic cloak with fewer layers.

Predicting organizational citizenship behavior from the functional analysis and role identity perspectives: further evidence in Spanish employees.

PubMed

Dávila, Ma Celeste; Finkelstein, Marcia A

2010-05-01

Organizational citizenship behavior (OCB) is a prosocial activity with similarities to volunteerism. The purpose of this work is to contribute new evidence about the relevance to OCB of two models of sustained volunteerism, functional analysis and role identity theory. A total of 983 Spanish employees at49 organizations completed surveys measuring amount of OCB, motives for engaging in citizenship behavior, and the degree to which respondents developed an organizational citizen role identity. The results showed that both motives and role identity were significant predictors of OCB, with motive partially mediating the role identity-OCB relationship. The findings suggest that similar mechanisms are involved in sustaining volunteerism and OCB.

Memory illusion in high-functioning autism and Asperger's disorder.

PubMed

Kamio, Yoko; Toichi, Motomi

2007-05-01

In this study, 13 individuals with high-functioning autism (HFA), 15 individuals with Asperger's disorder (AD), and age-, and IQ-matched controls were presented a list of sentences auditorily. Participants then evaluated semantically related but new sentences and reported whether they were old or new. The total rates of false recognition for semantically related sentences were similar among the three groups. Nevertheless, memory illusion on some aspects was reduced in HFA participants. These results suggest that HFA have difficulties in semantic association. Although individuals with AD showed no quantitative abnormalities of memory illusion, some contributing factors were atypical. These findings are discussed in terms of schema theory, enhanced perceptual processing hypothesis, and weak central coherence hypothesis.

Theory of mind and neurocognition in early psychosis: a quasi-experimental study.

PubMed

Langdon, Robyn; Connors, Michael H; Still, Megan; Ward, Philip B; Catts, Stanley

2014-12-04

People with chronic psychosis often display theory of mind impairments that are not fully accounted for by other, more general neurocognitive deficits. In these patients, both theory of mind and neurocognitive deficits contribute to poor functioning, independently of psychotic symptoms. In young people with recent-onset psychosis, however, it is unclear the extent to which theory of mind impairment is independent of neurocognitive deficits. The primary aim of this study was to examine the evidence for specific theory of mind impairments in early psychosis. A secondary aim was to explore the relations between theory of mind, neurocognition, symptom severity, and functional outcomes. Twenty-three patients who were within two years of their first psychotic episode and 19 healthy controls completed theory of mind and neurocognitive batteries. Social functioning, quality of life, and symptom severity were also assessed in patients. Patients demonstrated deficits in tasks assessing theory of mind and neurocognition relative to controls. Patients' deficits in theory of mind were evident even after adjusting for their deficits in neurocognition. Neither theory of mind nor neurocognition predicted social functioning or quality of life in this early psychosis sample. Severity of negative symptoms, however, was a significant predictor of both outcomes. While a specific theory of mind impairment was evident in this early psychosis sample, severity of negative symptoms emerged as the best predictor of poor functional outcome. Further early psychosis research is needed to examine the longitudinal progression of theory of mind impairments - independent of neurocognitive deficits - and their impact on psychosocial function.

A new blade element method for calculating the performance of high and intermediate solidity axial flow fans

NASA Technical Reports Server (NTRS)

Borst, H. V.

1978-01-01

A method is presented to design and predict the performance of axial flow rotors operating in a duct. The same method is suitable for the design of ducted fans and open propellers. The unified method is based on the blade element approach and the vortex theory for determining the three dimensional effects, so that two dimensional airfoil data can be used for determining the resultant force on each blade element. Resolution of this force in the thrust and torque planes and integration allows the total performance of the rotor, fan or propeller to be predicted. Three different methods of analysis, one based on a momentum flow theory; another on the vortex theory of propellers; and a third based on the theory of ducted fans, agree and reduce cascade airfoil data to single line as a function of the loading and induced angle of attack at values of constant inflow angle. The theory applies for any solidity from .01 to over 1 and any blade section camber. The effects of the duct and blade number can be determined so that the procedure applies over the entire range from two blade open propellers, to ducted helicopter tail rotors, to axial flow compressors with or without guide vanes, and to wind tunnel drive fans.

Hydraulic Roughness and Flow Resistance in a Subglacial Conduit

NASA Astrophysics Data System (ADS)

Chen, Y.; Liu, X.; Mankoff, K. D.

2017-12-01

The hydraulic roughness significantly affects the flow resistance in real subglacial conduits, but has been poorly understood. To address this knowledge gap, this paper first proposes a procedure to define and quantify the geometry roughness, and then relates such a geometry roughness to the hydraulic roughness based on a series of computational fluid dynamics (CFD) simulations. The results indicate that by using the 2nd order structure function, the roughness field can be well quantified by the powers of the scaling-law, the vertical and horizontal length scales of the structure functions. The vertical length scale can be further chosen as the standard deviation of the roughness field σr. The friction factors calculated from either total drag force or the linear decreasing pressure agree very well with those calculated from traditional rough pipe theories when the equivalent hydraulic roughness height is corrected as ks = (1.1 ˜ 1.5)σr. This result means that the fully rough pipe resistance formula λ = [2 log(D0/2ks) + 1.74]-2, and the Moody diagram are still valid for the friction factor estimation in subglacial conduits when σr /D0<18% and ks/D0<22%. The results further show that when a proper hydraulic roughness is determined, the total flow resistance corresponding to the given hydraulic roughness height can be accurately modelled by using a rough wall function. This suggests that the flow resistance for the longer realistic subglacial conduits with large sinuosity and cross-sectional variations may be correctly predicted by CFD simulations. The results also show that the friction factors from CFD modeling are much larger than those determined from traditional rough pipe theories when σr /D0>20%.

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

PubMed

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

2016-02-04

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

Soft-Collinear Mode for Jet Rates in Soft-Collinear Effective Theory

DOE PAGES

Chien, Yang-Ting; Lee, Christopher; Hornig, Andrew

2016-01-29

We propose the addition of a new "soft-collinear" mode to soft collinear effective theory (SCET) below the usual soft scale to factorize and resum logarithms of jet radii R in jet cross sections. We consider exclusive 2-jet cross sections in e +e - collisions with an energy veto Λ on additional jets. The key observation is that there are actually two pairs of energy scales whose ratio is R: the transverse momentum QR of the energetic particles inside jets and their total energy Q, and the transverse momentum ΛR of soft particles that are cut out of the jet cones and their energy Λ. The soft-collinear mode is necessary to factorize and resum logarithms of the latter hierarchy. We show how this factorization occurs in the jet thrust cross section for cone and k T-type algorithms at O(α s) and using the thrust cone algorithm at O(αmore » $$2\\atop{s}$$). We identify the presence of hard-collinear, in-jet soft, global (veto) soft, and soft-collinear modes in the jet thrust cross section. We also observe here that the in-jet soft modes measured with thrust are actually the "csoft" modes of the theory SCET +. We dub the new theory with both csoft and soft-collinear modes "SCET ++". We go on to explain the relation between the "unmeasured" jet function appearing in total exclusive jet cross sections and the hard-collinear and csoft functions in measured jet thrust cross sections. We do not resum logs that are non-global in origin, arising from the ratio of the scales of soft radiation whose thrust is measured at Q$${{\\tau}}$$/R and of the soft-collinear radiation at 2ΛR. Their resummation would require the introduction of additional operators beyond those we consider here. The steps we outline here are a necessary part of summing logs of R that are global in nature and have not been factorized and resummed beyond leading-log level previously.« less

Soft-Collinear Mode for Jet Rates in Soft-Collinear Effective Theory

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

Chien, Yang-Ting; Lee, Christopher; Hornig, Andrew

We propose the addition of a new "soft-collinear" mode to soft collinear effective theory (SCET) below the usual soft scale to factorize and resum logarithms of jet radii R in jet cross sections. We consider exclusive 2-jet cross sections in e +e - collisions with an energy veto Λ on additional jets. The key observation is that there are actually two pairs of energy scales whose ratio is R: the transverse momentum QR of the energetic particles inside jets and their total energy Q, and the transverse momentum ΛR of soft particles that are cut out of the jet cones and their energy Λ. The soft-collinear mode is necessary to factorize and resum logarithms of the latter hierarchy. We show how this factorization occurs in the jet thrust cross section for cone and k T-type algorithms at O(α s) and using the thrust cone algorithm at O(αmore » $$2\\atop{s}$$). We identify the presence of hard-collinear, in-jet soft, global (veto) soft, and soft-collinear modes in the jet thrust cross section. We also observe here that the in-jet soft modes measured with thrust are actually the "csoft" modes of the theory SCET +. We dub the new theory with both csoft and soft-collinear modes "SCET ++". We go on to explain the relation between the "unmeasured" jet function appearing in total exclusive jet cross sections and the hard-collinear and csoft functions in measured jet thrust cross sections. We do not resum logs that are non-global in origin, arising from the ratio of the scales of soft radiation whose thrust is measured at Q$${{\\tau}}$$/R and of the soft-collinear radiation at 2ΛR. Their resummation would require the introduction of additional operators beyond those we consider here. The steps we outline here are a necessary part of summing logs of R that are global in nature and have not been factorized and resummed beyond leading-log level previously.« less

Comparison of the GHSSmooth and the Rayleigh-Rice surface scatter theories

NASA Astrophysics Data System (ADS)

Harvey, James E.; Pfisterer, Richard N.

2016-09-01

The scalar-based GHSSmooth surface scatter theory results in an expression for the BRDF in terms of the surface PSD that is very similar to that provided by the rigorous Rayleigh-Rice (RR) vector perturbation theory. However it contains correction factors for two extreme situations not shared by the RR theory: (i) large incident or scattered angles that result in some portion of the scattered radiance distribution falling outside of the unit circle in direction cosine space, and (ii) the situation where the relevant rms surface roughness, σrel, is less than the total intrinsic rms roughness of the scattering surface. Also, the RR obliquity factor has been discovered to be an approximation of the more general GHSSmooth obliquity factor due to a little-known (or long-forgotten) implicit assumption in the RR theory that the surface autocovariance length is longer than the wavelength of the scattered radiation. This assumption allowed retaining only quadratic terms and lower in the series expansion for the cosine function, and results in reducing the validity of RR predictions for scattering angles greater than 60°. This inaccurate obliquity factor in the RR theory is also the cause of a complementary unrealistic "hook" at the high spatial frequency end of the predicted surface PSD when performing the inverse scattering problem. Furthermore, if we empirically substitute the polarization reflectance, Q, from the RR expression for the scalar reflectance, R, in the GHSSmooth expression, it inherits all of the polarization capabilities of the rigorous RR vector perturbation theory.

Numbers and functions in quantum field theory

NASA Astrophysics Data System (ADS)

Schnetz, Oliver

2018-04-01

We review recent results in the theory of numbers and single-valued functions on the complex plane which arise in quantum field theory. These results are the basis for a new approach to high-loop-order calculations. As concrete examples, we provide scheme-independent counterterms of primitive log-divergent graphs in ϕ4 theory up to eight loops and the renormalization functions β , γ , γm of dimensionally regularized ϕ4 theory in the minimal subtraction scheme up to seven loops.

Supersymmetric Adler functions and holography

NASA Astrophysics Data System (ADS)

Iwanaga, Masaya; Karch, Andreas; Sakai, Tadakatsu

2016-09-01

We perform several tests on a recent proposal by Shifman and Stepanyantz for an exact expression for the current correlation functions in supersymmetric gauge theories. We clarify the meaning of the relation in superconformal theories. In particular we show that it automatically follows from known relations between the current correlation functions and anomalies. It therefore also automatically matches between different dual realizations of the same superconformal theory. We use holographic examples as well as calculations in free theories to show that the proposed relation fails in theories with mass terms.

Wave Function and Emergent SU(2) Symmetry in the νT=1 Quantum Hall Bilayer

NASA Astrophysics Data System (ADS)

Lian, Biao; Zhang, Shou-Cheng

2018-02-01

We propose a trial wave function for the quantum Hall bilayer system of total filling factor νT=1 at a layer distance d to magnetic length ℓ ratio d /ℓ=κc 1≈1.1 , where the lowest charged excitation is known to have a level crossing. The wave function has two-particle correlations, which fit well with those in previous numerical studies, and can be viewed as a Bose-Einstein condensate of free excitons formed by composite bosons and anticomposite bosons in different layers. We show the free nature of these excitons indicating an emergent SU(2) symmetry for the composite bosons at d /ℓ=κc 1, which leads to the level crossing in low-lying charged excitations. We further show the overlap between the trial wave function, and the ground state of a small size exact diagonalization is peaked near d /ℓ=κc 1, which supports our theory.

Using Wannier functions to improve solid band gap predictions in density functional theory

DOE PAGES

Ma, Jie; Wang, Lin-Wang

2016-04-26

Enforcing a straight-line condition of the total energy upon removal/addition of fractional electrons on eigen states has been successfully applied to atoms and molecules for calculating ionization potentials and electron affinities, but fails for solids due to the extended nature of the eigen orbitals. Here we have extended the straight-line condition to the removal/addition of fractional electrons on Wannier functions constructed within the occupied/unoccupied subspaces. It removes the self-interaction energies of those Wannier functions, and yields accurate band gaps for solids compared to experiments. It does not have any adjustable parameters and the computational cost is at the DFT level.more » This method can also work for molecules, providing eigen energies in good agreement with experimental ionization potentials and electron affinities. Our approach can be viewed as an alternative approach of the standard LDA+U procedure.« less

Developing Thermal Density Functional Theory Using the Asymmetric Hubbard Dimer

NASA Astrophysics Data System (ADS)

Smith, Justin Clifford

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

Calculation of 125Te NMR Chemical Shifts at the Full Four-Component Relativistic Level with Taking into Account Solvent and Vibrational Corrections: A Gateway to Better Agreement with Experiment.

PubMed

Rusakova, Irina L; Rusakov, Yuriy Yu; Krivdin, Leonid B

2017-06-29

Four-component relativistic calculations of 125 Te NMR chemical shifts were performed in the series of 13 organotellurium compounds, potential precursors of the biologically active species, at the density functional theory level under the nonrelativistic and four-component fully relativistic conditions using locally dense basis set scheme derived from relativistic Dyall's basis sets. The relativistic effects in tellurium chemical shifts were found to be of as much as 20-25% of the total calculated values. The vibrational and solvent corrections to 125 Te NMR chemical shifts are about, accordingly, 6 and 8% of their total values. The PBE0 exchange-correlation functional turned out to give the best agreement of calculated tellurium shifts with their experimental values giving the mean absolute percentage error of 4% in the range of ∼1000 ppm, provided all corrections are taken into account.

The local phase transitions of the solvent in the neighborhood of a solvophobic polymer at high pressures

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

Budkov, Yu. A., E-mail: urabudkov@rambler.ru; National Research University Higher School of Economics, Moscow; Department of Chemistry, Lomonosov Moscow State University, Moscow

2014-11-28

We investigate local phase transitions of the solvent in the neighborhood of a solvophobic polymer chain which is induced by a change of the polymer-solvent repulsion and the solvent pressure in the bulk solution. We describe the polymer in solution by the Edwards model, where the conditional partition function of the polymer chain at a fixed radius of gyration is described by a mean-field theory. The contributions of the polymer-solvent and the solvent-solvent interactions to the total free energy are described within the mean-field approximation. We obtain the total free energy of the solution as a function of the radiusmore » of gyration and the average solvent number density within the gyration volume. The resulting system of coupled equations is solved varying the polymer-solvent repulsion strength at high solvent pressure in the bulk. We show that the coil-globule (globule-coil) transition occurs accompanied by a local solvent evaporation (condensation) within the gyration volume.« less

Theory of mind and executive function: working-memory capacity and inhibitory control as predictors of false-belief task performance.

PubMed

Mutter, Brigitte; Alcorn, Mark B; Welsh, Marilyn

2006-06-01

This study of the relationship between theory of mind and executive function examined whether on the false-belief task age differences between 3 and 5 ears of age are related to development of working-memory capacity and inhibitory processes. 72 children completed tasks measuring false belief, working memory, and inhibition. Significant age effects were observed for false-belief and working-memory performance, as well as for the false-alarm and perseveration measures of inhibition. A simultaneous multiple linear regression specified the contribution of age, inhibition, and working memory to the prediction of false-belief performance. This model was significant, explaining a total of 36% of the variance. To examine the independent contributions of the working-memory and inhibition variables, after controlling for age, two hierarchical multiple linear regressions were conducted. These multiple regression analyses indicate that working memory and inhibition make small, overlapping contributions to false-belief performance after accounting for age, but that working memory, as measured in this study, is a somewhat better predictor of false-belief understanding than is inhibition.

Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron

NASA Astrophysics Data System (ADS)

Dragoni, Daniele; Daff, Thomas D.; Csányi, Gábor; Marzari, Nicola

2018-01-01

We show that the Gaussian Approximation Potential (GAP) machine-learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic challenging case. The training database includes total energies, forces, and stresses obtained from density-functional theory in the generalized-gradient approximation, and comprises approximately 150,000 local atomic environments, ranging from pristine and defected bulk configurations to surfaces and generalized stacking faults with different crystallographic orientations. We find the structural, vibrational, and thermodynamic properties of the GAP model to be in excellent agreement with those obtained directly from first-principles electronic-structure calculations. There is good transferability to quantities, such as Peierls energy barriers, which are determined to a large extent by atomic configurations that were not part of the training set. We observe the benefit and the need of using highly converged electronic-structure calculations to sample a target potential energy surface. The end result is a systematically improvable potential that can achieve the same accuracy of density-functional theory calculations, but at a fraction of the computational cost.

Theory of electron-impact ionization of atoms

NASA Astrophysics Data System (ADS)

Kadyrov, A. S.; Mukhamedzhanov, A. M.; Stelbovics, A. T.; Bray, I.

2004-12-01

The existing formulations of electron-impact ionization of a hydrogenic target suffer from a number of formal problems including an ambiguous and phase-divergent definition of the ionization amplitude. An alternative formulation of the theory is given. An integral representation for the ionization amplitude which is free of ambiguity and divergence problems is derived and is shown to have four alternative, but equivalent, forms well suited for practical calculations. The extension to amplitudes of all possible scattering processes taking place in an arbitrary three-body system follows. A well-defined conventional post form of the breakup amplitude valid for arbitrary potentials including the long-range Coulomb interaction is given. Practical approaches are based on partial-wave expansions, so the formulation is also recast in terms of partial waves and partial-wave expansions of the asymptotic wave functions are presented. In particular, expansions of the asymptotic forms of the total scattering wave function, developed from both the initial and the final state, for electron-impact ionization of hydrogen are given. Finally, the utility of the present formulation is demonstrated on some well-known model problems.

Exchange coupling and magnetic anisotropy in a family of bipyrimidyl radical-bridged dilanthanide complexes: density functional theory and ab initio calculations.

PubMed

Zhang, Yi-Quan; Luo, Cheng-Lin; Zhang, Qiang

2014-05-05

The origin of the magnetic anisotropy energy barriers in a series of bpym(-) (bpym = 2,2'-bipyrimidine) radical-bridged dilanthanide complexes [(Cp*2Ln)2(μ-bpym)](+) [Cp* = pentamethylcyclopentadienyl; Ln = Gd(III) (1), Tb(III) (2), Dy(III) (3), Ho(III) (4), Er(III) (5)] has been explored using density functional theory (DFT) and ab initio methods. DFT calculations show that the exchange coupling between the two lanthanide ions for each complex is very weak, but the antiferromagnetic Ln-bpym(-) couplings are strong. Ab initio calculations show that the effective energy barrier of 2 or 3 mainly comes from the contribution of a single Tb(III) or Dy(III) fragment, which is only about one third of a single Ln energy barrier. For 4 or 5, however, both of the two Ho(III) or Er(III) fragments contribute to the total energy barrier. Thus, it is insufficient to only increase the magnetic anisotropy energy barrier of a single Ln ion, while enhancing the Ln-bpym(-) couplings is also very important. Copyright © 2014 Wiley Periodicals, Inc.

Self-diffusion in MgO--a density functional study.

PubMed

Runevall, Odd; Sandberg, Nils

2011-08-31

Density functional theory calculations have been performed to study self-diffusion in magnesium oxide, a model material for a wide range of ionic compounds. Formation energies and entropies of Schottky defects and divacancies were obtained by means of total energy and phonon calculations in supercell configurations. Transition state theory was used to estimate defect migration rates, with migration energies taken from static calculations, and the corresponding frequency factors estimated from the phonon spectrum. In all static calculations we corrected for image effects using either a multipole expansion or an extrapolation to the low concentration limit. It is shown that both methods give similar results. The results for self-diffusion of Mg and O confirm the previously established picture, namely that in materials of nominal purity, Mg diffuses extrinsically by a single vacancy mechanism, while O diffuses intrinsically by a divacancy mechanism. Quantitatively, the current results are in very good agreement with experiments concerning O diffusion, while for Mg the absolute diffusion rate is generally underestimated by a factor of 5-10. The reason for this discrepancy is discussed.

Measurement of the inclusive jet cross-sections in proton-proton collisions at $$\\sqrt{s}=8$$ TeV with the ATLAS detector

DOE PAGES

Aaboud, M.; Aad, G.; Abbott, B.; ...

2017-09-05

Inclusive jet production cross-sections are measured in proton-proton collisions at a centre-of-mass energy of √s=8 TeV recorded by the ATLAS experiment at the Large Hadron Collider at CERN. The total integrated luminosity of the analysed data set amounts to 20.2 fb -1. Double-differential cross-sections are measured for jets defined by the anti-k t jet clustering algorithm with radius parameters of R = 0.4 and R = 0.6 and are presented as a function of the jet transverse momentum, in the range between 70 GeV and 2.5 TeV and in six bins of the absolute jet rapidity, between 0 and 3.0.more » The measured cross-sections are compared to predictions of quantum chromodynamics, calculated at next-to-leading order in perturbation theory, and corrected for non-perturbative and electroweak effects. The level of agreement with predictions, using a selection of different parton distribution functions for the proton, is quantified. Tensions between the data and the theory predictions are observed.« less

Thiophenic compounds adsorption on Na(I)Y and rare earth exchanged Y zeolites: a density functional theory study.

PubMed

Gao, Xionghou; Geng, Wei; Zhang, Haitao; Zhao, Xuefei; Yao, Xiaojun

2013-11-01

We have theoretically investigated the adsorption of thiophene, benzothiophene, dibenzothiophene on Na(I)Y and rare earth exchanged La(III)Y, Ce(III)Y, Pr(III)Y Nd(III)Y zeolites by density functional theory calculations. The calculated results show that except benzothiophene adsorbed on Na(I)Y with a stand configuration, the stable adsorption structures of other thiophenic compounds on zeolites exhibit lying configurations. Adsorption energies of thiophenic compounds on the Na(I)Y are very low, and decrease with the increase of the number of benzene rings in thiophenic compounds. All rare earth exchanged zeolites exhibit strong interaction with thiophene. La(III)Y and Nd(III)Y zeolites are found to show enhanced adsorption energies to benzothiophene and Pr(III)Y zeolites are favorable for dibenzothiophene adsorption. The analysis of the electronic total charge density and electron orbital overlaps show that the thiophenic compounds interact with zeolites by π-electrons of thiophene ring and exchanged metal atom. Mulliken charge populations analysis reveals that adsorption energies are strongly dependent on the charge transfer of thiophenic molecule and exchanged metal atom.

Structural and magnetic properties of FeGen-/0 (n = 3-12) clusters: Mass-selected anion photoelectron spectroscopy and density functional theory calculations

NASA Astrophysics Data System (ADS)

Deng, Xiao-Jiao; Kong, Xiang-Yu; Liang, Xiaoqing; Yang, Bin; Xu, Hong-Guang; Xu, Xi-Ling; Feng, Gang; Zheng, Wei-Jun

2017-12-01

The structural, electronic, and magnetic properties of FeGen-/0 (n = 3-12) clusters were investigated by using anion photoelectron spectroscopy in combination with density functional theory calculations. For both anionic and neutral FeGen (n = 3-12) clusters with n ≤ 7, the dominant structures are exohedral. The FeGe8-/0 clusters have half-encapsulated boat-shaped structures, and the opening of the boat-shaped structure is gradually covered by the additional Ge atoms to form Gen cage from n = 9 to 11. The structures of FeGe10-/0 can be viewed as two Ge atoms symmetrically capping the opening of the boat-shaped structure of FeGe8, and those of FeGe12-/0 are distorted hexagonal prisms with the Fe atom at the center. Natural population analysis shows that there is an electron transfer from the Ge atoms to the Fe atom at n = 8-12. The total magnetic moment of FeGen-/0 and local magnetic moment of the Fe atom have not been quenched.

Ground-state energies of simple metals

NASA Technical Reports Server (NTRS)

Hammerberg, J.; Ashcroft, N. W.

1974-01-01

A structural expansion for the static ground-state energy of a simple metal is derived. Two methods are presented, one an approach based on single-particle band structure which treats the electron gas as a nonlinear dielectric, the other a more general many-particle analysis using finite-temperature perturbation theory. The two methods are compared, and it is shown in detail how band-structure effects, Fermi-surface distortions, and chemical-potential shifts affect the total energy. These are of special interest in corrections to the total energy beyond third order in the electron-ion interaction and hence to systems where differences in energies for various crystal structures are exceptionally small. Preliminary calculations using these methods for the zero-temperature thermodynamic functions of atomic hydrogen are reported.

Structural expansions for the ground state energy of a simple metal

NASA Technical Reports Server (NTRS)

Hammerberg, J.; Ashcroft, N. W.

1973-01-01

A structural expansion for the static ground state energy of a simple metal is derived. An approach based on single particle band structure which treats the electron gas as a non-linear dielectric is presented, along with a more general many particle analysis using finite temperature perturbation theory. The two methods are compared, and it is shown in detail how band-structure effects, Fermi surface distortions, and chemical potential shifts affect the total energy. These are of special interest in corrections to the total energy beyond third order in the electron ion interaction, and hence to systems where differences in energies for various crystal structures are exceptionally small. Preliminary calculations using these methods for the zero temperature thermodynamic functions of atomic hydrogen are reported.

The ethological trap: functional and numerical responses of highly efficient invasive predators driving prey extinctions.

PubMed

Spencer, Ricky-John; Van Dyke, James U; Thompson, Michael B

2016-10-01

Ecological traps are threats to organisms, and exist in a range of biological systems. A subset of ecological trap theory is the "ethological trap," whereby behaviors canalized by past natural selection become traps when environments change rapidly. Invasive predators are major threats to imperiled species and their ability to exploit canalized behaviors of naive prey is particularly important for the establishment of the predator and the decline of the native prey. Our study uses ecological theory to demonstrate that invasive predator controls require shifts in management priorities. Total predation rate (i.e., total response) is the product of both the functional response and numerical response of predators to prey. Functional responses are the changes in the rate of prey consumption by individual predators, relative to prey abundance. Numerical responses are the aggregative rates of prey consumption by all predators relative to prey density, which change with predator density via reproduction or migration, in response to changes in prey density. Traditional invasive predator management methods focus on reducing predator populations, and thus manage for numerical responses. These management efforts fail to manage for functional responses, and may not eliminate impacts of highly efficient individual predators. We explore this problem by modeling the impacts of functional and numerical responses of invasive foxes depredating imperiled Australian turtle nests. Foxes exhibit exceptionally efficient functional responses. A single fox can destroy >95% of turtle nests in a nesting area, which eliminates juvenile recruitment. In this case, the ethological trap is the "Arribada" nesting strategy, an emergent behavior whereby most turtles in a population nest simultaneously in the same nesting grounds. Our models show that Arribada nesting events do not oversaturate foxes, and small numbers of foxes depredate all of the nests in a given Arribada. Widely scattering nests may reduce fox predation rates, but the long generation times of turtles combined with their rapid recent decline suggests that evolutionary responses in nesting strategy may be unlikely. Our study demonstrates that reducing populations of highly efficient invasive predators is insufficient for preserving native prey species. Instead, management must reduce individual predator efficiency, independent of reducing predator population size. © 2016 by the Ecological Society of America.

A Theory of the Function of Technical Writing.

ERIC Educational Resources Information Center

Ross, Donald, Jr.

1981-01-01

Advances the theory that technical writing functions as a replacement for memory--an information storage receptacle. Lists the formal and stylistic features implied by such a theory. Considers the future development of technical writing within the context of this theory. (RL)

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

PubMed

Luber, Sandra

2017-03-14

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

Executive function in middle childhood and the relationship with theory of mind.

PubMed

Wilson, Jennifer; Andrews, Glenda; Hogan, Christy; Wang, Si; Shum, David H K

2018-01-01

A group of 126 typically developing children (aged 5-12 years) completed three cool executive function tasks (spatial working memory, stop signal, intra-extra dimensional shift), two hot executive function tasks (gambling, delay of gratification), one advanced theory of mind task (strange stories with high versus low affective tone), and a vocabulary test. Older children performed better than younger children, consistent with the protracted development of hot and cool executive functions and theory of mind. Multiple regression analyses showed that hot and cool executive functions were correlated but they predicted theory of mind in different ways.

Synthesis, spectroscopic characterization and quantum chemical computational studies of (S)-N-benzyl-1-phenyl-5-(pyridin-2-yl)-pent-4-yn-2-amine

NASA Astrophysics Data System (ADS)

Kose, Etem; Atac, Ahmet; Karabacak, Mehmet; Karaca, Caglar; Eskici, Mustafa; Karanfil, Abdullah

2012-11-01

The synthesis and characterization of a novel compound (S)-N-benzyl-1-phenyl-5-(pyridin-2-yl)-pent-4-yn-2-amine (abbreviated as BPPPYA) was presented in this study. The spectroscopic properties of the compound were investigated by FT-IR, NMR and UV spectroscopy experimentally and theoretically. The molecular geometry and vibrational frequencies of the BPPPYA in the ground state were calculated by using density functional theory (DFT) B3LYP method invoking 6-311++G(d,p) basis set. The geometry of the BPPPYA was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. The results of the energy and oscillator strength calculated by time-dependent density functional theory (TD-DFT) and CIS approach complement with the experimental findings. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (COOP or OPDOS) diagrams analysis were presented. The theoretical NMR chemical shifts (1H and 13C) complement with experimentally measured ones. The dipole moment, linear polarizability and first hyperpolarizability values were also computed. The linear polarizabilities and first hyper polarizabilities of the studied molecule indicate that the compound is a good candidate of nonlinear optical materials. The calculated vibrational wavenumbers, absorption wavelengths and chemical shifts showed the best agreement with the experimental results.

Investigation of the interactions between 1-butyl-3-methylimidazolium-based ionic liquids and isobutylene using density functional theory.

PubMed

Li, Xiaoning; Guo, Wenli; Wu, Yibo; Li, Wei; Gong, Liangfa; Zhang, Xiaoqian; Li, Shuxin; Shang, Yuwei; Yang, Dan; Wang, Hao

2018-03-06

To identify ionic liquids (ILs) that could be used as solvents in isobutylene (IB) polymerization, the interactions between IB and eight different ILs based on the 1-butyl-3-methylimidazolium cation ([Bmim] + ) were investigated using density functional theory (DFT). The anions in the ILs were chloride, hexafluorophosphate, tetrafluoroborate, bis[(trifluoromethyl)sulfonyl]imide, tetrachloroaluminate ([AlCl 4 ] - ), tetrachloroferrate, acetate, and trifluoroacetate. The interaction geometries were explained by changes in the total energy, intermolecular distances, Hirshfeld charges, and the electrostatic potential surface. The IL solvents were screened by comparing their interaction intensities with IB to the interaction intensities of reference ILs ([AlCl 4 ] - -based ILs) with IB. The microscopic mechanism for IB dissolution was rationalized by invoking a previously reported microscopic mechanism for the dissolution of gases in ILs. Computation results revealed that hydrogen (H) bonding between C2-H on the imidazolium ring and the anions plays a key role in ion pair (IP) formation. The addition of IB leads to slight changes in the dominant interactions of the IP. IB molecules occupied cavities created by small angular rearrangements of the anions, just as CO 2 does when it is dissolved in an IL. The limited total free space in the ILs and the much larger size of IB than CO 2 were found to be responsible for the poor solubility of IB compared with that of CO 2 in the ILs.

Electronic structure of LiCoO2 thin films: A combined photoemission spectroscopy and density functional theory study

NASA Astrophysics Data System (ADS)

Ensling, David; Thissen, Andreas; Laubach, Stefan; Schmidt, Peter C.; Jaegermann, Wolfram

2010-11-01

The electronic properties of LiCoO2 have been studied by theoretical band-structure calculations (using density functional theory) and experimental methods (photoemission). Synchrotron-induced photoelectron spectroscopy, resonant photoemission spectroscopy (ResPES), and soft x-ray absorption (XAS) have been applied to investigate the electronic structure of both occupied and unoccupied states. High-quality PES spectra were obtained from stoichiometric and highly crystalline LiCoO2 thin films deposited “in situ” by rf magnetron sputtering. An experimental approach of separating oxygen- and cobalt-derived (final) states by ResPES in the valence-band region is presented. The procedure takes advantage of an antiresonant behavior of cobalt-derived states at the 3p-3d excitation threshold. Information about the unoccupied density of states has been obtained by OK XAS. The structure of the CoL absorption edge is compared to semiempirical charge-transfer multiplet calculations. The experimental results are furthermore compared with band-structure calculations considering three different exchange potentials [generalized gradient approximation (GGA), using a nonlocal Hubbard U (GGA+U) and using a hybrid functional (Becke, three-parameter, Lee-Yang-Parr [B3LYP])]. For these different approaches total density of states and partial valence-band density of states have been investigated. The best qualitative agreement with experimental results has been obtained by using a GGA+U functional with U=2.9eV .

Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit

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

Zhou, Yongxi; Ernzerhof, Matthias, E-mail: Matthias.Ernzerhof@UMontreal.ca; Bahmann, Hilke

Drawing on the adiabatic connection of density functional theory, exchange-correlation functionals of Kohn-Sham density functional theory are constructed which interpolate between the extreme limits of the electron-electron interaction strength. The first limit is the non-interacting one, where there is only exchange. The second limit is the strong correlated one, characterized as the minimum of the electron-electron repulsion energy. The exchange-correlation energy in the strong-correlation limit is approximated through a model for the exchange-correlation hole that is referred to as nonlocal-radius model [L. O. Wagner and P. Gori-Giorgi, Phys. Rev. A 90, 052512 (2014)]. Using the non-interacting and strong-correlated extremes, variousmore » interpolation schemes are presented that yield new approximations to the adiabatic connection and thus to the exchange-correlation energy. Some of them rely on empiricism while others do not. Several of the proposed approximations yield the exact exchange-correlation energy for one-electron systems where local and semi-local approximations often fail badly. Other proposed approximations generalize existing global hybrids by using a fraction of the exchange-correlation energy in the strong-correlation limit to replace an equal fraction of the semi-local approximation to the exchange-correlation energy in the strong-correlation limit. The performance of the proposed approximations is evaluated for molecular atomization energies, total atomic energies, and ionization potentials.« less

Sulfate radical oxidation of aromatic contaminants: a detailed assessment of density functional theory and high-level quantum chemical methods.

PubMed

Pari, Sangavi; Wang, Inger A; Liu, Haizhou; Wong, Bryan M

2017-03-22

Advanced oxidation processes that utilize highly oxidative radicals are widely used in water reuse treatment. In recent years, the application of sulfate radical (SO 4 ˙ - ) as a promising oxidant for water treatment has gained increasing attention. To understand the efficiency of SO 4 ˙ - in the degradation of organic contaminants in wastewater effluent, it is important to be able to predict the reaction kinetics of various SO 4 ˙ - -driven oxidation reactions. In this study, we utilize density functional theory (DFT) and high-level wavefunction-based methods (including computationally-intensive coupled cluster methods), to explore the activation energies of SO 4 ˙ - -driven oxidation reactions on a series of benzene-derived contaminants. These high-level calculations encompass a wide set of reactions including 110 forward/reverse reactions and 5 different computational methods in total. Based on the high-level coupled-cluster quantum calculations, we find that the popular M06-2X DFT functional is significantly more accurate for OH - additions than for SO 4 ˙ - reactions. Most importantly, we highlight some of the limitations and deficiencies of other computational methods, and we recommend the use of high-level quantum calculations to spot-check environmental chemistry reactions that may lie outside the training set of the M06-2X functional, particularly for water oxidation reactions that involve SO 4 ˙ - and other inorganic species.

Social cognition in patients at ultra-high risk for psychosis: What is the relation to social skills and functioning?

PubMed

Glenthøj, Louise B; Fagerlund, Birgitte; Hjorthøj, Carsten; Jepsen, Jens R M; Bak, Nikolaj; Kristensen, Tina D; Wenneberg, Christina; Krakauer, Kristine; Roberts, David L; Nordentoft, Merete

2016-09-01

Patients at ultra-high risk (UHR) for psychosis show significant impairments in functioning. It is essential to determine which factors influence functioning, as it may have implications for intervention strategies. This study examined whether social cognitive abilities and clinical symptoms are associated with functioning and social skills. The study included 65 UHR patients and 30 healthy controls. Social cognitive function, social skills, and a broad range of functioning measures were assessed. The UHR patients demonstrated significant decrements on The Awareness of Social Inferences Task total score (p = .046, d  = .51), and on the CANTAB emotion recognition task total percent correct (p = .023, d  = .54) displaying particular difficulties in negative affect recognition. The patients exhibited significant impairments in social skills measured with the High Risk Social Challenge (p˂.001, d  = 1.05). Aspects of emotion recognition were associated with role functioning and social skill performance. The level of attributional bias was associated with overall functioning, and theory of mind ability was associated with self-reported functioning. Negative symptoms were associated with all measures of functioning (p ≤ .05). Significant impairments in social cognition and social skills were found in UHR patients. The patients' social cognitive function was associated with overall functioning and social skills. Negative symptoms appear to play an important role for functioning. Research is needed to investigate how the relations between social cognition, social skills and functioning develop from the UHR state to the stage of manifest illness. Research into how deficits in social cognition and social skills can be ameliorated in UHR patients is warranted.

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

PubMed

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

2004-04-15

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

The longitudinal association between social functioning and theory of mind in first-episode psychosis.

PubMed

Sullivan, Sarah; Lewis, Glyn; Mohr, Christine; Herzig, Daniela; Corcoran, Rhiannon; Drake, Richard; Evans, Jonathan

2014-01-01

There is some cross-sectional evidence that theory of mind ability is associated with social functioning in those with psychosis but the direction of this relationship is unknown. This study investigates the longitudinal association between both theory of mind and psychotic symptoms and social functioning outcome in first-episode psychosis. Fifty-four people with first-episode psychosis were followed up at 6 and 12 months. Random effects regression models were used to estimate the stability of theory of mind over time and the association between baseline theory of mind and psychotic symptoms and social functioning outcome. Neither baseline theory of mind ability (regression coefficients: Hinting test 1.07 95% CI -0.74, 2.88; Visual Cartoon test -2.91 95% CI -7.32, 1.51) nor baseline symptoms (regression coefficients: positive symptoms -0.04 95% CI -1.24, 1.16; selected negative symptoms -0.15 95% CI -2.63, 2.32) were associated with social functioning outcome. There was evidence that theory of mind ability was stable over time, (regression coefficients: Hinting test 5.92 95% CI -6.66, 8.92; Visual Cartoon test score 0.13 95% CI -0.17, 0.44). Neither baseline theory of mind ability nor psychotic symptoms are associated with social functioning outcome. Further longitudinal work is needed to understand the origin of social functioning deficits in psychosis.

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

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

Valone, Steven M; Levy, Mel

2009-01-01

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

Vibrational and electronic investigations, NLO, FMO analysis on a hetarylazoindole disperse dye by density functional theory

NASA Astrophysics Data System (ADS)

Çatıkkaş, Berna; Aktan, Ebru; Yalçın, Ergin

2016-08-01

This work deals with the optimized molecular structure, vibrational spectra, nonlinear optic (NLO) and frontier molecule orbital (FMO) properties of 1-Methyl-2-phenyl-3-(1,3,4-thiadiazol-2-yldiazenyl)-1H-indole (MPI) by quantum chemical calculations. The Fourier transform infrared (FT-MIR and FT-FIR) and Raman spectra of 1-Methyl-2-phenyl-3-(1,3,4-thiadiazol-2-yldiazenyl)-1H-indole (MPI) were recorded in the region (4000-400 cm-1 and 400-30 cm-1) and (3200-92 cm-1), respectively. The analysis and complete vibrational assignments of the fundamental modes of the MPI molecule were carried out by using the observed FT-IR and FT-Raman data and calculated Total Energy Distribution (TED) according to Scaled Quantum Mechanics procedure. The calculated geometrical parameters of the MPI molecule are in agreement with the obtained values from XRD studies. On the other hand, the difference between the scaled and observed wavenumber values of the most of the fundamentals are very small. 1H NMR and 13C NMR chemical shift values, and energy gap between LUMO-HOMO and molecular electrostatic potential (MEP) were investigated by using density functional theory (B3LYP) methods. UV/Visible spectra and λ maximum absorption values, the oscillator strengths in the chloroform, methanol and DMSO solvation in combination with different basis sets were calculated by using the time-dependent density functional theory (TD-DFT). Additionally, the predicted nonlinear optical (NLO) properties of the MPI are quite greater than that of urea at the B3LYP/6-31++G(d,p) level.

Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory

DOE PAGES

Egger, David A.; Liu, Zhen-Fei; Neaton, Jeffrey B.; ...

2015-03-05

We report a key quantity for molecule–metal interfaces is the energy level alignment of molecular electronic states with the metallic Fermi level. We develop and apply an efficient theoretical method, based on density functional theory (DFT) that can yield quantitatively accurate energy level alignment information for physisorbed metal–molecule interfaces. The method builds on the “DFT+Σ” approach, grounded in many-body perturbation theory, which introduces an approximate electron self-energy that corrects the level alignment obtained from conventional DFT for missing exchange and correlation effects associated with the gas-phase molecule and substrate polarization. Here, we extend the DFT+Σ approach in two important ways:more » first, we employ optimally tuned range-separated hybrid functionals to compute the gas-phase term, rather than rely on GW or total energy differences as in prior work; second, we use a nonclassical DFT-determined image-charge plane of the metallic surface to compute the substrate polarization term, rather than the classical DFT-derived image plane used previously. We validate this new approach by a detailed comparison with experimental and theoretical reference data for several prototypical molecule–metal interfaces, where excellent agreement with experiment is achieved: benzene on graphite (0001), and 1,4-benzenediamine, Cu-phthalocyanine, and 3,4,9,10-perylene-tetracarboxylic-dianhydride on Au(111). In particular, we show that the method correctly captures level alignment trends across chemical systems and that it retains its accuracy even for molecules for which conventional DFT suffers from severe self-interaction errors.« less

Covering Numbers for Semicontinuous Functions

DTIC Science & Technology

2016-04-29

functions, epi-distance, Attouch-Wets topology, epi-convergence, epi-spline, approximation theory . Date: April 29, 2016 1 Introduction Covering numbers of...classes of functions play central roles in parts of information theory , statistics, and applications such as machine learning; see for example [26...probability theory because there the hypo-distance metrizes weak convergence of distribution functions on IRd, which obviously are usc [22]. Thus, as an

Development of New Open-Shell Perturbation and Coupled-Cluster Theories Based on Symmetric Spin Orbitals

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Arnold, James O. (Technical Monitor)

1994-01-01

A new spin orbital basis is employed in the development of efficient open-shell coupled-cluster and perturbation theories that are based on a restricted Hartree-Fock (RHF) reference function. The spin orbital basis differs from the standard one in the spin functions that are associated with the singly occupied spatial orbital. The occupied orbital (in the spin orbital basis) is assigned the delta(+) = 1/square root of 2(alpha+Beta) spin function while the unoccupied orbital is assigned the delta(-) = 1/square root of 2(alpha-Beta) spin function. The doubly occupied and unoccupied orbitals (in the reference function) are assigned the standard alpha and Beta spin functions. The coupled-cluster and perturbation theory wave functions based on this set of "symmetric spin orbitals" exhibit much more symmetry than those based on the standard spin orbital basis. This, together with interacting space arguments, leads to a dramatic reduction in the computational cost for both coupled-cluster and perturbation theory. Additionally, perturbation theory based on "symmetric spin orbitals" obeys Brillouin's theorem provided that spin and spatial excitations are both considered. Other properties of the coupled-cluster and perturbation theory wave functions and models will be discussed.

A systematic review of the use of theory in randomized controlled trials of audit and feedback

PubMed Central

2013-01-01

Background Audit and feedback is one of the most widely used and promising interventions in implementation research, yet also one of the most variably effective. Understanding this variability has been limited in part by lack of attention to the theoretical and conceptual basis underlying audit and feedback. Examining the extent of theory use in studies of audit and feedback will yield better understanding of the causal pathways of audit and feedback effectiveness and inform efforts to optimize this important intervention. Methods A total of 140 studies in the 2012 Cochrane update on audit and feedback interventions were independently reviewed by two investigators. Variables were extracted related to theory use in the study design, measurement, implementation or interpretation. Theory name, associated reference, and the location of theory use as reported in the study were extracted. Theories were organized by type (e.g., education, diffusion, organization, psychology), and theory utilization was classified into seven categories (justification, intervention design, pilot testing, evaluation, predictions, post hoc, other). Results A total of 20 studies (14%) reported use of theory in any aspect of the study design, measurement, implementation or interpretation. In only 13 studies (9%) was a theory reportedly used to inform development of the intervention. A total of 18 different theories across educational, psychological, organizational and diffusion of innovation perspectives were identified. Rogers’ Diffusion of Innovations and Bandura’s Social Cognitive Theory were the most widely used (3.6% and 3%, respectively). Conclusions The explicit use of theory in studies of audit and feedback was rare. A range of theories was found, but not consistency of theory use. Advancing our understanding of audit and feedback will require more attention to theoretically informed studies and intervention design. PMID:23759034

A systematic review of the use of theory in randomized controlled trials of audit and feedback.

PubMed

Colquhoun, Heather L; Brehaut, Jamie C; Sales, Anne; Ivers, Noah; Grimshaw, Jeremy; Michie, Susan; Carroll, Kelly; Chalifoux, Mathieu; Eva, Kevin W

2013-06-10

Audit and feedback is one of the most widely used and promising interventions in implementation research, yet also one of the most variably effective. Understanding this variability has been limited in part by lack of attention to the theoretical and conceptual basis underlying audit and feedback. Examining the extent of theory use in studies of audit and feedback will yield better understanding of the causal pathways of audit and feedback effectiveness and inform efforts to optimize this important intervention. A total of 140 studies in the 2012 Cochrane update on audit and feedback interventions were independently reviewed by two investigators. Variables were extracted related to theory use in the study design, measurement, implementation or interpretation. Theory name, associated reference, and the location of theory use as reported in the study were extracted. Theories were organized by type (e.g., education, diffusion, organization, psychology), and theory utilization was classified into seven categories (justification, intervention design, pilot testing, evaluation, predictions, post hoc, other). A total of 20 studies (14%) reported use of theory in any aspect of the study design, measurement, implementation or interpretation. In only 13 studies (9%) was a theory reportedly used to inform development of the intervention. A total of 18 different theories across educational, psychological, organizational and diffusion of innovation perspectives were identified. Rogers' Diffusion of Innovations and Bandura's Social Cognitive Theory were the most widely used (3.6% and 3%, respectively). The explicit use of theory in studies of audit and feedback was rare. A range of theories was found, but not consistency of theory use. Advancing our understanding of audit and feedback will require more attention to theoretically informed studies and intervention design.

Analysis of correlation functions in Toda theory and the Alday-Gaiotto-Tachikawa-Wyllard relation for SU(3) quiver

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

Kanno, Shoichi; Matsuo, Yutaka; Shiba, Shotaro

We give some evidences of the Alday-Gaiotto-Tachikawa-Wyllard relation between SU(3) quiver gauge theories and A{sub 2} Toda theory. In particular, we derive the explicit form of 5-point correlation functions in the lower orders and confirm the agreement with Nekrasov's partition function for SU(3)xSU(3) quiver gauge theory. The algorithm to derive the correlation functions can be applied to a general n-point function in A{sub 2} Toda theory, which will be useful to establish the relation for more generic quivers. Partial analysis is also given for the SU(3)xSU(2) case, and we comment on some technical issues that need clarification before establishing themore » relation.« less

Optimal control theory (OWEM) applied to a helicopter in the hover and approach phase

NASA Technical Reports Server (NTRS)

Born, G. J.; Kai, T.

1975-01-01

A major difficulty in the practical application of linear-quadratic regulator theory is how to choose the weighting matrices in quadratic cost functions. The control system design with optimal weighting matrices was applied to a helicopter in the hover and approach phase. The weighting matrices were calculated to extremize the closed loop total system damping subject to constraints on the determinants. The extremization is really a minimization of the effects of disturbances, and interpreted as a compromise between the generalized system accuracy and the generalized system response speed. The trade-off between the accuracy and the response speed is adjusted by a single parameter, the ratio of determinants. By this approach an objective measure can be obtained for the design of a control system. The measure is to be determined by the system requirements.

Pressure-driven insulator-metal transition in cubic phase UO 2

DOE PAGES

Huang, Li; Wang, Yilin; Werner, Philipp

2017-09-21

Understanding the electronic properties of actinide oxides under pressure poses a great challenge for experimental and theoretical studies. Here, we investigate the electronic structure of cubic phase uranium dioxide at different volumes using a combination of density functional theory and dynamical mean-field theory. The ab initio calculations predict an orbital-selective insulator-metal transition at a moderate pressure of ~45 GPa. At this pressure the uranium's 5f 5/2 state becomes metallic, while the 5f 7/2 state remains insulating up to about 60 GPa. In the metallic state, we observe a rapid decrease of the 5f occupation and total angular momentum with pressure.more » Simultaneously, the so-called "Zhang-Rice state", which is of predominantly 5f 5/2 character, quickly disappears after the transition into the metallic phase.« less

Nonlinear stability of solar type 3 radio bursts. 1: Theory

NASA Technical Reports Server (NTRS)

Smith, R. A.; Goldstein, M. L.; Papadopoulos, K.

1978-01-01

A theory of the excitation of solar type 3 bursts is presented. Electrons initially unstable to the linear bump-in-tail instability are shown to rapidly amplify Langmuir waves to energy densities characteristic of strong turbulence. The three-dimensional equations which describe the strong coupling (wave-wave) interactions are derived. For parameters characteristic of the interplanetary medium the equations reduce to one dimension. In this case, the oscillating two stream instability (OTSI) is the dominant nonlinear instability, and is stablized through the production of nonlinear ion density fluctuations that efficiently scatter Langmuir waves out of resonance with the electron beam. An analytical model of the electron distribution function is also developed which is used to estimate the total energy losses suffered by the electron beam as it propagates from the solar corona to 1 A.U. and beyond.

Bose-Einstein condensation, spontaneous symmetry breaking, and gauge theories

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

Kapusta, J.I.

1981-07-15

Bosonic chemical potentials for a variety of relativistic field theories are introduced via the methods of functional integrals with the aim of studying the relationship between Bose-Einstein condensation and spontaneous symmetry breaking. The models studied include the noninteracting and the self-interacting charged scalar field, scalar electrodynamics and the Higgs model, and the Weinberg-Salam model. In general the chemical potential acts as an effective symmetry-breaking parameter although the phase diagrams for the two cases (m/sup 2/<0 and m/sup 2/>0) look very different. It is found that the symmetry-restoring temperature in the Weinberg-Salam model increases with increasing electric charge density. Finally, themore » analysis of Jakobsen, Kon, and Segal of a conserved isotropic total angular momentum for the cosmic background radiation is shown to be erroneous.« less

Pressure-driven insulator-metal transition in cubic phase UO2

NASA Astrophysics Data System (ADS)

Huang, Li; Wang, Yilin; Werner, Philipp

2017-09-01

Understanding the electronic properties of actinide oxides under pressure poses a great challenge for experimental and theoretical studies. Here, we investigate the electronic structure of cubic phase uranium dioxide at different volumes using a combination of density functional theory and dynamical mean-field theory. The ab initio calculations predict an orbital-selective insulator-metal transition at a moderate pressure of ∼45 GPa. At this pressure the uranium's 5f 5/2 state becomes metallic, while the 5f 7/2 state remains insulating up to about 60 GPa. In the metallic state, we observe a rapid decrease of the 5f occupation and total angular momentum with pressure. Simultaneously, the so-called “Zhang-Rice state”, which is of predominantly 5f 5/2 character, quickly disappears after the transition into the metallic phase.

The evolution of trade-offs: geographic variation in call duration and flight ability in the sand cricket, Gryllus firmus.

PubMed

Roff, D A; Crnokrak, P; Fairbairn, D J

2003-07-01

Quantitative genetic theory assumes that trade-offs are best represented by bivariate normal distributions. This theory predicts that selection will shift the trade-off function itself and not just move the mean trait values along a fixed trade-off line, as is generally assumed in optimality models. As a consequence, quantitative genetic theory predicts that the trade-off function will vary among populations in which at least one of the component traits itself varies. This prediction is tested using the trade-off between call duration and flight capability, as indexed by the mass of the dorsolateral flight muscles, in the macropterous morph of the sand cricket. We use four different populations of crickets that vary in the proportion of macropterous males (Lab = 33%, Florida = 29%, Bermuda = 72%, South Carolina = 80%). We find, as predicted, that there is significant variation in the intercept of the trade-off function but not the slope, supporting the hypothesis that trade-off functions are better represented as bivariate normal distributions rather than single lines. We also test the prediction from a quantitative genetical model of the evolution of wing dimorphism that the mean call duration of macropterous males will increase with the percentage of macropterous males in the population. This prediction is also supported. Finally, we estimate the probability of a macropterous male attracting a female, P, as a function of the relative time spent calling (P = time spent calling by macropterous male/(total time spent calling by both micropterous and macropterous male). We find that in the Lab and Florida populations the probability of a female selecting the macropterous male is equal to P, indicating that preference is due simply to relative call duration. But in the Bermuda and South Carolina populations the probability of a female selecting a macropterous male is less than P, indicating a preference for the micropterous male even after differences in call duration are accounted for.

Supersymmetric Adler functions and holography

DOE PAGES

Iwanaga, Masaya; Karch, Andreas; Sakai, Tadakatsu

2016-09-16

Here, we perform several tests on a recent proposal by Shifman and Stepanyantz for an exact expression for the current correlation functions in supersymmetric gauge theories. We clarify the meaning of the relation in superconformal theories. In particular we show that it automatically follows from known relations between the current correlation functions and anomalies. It therefore also automatically matches between different dual realizations of the same superconformal theory. We use holographic examples as well as calculations in free theories to show that the proposed relation fails in theories with mass terms.

Thermoelastic analysis of non-uniform pressurized functionally graded cylinder with variable thickness using first order shear deformation theory(FSDT) and perturbation method

NASA Astrophysics Data System (ADS)

Khoshgoftar, M. J.; Mirzaali, M. J.; Rahimi, G. H.

2015-11-01

Recently application of functionally graded materials(FGMs) have attracted a great deal of interest. These materials are composed of various materials with different micro-structures which can vary spatially in FGMs. Such composites with varying thickness and non-uniform pressure can be used in the aerospace engineering. Therefore, analysis of such composite is of high importance in engineering problems. Thermoelastic analysis of functionally graded cylinder with variable thickness under non-uniform pressure is considered. First order shear deformation theory and total potential energy approach is applied to obtain the governing equations of non-homogeneous cylinder. Considering the inner and outer solutions, perturbation series are applied to solve the governing equations. Outer solution for out of boundaries and more sensitive variable in inner solution at the boundaries are considered. Combining of inner and outer solution for near and far points from boundaries leads to high accurate displacement field distribution. The main aim of this paper is to show the capability of matched asymptotic solution for different non-homogeneous cylinders with different shapes and different non-uniform pressures. The results can be used to design the optimum thickness of the cylinder and also some properties such as high temperature residence by applying non-homogeneous material.

Jahn-Teller transition in TiF3 investigated using density-functional theory

NASA Astrophysics Data System (ADS)

Perebeinos, Vasili; Vogt, Tom

2004-03-01

We use first-principles density-functional theory to calculate the electronic and magnetic properties of TiF3 using the full-potential-linearized augmented-plane-wave method. The local density approximation (LDA) predicts a fully saturated ferromagnetic metal and finds degenerate energy minima for high- and low-symmetry structures. The experimentally observed Jahn-Teller phase transition at Tc=370 K cannot be driven by the electron-phonon interaction alone, which is usually described accurately by the LDA. Electron correlations beyond the LDA are essential to lift the degeneracy of the singly occupied Ti t2g orbital. Although the on-site Coulomb correlations are important, the direction of the t2g-level splitting is determined by dipole-dipole interactions. The LDA+U functional predicts an aniferromagnetic insulator with an orbitally ordered ground state. The input parameters U=8.1 eV and J=0.9 eV for the Ti 3d orbital were found by varying the total charge on the TiF2-6 ion using the molecular NRLMOL code. We estimate the Heisenberg exchange constant for spin 1/2 on a cubic lattice to be approximately 24 K. The symmetry lowering energy in LDA+U is about 900 K per TiF3 formula unit.

Designing mixed metal halide ammines for ammonia storage using density functional theory and genetic algorithms.

PubMed

Jensen, Peter Bjerre; Lysgaard, Steen; Quaade, Ulrich J; Vegge, Tejs

2014-09-28

Metal halide ammines have great potential as a future, high-density energy carrier in vehicles. So far known materials, e.g. Mg(NH3)6Cl2 and Sr(NH3)8Cl2, are not suitable for automotive, fuel cell applications, because the release of ammonia is a multi-step reaction, requiring too much heat to be supplied, making the total efficiency lower. Here, we apply density functional theory (DFT) calculations to predict new mixed metal halide ammines with improved storage capacities and the ability to release the stored ammonia in one step, at temperatures suitable for system integration with polymer electrolyte membrane fuel cells (PEMFC). We use genetic algorithms (GAs) to search for materials containing up to three different metals (alkaline-earth, 3d and 4d) and two different halides (Cl, Br and I) - almost 27,000 combinations, and have identified novel mixtures, with significantly improved storage capacities. The size of the search space and the chosen fitness function make it possible to verify that the found candidates are the best possible candidates in the search space, proving that the GA implementation is ideal for this kind of computational materials design, requiring calculations on less than two percent of the candidates to identify the global optimum.

Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li-Kr

NASA Astrophysics Data System (ADS)

Kao, Der-you; Withanage, Kushantha; Hahn, Torsten; Batool, Javaria; Kortus, Jens; Jackson, Koblar

2017-10-01

In the Fermi-Löwdin orbital method for implementing self-interaction corrections (FLO-SIC) in density functional theory (DFT), the local orbitals used to make the corrections are generated in a unitary-invariant scheme via the choice of the Fermi orbital descriptors (FODs). These are M positions in 3-d space (for an M-electron system) that can be loosely thought of as classical electron positions. The orbitals that minimize the DFT energy including the SIC are obtained by finding optimal positions for the FODs. In this paper, we present optimized FODs for the atoms from Li-Kr obtained using an unbiased search method and self-consistent FLO-SIC calculations. The FOD arrangements display a clear shell structure that reflects the principal quantum numbers of the orbitals. We describe trends in the FOD arrangements as a function of atomic number. FLO-SIC total energies for the atoms are presented and are shown to be in close agreement with the results of previous SIC calculations that imposed explicit constraints to determine the optimal local orbitals, suggesting that FLO-SIC yields the same solutions for atoms as these computationally demanding earlier methods, without invoking the constraints.

Reconciling Experiment and Theory in the Use of Aryl-Extended Calix[4]pyrrole Receptors for the Experimental Quantification of Chloride–π Interactions in Solution

PubMed Central

Bauzá, Antonio; Quiñonero, David; Frontera, Antonio; Ballester, Pablo

2015-01-01

In this manuscript we consider from a theoretical point of view the recently reported experimental quantification of anion–π interactions (the attractive force between electron deficient aromatic rings and anions) in solution using aryl extended calix[4]pyrrole receptors as model systems. Experimentally, two series of calix[4]pyrrole receptors functionalized, respectively, with two and four aryl rings at the meso positions, were used to assess the strength of chloride–π interactions in acetonitrile solution. As a result of these studies the contribution of each individual chloride–π interaction was quantified to be very small (<1 kcal/mol). This result is in contrast with the values derived from most theoretical calculations. Herein we report a theoretical study using high-level density functional theory (DFT) calculations that provides a plausible explanation for the observed disagreement between theory and experiment. The study reveals the existence of molecular interactions between solvent molecules and the aromatic walls of the receptors that strongly modulate the chloride–π interaction. In addition, the obtained theoretical results also suggest that the chloride-calix[4]pyrrole complex used as reference to dissect experimentally the contribution of the chloride–π interactions to the total binding energy for both the two and four-wall aryl-extended calix[4]pyrrole model systems is probably not ideal. PMID:25913375

Equivalence of several descriptions for 6d SCFT

NASA Astrophysics Data System (ADS)

Hayashi, Hirotaka; Kim, Sung-Soo; Lee, Kimyeong; Yagi, Futoshi

2017-01-01

We show that the three different looking BPS partition functions, namely the elliptic genus of the 6d N=(1, 0) Sp(1) gauge theory with 10 flavors and a tensor multiplet, the Nekrasov partition function of the 5d N=1 Sp(2) gauge theory with 10 flavors, and the Nekrasov partition function of the 5d N=1 SU(3) gauge theory with 10 flavors, are all equal to each other under specific maps among gauge theory parameters. This result strongly suggests that the three gauge theories have an identical UV fixed point. Type IIB 5-brane web diagrams play an essential role to compute the SU(3) Nekrasov partition function as well as establishing the maps.

Exact Path Integral for 3D Quantum Gravity.

PubMed

Iizuka, Norihiro; Tanaka, Akinori; Terashima, Seiji

2015-10-16

Three-dimensional Euclidean pure gravity with a negative cosmological constant can be formulated in terms of the Chern-Simons theory, classically. This theory can be written in a supersymmetric way by introducing auxiliary gauginos and scalars. We calculate the exact partition function of this Chern-Simons theory by using the localization technique. Thus, we obtain the quantum gravity partition function, assuming that it can be obtained nonperturbatively by summing over partition functions of the Chern-Simons theory on topologically different manifolds. The resultant partition function is modular invariant, and, in the case in which the central charge is expected to be 24, it is the J function, predicted by Witten.

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

PubMed

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

2018-05-03

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

Effect of polydispersity, bimodality, and aspect ratio on the phase behavior of colloidal platelet suspensions

NASA Astrophysics Data System (ADS)

Martínez-Ratón, Yuri; Velasco, Enrique

2012-10-01

We use a fundamental-measure density functional for hard board-like polydisperse particles, in the restricted-orientation approximation, to explain the phase behaviour of platelet colloidal suspensions studied in recent experiments. In particular, we focus our attention on the behavior of the total packing fraction of the mixture, η, in the region of two-phase isotropic-nematic coexistence as a function of mean aspect ratio, polydispersity, and fraction of total volume γ occupied by the nematic phase. In our model, platelets are polydisperse in the square section, of side length σ, but have constant thickness L (and aspect ratio κ ≡ L/⟨σ⟩ < 1, with ⟨σ⟩ the mean side length). Good agreement between our theory and recent experiments is obtained by mapping the real system onto an effective one, with excluded volume interactions but with thicker particles (due to the presence of long-ranged repulsive interactions between platelets). The effect of polydispersity in both shape and particle size has been taken into account by using a size distribution function with an effective mean-square deviation that depends on both polydispersities. We also show that the bimodality of the size distribution function is required to correctly describe the huge two-phase coexistence gap and the nonlinearity of the function γ(η), two important features that these colloidal suspensions exhibit.

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

McKemmish, Laura K., E-mail: laura.mckemmish@gmail.com; Research School of Chemistry, Australian National University, Canberra

Algorithms for the efficient calculation of two-electron integrals in the newly developed mixed ramp-Gaussian basis sets are presented, alongside a Fortran90 implementation of these algorithms, RAMPITUP. These new basis sets have significant potential to (1) give some speed-up (estimated at up to 20% for large molecules in fully optimised code) to general-purpose Hartree-Fock (HF) and density functional theory quantum chemistry calculations, replacing all-Gaussian basis sets, and (2) give very large speed-ups for calculations of core-dependent properties, such as electron density at the nucleus, NMR parameters, relativistic corrections, and total energies, replacing the current use of Slater basis functions or verymore » large specialised all-Gaussian basis sets for these purposes. This initial implementation already demonstrates roughly 10% speed-ups in HF/R-31G calculations compared to HF/6-31G calculations for large linear molecules, demonstrating the promise of this methodology, particularly for the second application. As well as the reduction in the total primitive number in R-31G compared to 6-31G, this timing advantage can be attributed to the significant reduction in the number of mathematically complex intermediate integrals after modelling each ramp-Gaussian basis-function-pair as a sum of ramps on a single atomic centre.« less

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

PubMed

Eich, F G; Hellgren, Maria

2014-12-14

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

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

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

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

2014-12-14

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

Spinning AdS loop diagrams: two point functions

NASA Astrophysics Data System (ADS)

Giombi, Simone; Sleight, Charlotte; Taronna, Massimo

2018-06-01

We develop a systematic approach to evaluating AdS loop amplitudes with spinning legs based on the spectral (or "split") representation of bulk-to-bulk propagators, which re-expresses loop diagrams in terms of spectral integrals and higher-point tree diagrams. In this work we focus on 2pt one-loop Witten diagrams involving totally symmetric fields of arbitrary mass and integer spin. As an application of this framework, we study the contribution to the anomalous dimension of higher-spin currents generated by bubble diagrams in higher-spin gauge theories on AdS.

Pseudopotential for ab initio calculations of uranium compounds

NASA Astrophysics Data System (ADS)

Smirnov, G. S.; Pisarev, V. V.; Stegailov, V. V.

2018-01-01

The density functional theory (DFT) is a research tool of the highest importance for electronic structure calculations. It is often the only affordable method for ab initio calculations of complex materials. The pseudopotential approach allows reducing the total number of electrons in the model that speeds up calculations. However, there is a lack of pseudopotentials for heavy elements suitable for condensed matter DFT models. In this work, we present a pseudopotential for uranium developed in the Goedecker-Teter-Hutter form. Its accuracy is illustrated using several molecular and solid-state calculations.

First principles simulation of amorphous InSb

NASA Astrophysics Data System (ADS)

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

2013-05-01

Ab initio molecular dynamics simulations based on density functional theory have been performed to generate a model of amorphous InSb by quenching from the melt. The resulting network is mostly tetrahedral with a minor fraction (10%) of atoms in a fivefold coordination. The structural properties are in good agreement with available x-ray diffraction and extended x-ray-absorption fine structure data and confirm the proposed presence of a sizable fraction of homopolar In-In and Sb-Sb bonds whose concentration in our model amounts to about 20% of the total number of bonds.

The electronic and magnetic properties of quaternary Heusler alloy CoFeMnGe

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

Seema, K.

2016-05-23

We present study of quaternary Heusler alloy CoFeMnGe using density functional theory. The compound is half-metallic with half-metallic gap of 0.13 eV. The total magnetic moment of this compound is 3.96 μ{sub B} which is in close agreement with Slater-Pauling rule. The effect of lattice compression and expansion shows the robustness of half-metallicity. A large value of half-metallic gap and 100% spin-polarization makes this material interesting for spin dependent applications.

A mechanistic study and computational prediction of iron, cobalt and manganese cyclopentadienone complexes for hydrogenation of carbon dioxide.

PubMed

Ge, Hongyu; Chen, Xiangyang; Yang, Xinzheng

2016-10-13

A series of cobalt and manganese cyclopentadienone complexes are proposed and examined computationally as promising catalysts for hydrogenation of CO 2 to formic acid with total free energies as low as 20.0 kcal mol -1 in aqueous solution. Density functional theory study of the newly designed cobalt and manganese complexes and experimentally reported iron cyclopentadienone complexes reveals a stepwise hydride transfer mechanism with a water or a methanol molecule assisted proton transfer for the cleavage of H 2 as the rate-determining step.

Correlation matrix renormalization theory for correlated-electron materials with application to the crystalline phases of atomic hydrogen

DOE PAGES

Zhao, Xin; Liu, Jun; Yao, Yong-Xin; ...

2018-01-23

Developing accurate and computationally efficient methods to calculate the electronic structure and total energy of correlated-electron materials has been a very challenging task in condensed matter physics and materials science. Recently, we have developed a correlation matrix renormalization (CMR) method which does not assume any empirical Coulomb interaction U parameters and does not have double counting problems in the ground-state total energy calculation. The CMR method has been demonstrated to be accurate in describing both the bonding and bond breaking behaviors of molecules. In this study, we extend the CMR method to the treatment of electron correlations in periodic solidmore » systems. By using a linear hydrogen chain as a benchmark system, we show that the results from the CMR method compare very well with those obtained recently by accurate quantum Monte Carlo (QMC) calculations. We also study the equation of states of three-dimensional crystalline phases of atomic hydrogen. We show that the results from the CMR method agree much better with the available QMC data in comparison with those from density functional theory and Hartree-Fock calculations.« less

The Effect of Nose Shape on the Drag of Bodies of Revolution at Zero Angle of Attack

NASA Technical Reports Server (NTRS)

Seiff, Alvin; Sandahl, Carl A.

1951-01-01

The subject of this paper is the drag of the nose section of bodies of revolution at zero angle of attack. The magnitude of the nose drag in relation to the total drag is very distinctly a function of the body design and the Mach number. It can range from a very small fraction of the total drag of the order of 10 percent to a very large fraction as high as 80 percent. The natural objective of nose design is to minimize the drag, but this objective is not always the primary one. Sometimes other factors overshadow the desire for minimum drag. The most conspicuous example of this is the proposal of guidance engineers that large-diameter spheres and other very blunt shapes be used at the nose tip. This paper will attempt to discuss both phases of the problem, noses for minimum drag and noses with very blunt tips. The state of the theory will also be reviewed and recent theoretical developments described, since the theory still remains a very valuable tool for assaying the effects of compromises in design and departure from shapes for which experimental data are available.

Correlation matrix renormalization theory for correlated-electron materials with application to the crystalline phases of atomic hydrogen

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

Zhao, Xin; Liu, Jun; Yao, Yong-Xin

Developing accurate and computationally efficient methods to calculate the electronic structure and total energy of correlated-electron materials has been a very challenging task in condensed matter physics and materials science. Recently, we have developed a correlation matrix renormalization (CMR) method which does not assume any empirical Coulomb interaction U parameters and does not have double counting problems in the ground-state total energy calculation. The CMR method has been demonstrated to be accurate in describing both the bonding and bond breaking behaviors of molecules. In this study, we extend the CMR method to the treatment of electron correlations in periodic solidmore » systems. By using a linear hydrogen chain as a benchmark system, we show that the results from the CMR method compare very well with those obtained recently by accurate quantum Monte Carlo (QMC) calculations. We also study the equation of states of three-dimensional crystalline phases of atomic hydrogen. We show that the results from the CMR method agree much better with the available QMC data in comparison with those from density functional theory and Hartree-Fock calculations.« less

Theory of magnetic enhancement in strontium hexaferrite through Zn-Sn pair substitution

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

Liyanage, LSI; Kim, S; Hong, YK

2013-12-01

We study the site occupancy and magnetic properties of Zn-Sn substituted M-type Sr-hexaferrite SrFe12-x(Zn0.5Sn0.5)(x)O-19 with x=1 using first-principles total-energy calculations. We find that in the lowest-energy configuration Zn2+ and Sn4+ ions preferentially occupy the 4f(1) and 4f(2) sites, respectively, in contrast to the model previously suggested by Ghasemi et al. [J. Appl. Phys, 107, 09A734 (2010)], where Zn2+ and Sn4+ ions occupy the 2b and 4f(2) sites. Density-functional theory calculations show that our model has a lower total energy by more than 0.2 eV per unit cell compared to Ghasemi's model. More importantly, the latter does not show an increasemore » in saturation magnetization (M-s) compared to the pure M-type Sr-hexaferrite, in disagreement with the experiment. On the other hand, our model correctly predicts a rapid increase in M-s as well as a decrease in magnetic anisotropy compared to the pure M-type Sr-hexaferrite, consistent with experimental measurements. (c) 2013 Elsevier B.V. All rights reserved.« less

Correlations of RMT characteristic polynomials and integrability: Hermitean matrices

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

Osipov, Vladimir Al., E-mail: Vladimir.Osipov@uni-due.d; Kanzieper, Eugene, E-mail: Eugene.Kanzieper@hit.ac.i; Department of Physics of Complex Systems, Weizmann Institute of Science, Rehovot 76100

Integrable theory is formulated for correlation functions of characteristic polynomials associated with invariant non-Gaussian ensembles of Hermitean random matrices. By embedding the correlation functions of interest into a more general theory of {tau} functions, we (i) identify a zoo of hierarchical relations satisfied by {tau} functions in an abstract infinite-dimensional space and (ii) present a technology to translate these relations into hierarchically structured nonlinear differential equations describing the correlation functions of characteristic polynomials in the physical, spectral space. Implications of this formalism for fermionic, bosonic, and supersymmetric variations of zero-dimensional replica field theories are discussed at length. A particular emphasismore » is placed on the phenomenon of fermionic-bosonic factorisation of random-matrix-theory correlation functions.« less

Modeling evapotranspiration based on plant hydraulic theory can predict spatial variability across an elevation gradient and link to biogeochemical fluxes

NASA Astrophysics Data System (ADS)

Mackay, D. S.; Frank, J.; Reed, D.; Whitehouse, F.; Ewers, B. E.; Pendall, E.; Massman, W. J.; Sperry, J. S.

2012-04-01

In woody plant systems transpiration is often the dominant component of total evapotranspiration, and so it is key to understanding water and energy cycles. Moreover, transpiration is tightly coupled to carbon and nutrient fluxes, and so it is also vital to understanding spatial variability of biogeochemical fluxes. However, the spatial variability of transpiration and its links to biogeochemical fluxes, within- and among-ecosystems, has been a challenge to constrain because of complex feedbacks between physical and biological controls. Plant hydraulics provides an emerging theory with the rigor needed to develop testable hypotheses and build useful models for scaling these coupled fluxes from individual plants to regional scales. This theory predicts that vegetative controls over water, energy, carbon, and nutrient fluxes can be determined from the limitation of plant water transport through the soil-xylem-stomata pathway. Limits to plant water transport can be predicted from measurable plant structure and function (e.g., vulnerability to cavitation). We present a next-generation coupled transpiration-biogeochemistry model based on this emerging theory. The model, TREEScav, is capable of predicting transpiration, along with carbon and nutrient flows, constrained by plant structure and function. The model incorporates tightly coupled mechanisms of the demand and supply of water through the soil-xylem-stomata system, with the feedbacks to photosynthesis and utilizable carbohydrates. The model is evaluated by testing it against transpiration and carbon flux data along an elevation gradient of woody plants comprising sagebrush steppe, mid-elevation lodgepole pine forests, and subalpine spruce/fir forests in the Rocky Mountains. The model accurately predicts transpiration and carbon fluxes as measured from gas exchange, sap flux, and eddy covariance towers. The results of this work demonstrate that credible spatial predictions of transpiration and related biogeochemical fluxes will be possible at regional scales using relatively easily obtained vegetation structural and functional information.

Total Quality Management: Implications for Educational Assessment.

ERIC Educational Resources Information Center

Rankin, Stuart C.

1992-01-01

Deming's "System of Profound Knowledge" is even more fundamental than his 14-principle system transformation guide and is based on 4 elements: systems theory, statistical variation, a theory of knowledge, and psychology. Management should revamp total system processes so that quality of product is continually improved. Implications for…

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

Matsuura, Yukihito, E-mail: matsuura@chem.nara-k.ac.jp

The tunneling magnetoresistance (TMR) of a silicon chain sandwiched between nickel electrodes was examined by using first-principles density functional theory. The relative orientation of the magnetization in a parallel-alignment (PA) configuration of two nickel electrodes enhanced the current with a bias less than 0.4 V compared with that in an antiparallel-alignment configuration. Consequently, the silicon chain-nickel electrodes yielded good TMR characteristics. In addition, there was polarized spin current in the PA configuration. The spin polarization of sulfur atoms functioning as a linking bridge between the chain and nickel electrode played an important role in the magnetic effects of the electric current.more » Moreover, the hybridization of the sulfur 3p orbital and σ-conjugated silicon 3p orbital contributed to increasing the total current.« less

Thermal and active fluctuations of a compressible bilayer vesicle

NASA Astrophysics Data System (ADS)

Sachin Krishnan, T. V.; Yasuda, Kento; Okamoto, Ryuichi; Komura, Shigeyuki

2018-05-01

We discuss thermal and active fluctuations of a compressible bilayer vesicle by using the results of hydrodynamic theory for vesicles. Coupled Langevin equations for the membrane deformation and the density fields are employed to calculate the power spectral density matrix of membrane fluctuations. Thermal contribution is obtained by means of the fluctuation dissipation theorem, whereas active contribution is calculated from exponentially decaying time correlation functions of active random forces. We obtain the total power spectral density as a sum of thermal and active contributions. An apparent response function is further calculated in order to compare with the recent microrheology experiment on red blood cells. An enhanced response is predicted in the low-frequency regime for non-thermal active fluctuations.

Bond Dissociation Energies of the Tungsten Fluorides and Their Singly-Charged Ions: A Density Functional Survey

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.; Arnold, James (Technical Monitor)

1999-01-01

The dissociation of WF6 and the related singly-charged cations and anions into the lower fluorides and fluorine atoms has been investigated theoretically using density functional theory (B3LYP) and relativistic effective core potentials, with estimates of spin-orbit effects included using a simple model. The inclusion of spin-orbit is essential for a correct description of the thermochemistry. The total atomization energy of the neutral and anionic WF6 is reproduced to within 25 kcal/mol, but comparison of individual bond dissociation energies with available experimental data shows discrepancies of up to 10 kcal/mol. The results are nevertheless useful to help resolve discrepancies in experimental data and provide estimates of missing data.

An Investigation of Conformal Field Theory: Understanding the Conformal and Weyl Symmetries and Constraining Theories with Energy Conditions

NASA Astrophysics Data System (ADS)

Prilepina, Valentina V.

This thesis represents an investigation of topics in conformal field theory (CFT). Here we discuss three new contributions to this area. The first one relates to the famous problem of scale versus conformal invariance in d = 4. We give an argument that rules out a serious loophole present in relevant arguments for the conjecture that scale implies conformal invariance in 4D local unitary quantum field theories, namely that the trace of the energy-momentum tensor T could potentially be a generalized free field. Our argument hinges on the observation that any 4D unitary theory endowed with scale but not conformal invariance necessarily has a non-vanishing anomaly for global scale transformations. We show that this anomaly cannot be reproduced if T is a generalized free field unless a dimension-2 scalar operator is present in the theory. In the case that the theory does contain such an operator, we demonstrate that it can be exploited to redefine or "improve" Tmunu such that there is always at least one possible improvement of T which is not a generalized free field. This argument thus essentially excludes this option in a 4D unitary scale but not conformally invariant theory. Our next contribution relates to using energy positivity conditions to place constraints on conformal field theories. We propose a new special kind of weak energy condition with spacetime averaging over a finite region of length scale L to suppress quantum fluctuations. Our Spacetime Averaged Weak Energy Condition (SAWEC) is a novel completely local inequality closely related to the positivity of total energy. It is a proposed bound on the energy density of the form T00 ≥ -C/L4, where L is the size of the smearing region, and C is a positive theory-dependent constant. We motivate this condition as a fundamental consistency requirement for any 4D quantum field theory. We argue that violation of this statement would have serious undesirable consequences for a theory. In particular, the theory would contain states indistinguishable from states of negative total energy by any local measurement, which would lead to unphysical instabilities. We apply the condition to 4D and 3D CFTs and derive bounds on the OPE coefficients of these theories. Interestingly, these conditions imply the positivity of the 2-point function of the energy-momentum tensor. Our 4D bounds are weaker than the "conformal collider" constraints of Hofman and Maldacena, which were rigorously established fairly recently. All calculations were carried out in momentum space using Wightman correlation functions. These methods may also be interesting on their own. The third contribution relates to the problem of the enhancement of conformal invariance in flat spacetime to Weyl invariance in curved spacetime. We restrict attention to all unitary quantum field theories and put forward a compelling argument for the statement that for all spacetime dimensions d ≤ 10, conformal invariance in flat spacetime implies Weyl invariance in a general curved background metric. In addition, we examine possible curvature corrections to the Weyl transformation laws of operators and show that these corrections are in fact absent for sufficiently low operator dimension and spin. In particular, we demonstrate this for an important class of operators, namely relevant scalar operators in d ≤ 6, and find that the Weyl transformations of these operators are the standard ones. Moreover, we find a class of consistent 'anomalous' curvature corrections proportional to the Weyl (Cotton) tensor in d > 3 (d = 3) spacetime dimensions. The arguments rely on algebraic consistency conditions reminiscent of the famous Wess-Zumino consistency conditions employed for the classification of Weyl anomalies. We anticipate that they can be extended to higher spacetime dimensions and for more general operators at the price of higher algebraic complexity.

Three-point functions in duality-invariant higher-derivative gravity

DOE PAGES

Naseer, Usman; Zwiebach, Barton

2016-03-21

Here, doubled α'-geometry is the simplest higher-derivative gravitational theory with exact global duality symmetry. We use the double metric formulation of this theory to compute on-shell three-point functions to all orders in α'. A simple pattern emerges when comparing with the analogous bosonic and heterotic three-point functions. As in these theories, the amplitudes factorize. The theory has no Gauss-Bonnet term, but contains a Riemann-cubed interaction to second order in α'.

Optimum free energy in the reference functional approach for the integral equations theory

NASA Astrophysics Data System (ADS)

Ayadim, A.; Oettel, M.; Amokrane, S.

2009-03-01

We investigate the question of determining the bulk properties of liquids, required as input for practical applications of the density functional theory of inhomogeneous systems, using density functional theory itself. By considering the reference functional approach in the test particle limit, we derive an expression of the bulk free energy that is consistent with the closure of the Ornstein-Zernike equations in which the bridge functions are obtained from the reference system bridge functional. By examining the connection between the free energy functional and the formally exact bulk free energy, we obtain an improved expression of the corresponding non-local term in the standard reference hypernetted chain theory derived by Lado. In this way, we also clarify the meaning of the recently proposed criterion for determining the optimum hard-sphere diameter in the reference system. This leads to a theory in which the sole input is the reference system bridge functional both for the homogeneous system and the inhomogeneous one. The accuracy of this method is illustrated with the standard case of the Lennard-Jones fluid and with a Yukawa fluid with very short range attraction.

A path model investigation of neurocognition, theory of mind, social competence, negative symptoms and real-world functioning in schizophrenia.

PubMed

Couture, Shannon M; Granholm, Eric L; Fish, Scott C

2011-02-01

Problems in real-world functioning are pervasive in schizophrenia and much recent effort has been devoted to uncovering factors which contribute to poor functioning. The goal of this study was to examine the role of four such factors: social cognition (theory of mind), neurocognition, negative symptoms, and functional capacity (social competence). 178 individuals with schizophrenia or schizoaffective disorder completed measures of theory of mind, neurocognition, negative symptoms, social competence, and self-reported functioning. Path models sought to determine the relationships among these variables. Theory of mind as indexed by the Hinting Task partially mediated the relationship between neurocognition and social competence, and negative symptoms and social competence demonstrated significant direct paths with self-reported functioning. Study results suggest theory of mind serves as an important mediator in addition to previously investigated social cognitive domains of emotional and social perception. The current study also highlights the need to determine variables which mediate the relationship between functional capacity and real-world functioning. Copyright © 2010 Elsevier B.V. All rights reserved.

Mismatch negativity is a stronger indicator of functional outcomes than neurocognition or theory of mind in patients with schizophrenia.

PubMed

Lee, Seung-Hwan; Sung, Kyongae; Lee, Kyong-Sang; Moon, Eunok; Kim, Chang-Gyu

2014-01-03

Mismatch negativity (MMN) is known to be associated with neurocognition, social cognition, and functional outcomes. The present study explored the relationships of MMN with neurocognition, theory of mind, and functional outcomes in patients with schizophrenia, first-degree relatives of patients with schizophrenia, and healthy controls. Twenty-five patients with schizophrenia, 21 first-degree relatives of patients with schizophrenia, and 29 healthy controls were recruited. We examined symptom severity, neurocognition, theory of mind, functional outcomes, and MMN. MMN amplitudes decreased in order of patients with schizophrenia, then first-degree relatives, then healthy controls. MMN amplitude was significantly correlated with measures of neurocognition, theory of mind, and functional outcome measurements in patients with schizophrenia. However, the most powerful correlations were those between MMN in the frontal region and measures of functional outcomes. The power and frequency of the correlations were weaker in first-degree relatives and healthy controls than in patients with schizophrenia. Hierarchical regression analysis revealed that functional outcomes (relative to measures of neurocognition and theory of mind) constituted the most powerful predictor of MMN. Our results suggest that MMN reflects functional outcomes more efficiently than do measures of neurocognition and theory of mind in patients with schizophrenia. © 2013.

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

DOE PAGES

Gonzales, Ivana; Artyushkova, Kateryna; Atanassov, Plamen

2018-03-13

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

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

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

Gonzales, Ivana; Artyushkova, Kateryna; Atanassov, Plamen

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

New rules meet established sickness certification practice: a focus-group study on the introduction of functional assessments in Norwegian primary care.

PubMed

Krohne, Kariann; Brage, Søren

2007-09-01

To explore how general practitioners view and handle new standards for functional assessments in sickness certification practice. Qualitative study using focus group interviews. Data were analysed according to Giorgi's phenomenological approach and supported by theories on knowledge. General practitioners from three neighbouring counties in Norway. Four focus groups with a total of 23 participants were recruited through the Norwegian Medical Association and its Continuous Medical Education system. The participants reported difficulties and reluctance to act in accordance with new functional assessment demands on both a practical and a conceptual level. In established sickness certification practice functional assessment was described as an unspoken part of the medical examination. After the introduction of formal, written functional assessments they identified problems of terminology, communication, and trust. Strategies were developed to circumvent these problems. A gap was noticeable between the participants' established practice and the new standards' demand for a more theoretical and communicative functional assessment. The general lack of training, being confronted with new terminology, and increasingly high pressure to reduce sickness absences create an atmosphere of insecurity when assessing function.

Attributional style in healthy persons: its association with 'theory of mind' skills.

PubMed

Jeon, Im Hong; Kim, Kyung Ran; Kim, Hwan Hee; Park, Jin Young; Lee, Mikyung; Jo, Hye Hyun; Koo, Se Jun; Jeong, Yu Jin; Song, Yun Young; Kang, Jee In; Lee, Su Young; Lee, Eun; An, Suk Kyoon

2013-03-01

Attributional style, especially external personal attribution bias, was found to play a pivotal role in clinical and non-clinical paranoia. The study of the relationship of the tendency to infer/perceive hostility and blame with theory of mind skills has significant theoretical importance as it may provide additional information on how persons process social situations. The aim of this study was whether hostility perception bias and blame bias might be associated with theory of mind skills, neurocognition and emotional factors in healthy persons. Total 263 participants (133 male and 130 female) were recruited. The attributional style was measured by using the Ambiguous Intentions Hostility Questionnaire (AIHQ). Participants were requested to complete a Brüne's Theory of Mind Picture Stories task, neurocognitive task including Standard Progressive Matrices (SPM) and digit span, and other emotional dysregulation trait scales including Rosenberg's self-esteem, Spielberg's trait anxiety inventory, and Novaco anger scale. Multiple regression analysis showed that hostility perception bias score in ambiguous situation were found to be associated with theory of mind questionnaire score and emotional dysregulation traits of Novaco anger scale. Also, composite blame bias score in ambiguous situation were found to be associated with emotional dysregulation traits of Novaco anger scale and Spielberg's trait anxiety scale. The main finding was that the attributional style of hostility perception bias might be primarily contributed by theory of mind skills rather than neurocognitive function such as attention and working memory, and reasoning ability. The interpretations and implications would be discussed in details.

Emotion and Theory of Mind in Schizophrenia-Investigating the Role of the Cerebellum.

PubMed

Mothersill, Omar; Knee-Zaska, Charlotte; Donohoe, Gary

2016-06-01

Social cognitive dysfunction, including deficits in facial emotion recognition and theory of mind, is a core feature of schizophrenia and more strongly predicts functional outcome than neurocognition alone. Although traditionally considered to play an important role in motor coordination, the cerebellum has been suggested to play a role in emotion processing and theory of mind, and also shows structural and functional abnormalities in schizophrenia. The aim of this systematic review was to investigate the specific role of the cerebellum in emotion and theory of mind deficits in schizophrenia using previously published functional neuroimaging studies. PubMed and PsycINFO were used to search for all functional neuroimaging studies reporting altered cerebellum activity in schizophrenia patients during emotion processing or theory of mind tasks, published until December 2014. Overall, 14 functional neuroimaging studies were retrieved. Most emotion studies reported lower cerebellum activity in schizophrenia patients relative to healthy controls. In contrast, the theory of mind studies reported mixed findings. Altered activity was observed across several posterior cerebellar regions involved in emotion and cognition. Weaker cerebellum activity in schizophrenia patients relative to healthy controls during emotion processing may contribute to blunted affect and reduced ability to recognise emotion in others. This research could be expanded by examining the relationship between cerebellum function, symptomatology and behaviour, and examining cerebellum functional connectivity in patients during emotion and theory of mind tasks.

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

PubMed

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

2014-05-14

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

Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory.

PubMed

Song, Lingchun; Han, Jaebeom; Lin, Yen-lin; Xie, Wangshen; Gao, Jiali

2009-10-29

The explicit polarization (X-Pol) method has been examined using ab initio molecular orbital theory and density functional theory. The X-Pol potential was designed to provide a novel theoretical framework for developing next-generation force fields for biomolecular simulations. Importantly, the X-Pol potential is a general method, which can be employed with any level of electronic structure theory. The present study illustrates the implementation of the X-Pol method using ab initio Hartree-Fock theory and hybrid density functional theory. The computational results are illustrated by considering a set of bimolecular complexes of small organic molecules and ions with water. The computed interaction energies and hydrogen bond geometries are in good accord with CCSD(T) calculations and B3LYP/aug-cc-pVDZ optimizations.

Theoretical investigation of cyromazine tautomerism using density functional theory and Møller–Plesset perturbation theory methods

USDA-ARS?s Scientific Manuscript database

A computational chemistry analysis of six unique tautomers of cyromazine, a pesticide used for fly control, was performed with density functional theory (DFT) and canonical second order Møller–Plesset perturbation theory (MP2) methods to gain insight into the contributions of molecular structure to ...

Deferring Totality: An Anti-Dialectic Theory of Identity

ERIC Educational Resources Information Center

Powell, David M.; Noel, Jana

2010-01-01

Using Derrida's concept of deferring totality, Deleuze's concept of the logic of multiplicities, and Butler's "sliding scale," this paper presents an anti-dialectic theory of identity, one that recognizes the permanent deferral of the very concept of identity--a non-synthesized, non-resolved identity--that values the hybridity of identities.…

Longitudinal relationships between neurocognition, theory of mind, and community functioning in outpatients with serious mental illness.

PubMed

Cook, Elizabeth A; Liu, Nancy H; Tarasenko, Melissa; Davidson, Charlie A; Spaulding, William D

2013-09-01

The purpose of this study was to examine relationships between neurocognition, theory of mind, and community functioning in a sample of 43 outpatients with serious mental illness (SMI). Relationships between baseline values and changes over time were analyzed using multilevel modeling. The results showed that a) neurocognition and theory of mind were each associated with community functioning at baseline, b) community functioning improved during approximately 12 months of treatment, c) greater improvement in neurocognition over time predicted higher rates of improvement in community functioning, d) theory of mind did not predict change in community functioning after controlling for neurocognition, and e) the effect of change in neurocognition on community functioning did not depend on the effect of baseline neurocognition. This study provides empirical support that individuals with SMI may experience improvement in community functioning, especially when they also experience improvement in neurocognition. Limitations and recommendations for future research are discussed.

Longitudinal Relationships between Neurocognition, Theory of Mind, and Community Functioning in Outpatients with Serious Mental Illness (SMI)

PubMed Central

Cook, Elizabeth A.; Liu, Nancy H.; Tarasenko, Melissa; Davidson, Charlie A.; Spaulding, William D.

2013-01-01

The purpose of this study was to examine relationships between neurocognition, theory of mind, and community functioning in a sample of 43 outpatients with serious mental illness (SMI). Relationships between baseline values and changes over time were analyzed using multilevel modeling. Results showed that: 1. Neurocognition and theory of mind were each associated with community functioning at baseline. 2. Community functioning improved over approximately 12 months of treatment. 3. Greater improvement in neurocognition over time predicted higher rates of improvement in community functioning. 4. Theory of mind did not predict change in community functioning after controlling for neurocognition. 5. The effect of change in neurocognition on community functioning did not depend on the effect of baseline neurocognition. This study provides empirical support that individuals with SMI may experience improvement in community functioning, especially when they also experience improvement in neurocognition. Limitations and recommendations for future research are discussed. PMID:23995035

Psychologic theories in functional neurologic disorders.

PubMed

Carson, A; Ludwig, L; Welch, K

2016-01-01

In this chapter we review key psychologic theories that have been mooted as possible explanations for the etiology of functional neurologic symptoms, conversion disorder, and hysteria. We cover Freudian psychoanalysis and later object relations and attachment theories, social theories, illness behavior, classic and operant conditioning, social learning theory, self-regulation theory, cognitive-behavioral theories, and mindfulness. Dissociation and modern cognitive neuroscience theories are covered in other chapters in this series and, although of central importance, are omitted from this chapter. Our aim is an overview with the emphasis on breadth of coverage rather than depth. © 2016 Elsevier B.V. All rights reserved.

A Simulator for the Respiratory Tree in Healthy Subjects Derived from Continued Fractions Expansions

NASA Astrophysics Data System (ADS)

Muntean, Ionuţ; Ionescu, Clara; Naşcu, Ioan

2009-04-01

Taking into account the self-similar recurrent geometrical structure of the human respiratory tree, the total respiratory impedance can be represented using an electrical equivalent of a ladder network model. In this paper, the parameters of the respiratory tree are employed in simulation, based on clinical insight and morphology. Once the transfer function of the total input impedance model is calculated, it is further interpreted in its continued fraction expansion form. The purpose is to compare the ladder network structure with the continuous fraction expansion form of the impedance. The results are supporting the theory of fractional-order impedance appearance (also known as constant-phase behaviour) and help understanding the mathematical and morphological basis for constructing a physiology-based simulator of the human lungs.

Thermodynamic and Differential Entropy under a Change of Variables

PubMed Central

Hnizdo, Vladimir; Gilson, Michael K.

2013-01-01

The differential Shannon entropy of information theory can change under a change of variables (coordinates), but the thermodynamic entropy of a physical system must be invariant under such a change. This difference is puzzling, because the Shannon and Gibbs entropies have the same functional form. We show that a canonical change of variables can, indeed, alter the spatial component of the thermodynamic entropy just as it alters the differential Shannon entropy. However, there is also a momentum part of the entropy, which turns out to undergo an equal and opposite change when the coordinates are transformed, so that the total thermodynamic entropy remains invariant. We furthermore show how one may correctly write the change in total entropy for an isothermal physical process in any set of spatial coordinates. PMID:24436633

Introduction to Classical Density Functional Theory by a Computational Experiment

ERIC Educational Resources Information Center

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

2014-01-01

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

Adsorbate Diffusion on Transition Metal Nanoparticles

DTIC Science & Technology

2015-01-01

different sizes and shapes using density functional theory calculations. We show that nanoparticles bind adsorbates more strongly than the...structure theoretical methods, a quantitative study with accurate density functional theory (DFT) calculations is still missing. Here, we perform a...functional theory . The projector augmented wave (PAW) potentials29,30 were used for electron- ion interactions and the generalized gradient approximation

Inelastic scattering of electrons at real metal surfaces

NASA Astrophysics Data System (ADS)

Ding, Z.-J.

1997-04-01

A theory is presented to calculate the electron inelastic scattering cross section for a moving electron near the surface region at an arbitrary takeoff angle. The theory is based on using a bulk plasmon-pole approximation to derive the numerically computable expression of the electron self-energy in the random-phase approximation for a surface system, through the use of experimental optical constants. It is shown that the wave-vector-dependent surface dielectric function satisfies the surface sum rules in this scheme. The theory provides a detailed knowledge of electron self-energy depending on the kinetic energy, distance from surface, and velocity vector of an electron moving in any metal of a known dielectric constant, accommodating the formulation to practical situation in surface electron spectroscopies. Numerical computations of the energy-loss cross section have been made for Si and Au. The contribution to the total differential scattering cross section from each component is analyzed. The depth dependence informs us in detail how the bulk excitation mode changes to a surface excitation mode with an electron approaching the surface from the interior of a medium.

Generalized Jastrow Variational Method for Liquid HELIUM-3-HELIUM-4 Mixtures at T = 0 K.

NASA Astrophysics Data System (ADS)

Mirabbaszadeh, Kavoos

Microscopic theory of dilute liquid { ^3 He}-{^4 He} mixtures is of great interest, because it provides a physical realization of a nearly degenerate weakly interacting Fermion system. An understanding of properties of the mixtures has received considerable attention both theoretically and experimentally over the past thirty years. We present here a variational procedure based on the Jastrow function for the ground state of {^3 He}- {^4 He} mixtures by minimizing the total energy of the mixture using the hypernetted-chain (HNC) approximation and the Percus-Yevick (PY) approximation for the two body correlation functions. Our goal is to compute from first principles the internal energy of the system and the various two body correlation functions at various densities and compare the results with experiment. The Jastrow variational method for the ground state energy of liquid {^4 He} consists of the following ansatz for the wave function Psi_alpha {rm(vec r_{1 alpha},} {vec r_{2alpha},} dots, {vec r_{N _alpha})} = prod _{rm i < j} {rm f_ {alphaalpha}(r_{ij}). } For a {^3 He } system the corresponding ansatz is Psi_beta {rm( vec r_{1beta},} {vec r_{2beta },} dots, {vec r_{N_beta})} = {[prod _{i < j} f_{betabeta }(r_{ij})]} Phi {rm( vec r_{1beta},} {vec r_{2beta },} dots, {vec r_{Nbeta}),} where Phi is a Slater determinant of plane waves for the ground state of the Fermion system. The total energy per particle can be written in the form: E = x_sp{alpha}{2} E_{alphaalpha} + x_sp{beta}{2 }E_{betabeta } + 2x_{alpha} x_{beta}E _{alphabeta}, where E_{alphaalpha} , E_{betabeta} , E_{alphabeta} are unknown parameters to be determined from a microscopic theory. Using the Jastrow wave function Psi for the mixture, a general expression is given for the ground state energy in terms of the two body potential and two and three body correlation functions. The Kirkwood Super-position Approximation (KSA) is used for the three-body correlation functions. The antisymmetry of the wave function for Fermions is incorporated following the procedure given earlier by Lado, Inguva and Smith. This procedure for treating the antisymmetry of the wave function simplifies the equations for the two-body correlation functions considerably. The equations for the correlation functions are solved in the hypernetted-chain approximation. Once the two-particle correlation functions for the mixture ( ^3He-^4He) have been obtained, the energy is minimized with respect to the variational parameters involved in the Jastrow wave function. The binding energy and the optimal correlation functions are then obtained as a function of the concentration of ^3He atoms in the mixture. (Abstract shortened with permission of author.).

Examining variation in treatment costs: a cost function for outpatient methadone treatment programs.

PubMed

Dunlap, Laura J; Zarkin, Gary A; Cowell, Alexander J

2008-06-01

To estimate a hybrid cost function of the relationship between total annual cost for outpatient methadone treatment and output (annual patient days and selected services), input prices (wages and building space costs), and selected program and patient case-mix characteristics. Data are from a multistate study of 159 methadone treatment programs that participated in the Center for Substance Abuse Treatment's Evaluation of the Methadone/LAAM Treatment Program Accreditation Project between 1998 and 2000. Using least squares regression for weighted data, we estimate the relationship between total annual costs and selected output measures, wages, building space costs, and selected program and patient case-mix characteristics. Findings indicate that total annual cost is positively associated with program's annual patient days, with a 10 percent increase in patient days associated with an 8.2 percent increase in total cost. Total annual cost also increases with counselor wages (p<.01), but no significant association is found for nurse wages or monthly building costs. Surprisingly, program characteristics and patient case mix variables do not appear to explain variations in methadone treatment costs. Similar results are found for a model with services as outputs. This study provides important new insights into the determinants of methadone treatment costs. Our findings concur with economic theory in that total annual cost is positively related to counselor wages. However, among our factor inputs, counselor wages are the only significant driver of these costs. Furthermore, our findings suggest that methadone programs may realize economies of scale; however, other important factors, such as patient access, should be considered.

Associations between social support, prevalent symptoms and health-related quality of life in Chinese women undergoing treatment for breast cancer: a cross-sectional study using structural equation modelling.

PubMed

So, Winnie K W; Leung, Doris Y P; Ho, Simone S M; Lai, Eve T L; Sit, Janet W H; Chan, Carmen W H

2013-08-01

There is little in the literature exploring the inter-relationship of social support, prevalent symptoms and health-related quality of life (HRQoL) among breast cancer patients. This study examines the inter-relationships among the three variables using the 'Theory of Unpleasant Symptoms' as a framework. 279 Chinese breast cancer patients undergoing treatment were recruited for face-to-face interviews. The instruments used were Chinese versions of the Brief Fatigue Inventory, Brief Pain Inventory, Hospital Anxiety and Depression Scales, Medical Outcomes Study Social Support Survey and Functional Assessment of Cancer Therapy for Breast Cancer. Goodness-of-fit and misfit indices were obtained for the final model (SRMR = 0.034, robust RMSEA = 0.051 and robust CFI = 0.981), and the results showed that social support had large total effects on social/family (total effect = 0.704, P < 0.05) and functional well-being (total effect = 0.450, P < 0.05), but a minimal effect on the breast cancer scale (total effect = 0.036, P > 0.05). The inter-relationships among the three variables give us a better understanding of breast cancer patients' experience and provide guidance for developing effective strategies to improve their HRQoL and relieving unpleasant symptoms. Copyright © 2012 Elsevier Ltd. All rights reserved.

Consistency relations in effective field theory

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

Munshi, Dipak; Regan, Donough, E-mail: D.Munshi@sussex.ac.uk, E-mail: D.Regan@sussex.ac.uk

The consistency relations in large scale structure relate the lower-order correlation functions with their higher-order counterparts. They are direct outcome of the underlying symmetries of a dynamical system and can be tested using data from future surveys such as Euclid. Using techniques from standard perturbation theory (SPT), previous studies of consistency relation have concentrated on continuity-momentum (Euler)-Poisson system of an ideal fluid. We investigate the consistency relations in effective field theory (EFT) which adjusts the SPT predictions to account for the departure from the ideal fluid description on small scales. We provide detailed results for the 3D density contrast δmore » as well as the scaled divergence of velocity θ-bar . Assuming a ΛCDM background cosmology, we find the correction to SPT results becomes important at k ∼> 0.05 h/Mpc and that the suppression from EFT to SPT results that scales as square of the wave number k , can reach 40% of the total at k ≈ 0.25 h/Mpc at z = 0. We have also investigated whether effective field theory corrections to models of primordial non-Gaussianity can alter the squeezed limit behaviour, finding the results to be rather insensitive to these counterterms. In addition, we present the EFT corrections to the squeezed limit of the bispectrum in redshift space which may be of interest for tests of theories of modified gravity.« less

On the Applicability of DLVO Theory to the Prediction of Clay Colloids Stability.

PubMed

Missana; Adell

2000-10-01

The stability behavior of Na-montmorillonite colloids has been studied by combining the analysis of their surface charge properties and time-resolved dynamic light scattering experiments. The chemical surface model for several types of clays, including montmorillonite, has to take into account the double surface charge contribution due to their permanent structural charge and to their pH-dependent charge, which is developed at the edge sites, therefore, these stability studies were carried out as a function of both ionic strength and pH. DLVO theory is largely applied for the prediction of the stability of many colloidal systems, including the natural ones. This work shows that the stability behavior of Na-montmorillonite colloids cannot be satisfactorily reproduced by DLVO theory, using the surface parameters experimentally obtained. Particularly, this theory is unable to explain their pH-dependent stability behavior caused by the small charge at the edge sites. Based on these results, a literature review of DLVO stability prediction of clay colloids was performed. It confirmed that this theory is not capable of taking into account the double contribution to the total surface charge and, at the same time, pointed out the main uncertainties related to the appropriate use of the input parameters for the calculation as, for example, the Hamaker constant or the surface potential. Copyright 2000 Academic Press.

Representations of Complexity: How Nature Appears in Our Theories

PubMed Central

2013-01-01

In science we study processes in the material world. The way these processes operate can be discovered by conducting experiments that activate them, and findings from such experiments can lead to functional complexity theories of how the material processes work. The results of a good functional theory will agree with experimental measurements, but the theory may not incorporate in its algorithmic workings a representation of the material processes themselves. Nevertheless, the algorithmic operation of a good functional theory may be said to make contact with material reality by incorporating the emergent computations the material processes carry out. These points are illustrated in the experimental analysis of behavior by considering an evolutionary theory of behavior dynamics, the algorithmic operation of which does not correspond to material features of the physical world, but the functional output of which agrees quantitatively and qualitatively with findings from a large body of research with live organisms. PMID:28018044

CREATIVE COMPUTATION.

DTIC Science & Technology

ARTIFICIAL INTELLIGENCE , RECURSIVE FUNCTIONS), (*RECURSIVE FUNCTIONS, ARTIFICIAL INTELLIGENCE ), (*MATHEMATICAL LOGIC, ARTIFICIAL INTELLIGENCE ), METAMATHEMATICS, AUTOMATA, NUMBER THEORY, INFORMATION THEORY, COMBINATORIAL ANALYSIS

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

PubMed

Rickayzen, G; Heyes, D M

2013-02-28

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

Role of the Pair Correlation Function in the Dynamical Transition Predicted by Mode Coupling Theory

NASA Astrophysics Data System (ADS)

Nandi, Manoj Kumar; Banerjee, Atreyee; Dasgupta, Chandan; Bhattacharyya, Sarika Maitra

2017-12-01

In a recent study, we have found that for a large number of systems the configurational entropy at the pair level Sc 2, which is primarily determined by the pair correlation function, vanishes at the dynamical transition temperature Tc. Thus, it appears that the information of the transition temperature is embedded in the structure of the liquid. In order to investigate this, we describe the dynamics of the system at the mean field level and, using the concepts of the dynamical density functional theory, show that the dynamical transition temperature depends only on the pair correlation function. Thus, this theory is similar in spirit to the microscopic mode coupling theory (MCT). However, unlike microscopic MCT, which predicts a very high transition temperature, the present theory predicts a transition temperature that is similar to Tc. This implies that the information of the dynamical transition temperature is embedded in the pair correlation function.

Basis convergence of range-separated density-functional theory.

PubMed

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

2015-02-21

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

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.

Abnormal cerebral functional connectivity in esophageal cancer patients with theory of mind deficits in resting state.

PubMed

Cao, Yin; Xiang, JianBo; Qian, Nong; Sun, SuPing; Hu, LiJun; Yuan, YongGui

2015-01-01

To explore the function of the default mode network (DMN) in the psychopathological mechanisms of theory of mind deficits in patients with an esophageal cancer concomitant with depression in resting the state. Twenty-five cases of esophageal cancer with theory of mind deficits (test group) that meet the diagnostic criteria of esophageal cancer and neuropsychological tests, including Beck depression inventory, reading the mind in the eyes, and Faux pas, were included, Another 25 cases of esophageal cancer patients but without theory of mind deficits (control group) were enrolled. Each patient completed a resting-state functional magnetic resonance imaging. The functional connectivity intensities within the cerebral regions in the DMN of all the enrolled patients were analyzed. The results of each group were compared. The functional connectivity of the bilateral prefrontal central region with the precuneus, bilateral posterior cingulate gyrus and bilateral ventral anterior cingulate gyrus in the patients of the test group were all reduced significantly (P < 0.05). In the resting state, the functional connectivity is abnormal in the cerebral regions in the DMN of esophageal cancer patients with theory of mind deficits. The theory of mind deficits might have an important function in the pathogenesis of esophageal cancer.

General dynamical density functional theory for classical fluids.

PubMed

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

2012-09-21

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

Exact partition functions for gauge theories on Rλ3

NASA Astrophysics Data System (ADS)

Wallet, Jean-Christophe

2016-11-01

The noncommutative space Rλ3, a deformation of R3, supports a 3-parameter family of gauge theory models with gauge-invariant harmonic term, stable vacuum and which are perturbatively finite to all orders. Properties of this family are discussed. The partition function factorizes as an infinite product of reduced partition functions, each one corresponding to the reduced gauge theory on one of the fuzzy spheres entering the decomposition of Rλ3. For a particular sub-family of gauge theories, each reduced partition function is exactly expressible as a ratio of determinants. A relation with integrable 2-D Toda lattice hierarchy is indicated.

Attractor neural networks with resource-efficient synaptic connectivity

NASA Astrophysics Data System (ADS)

Pehlevan, Cengiz; Sengupta, Anirvan

Memories are thought to be stored in the attractor states of recurrent neural networks. Here we explore how resource constraints interplay with memory storage function to shape synaptic connectivity of attractor networks. We propose that given a set of memories, in the form of population activity patterns, the neural circuit choses a synaptic connectivity configuration that minimizes a resource usage cost. We argue that the total synaptic weight (l1-norm) in the network measures the resource cost because synaptic weight is correlated with synaptic volume, which is a limited resource, and is proportional to neurotransmitter release and post-synaptic current, both of which cost energy. Using numerical simulations and replica theory, we characterize optimal connectivity profiles in resource-efficient attractor networks. Our theory explains several experimental observations on cortical connectivity profiles, 1) connectivity is sparse, because synapses are costly, 2) bidirectional connections are overrepresented and 3) are stronger, because attractor states need strong recurrence.

Lattice dynamics and elasticity for ε-plutonium [First-principles lattice dynamics for ε-plutonium

DOE PAGES

Söderlind, Per

2017-04-25

Here, lattice dynamics and elasticity for the high-temperature ε phase (body-centered cubic; bcc) of plutonium is predicted utilizing first-principles electronic structure coupled with a self-consistent phonon method that takes phonon-phonon interaction and strong anharmonicity into account. These predictions establish the first sensible lattice-dynamics and elasticity data on ε-Pu. The atomic forces required for the phonon scheme are highly accurate and derived from the total energies obtained from relativistic and parameter-free density-functional theory. The results appear reasonable but no data exist to compare with except those from dynamical mean-field theory that suggest ε-plutonium is mechanically unstable. Fundamental knowledge and understanding ofmore » the high-temperature bcc phase, that is generally present in all actinide metals before melting, is critically important for a proper interpretation of the phase diagram as well as practical modeling of high-temperature properties.« less

Theory of activated transport in bilayer quantum Hall systems.

PubMed

Roostaei, B; Mullen, K J; Fertig, H A; Simon, S H

2008-07-25

We analyze the transport properties of bilayer quantum Hall systems at total filling factor nu=1 in drag geometries as a function of interlayer bias, in the limit where the disorder is sufficiently strong to unbind meron-antimeron pairs, the charged topological defects of the system. We compute the typical energy barrier for these objects to cross incompressible regions within the disordered system using a Hartree-Fock approach, and show how this leads to multiple activation energies when the system is biased. We then demonstrate using a bosonic Chern-Simons theory that in drag geometries current in a single layer directly leads to forces on only two of the four types of merons, inducing dissipation only in the drive layer. Dissipation in the drag layer results from interactions among the merons, resulting in very different temperature dependences for the drag and drive layers, in qualitative agreement with experiment.

A far-wing line shape theory which satisfies the detailed balance principle

NASA Technical Reports Server (NTRS)

Ma, Q.; Tipping, R. H.; Hartmann, J.-M.; Boulet, C.

1995-01-01

A far-wing theory in which the validity of the detailed balance principle is maintained in each step of the derivation is presented. The role of the total density matrix including the initial correlations is analyzed rigorously. By factoring out the rapidly varying terms in the complex-time development operator in the interaction representation, better approximate expressions can be obtained. As a result, the spectral density can be expressed in terms of the line-coupling functions in which two coupled lines are arranged symmetrically and whose frequency detunings are omega - 1/2(omega(sub ji) + omega (sub j'i'). Using the approximate values omega - omega(sub ji) results in expressions that do not satisfy the detailed balance principle. However, this principle remains satisfied for the symmetrized spectral density in which not only the coupled lines are arranged symmetrically, but also the initial and final states belonging to the same lines are arranged symmetrically as well.

Electron-induced scattering dynamics of Boron, Aluminium and Gallium trihalides in the intermediate energy domain

NASA Astrophysics Data System (ADS)

Verma, Pankaj; Alam, Mohammad Jane; Ahmad, Shabbir; Antony, Bobby

2018-05-01

This article is focused on the calculation of electron-induced ionisation and total scattering cross sections by Boron, Aluminium and Gallium trihalide molecules in the intermediate energy domain. The computational formalism, spherical complex optical potential has been employed for the study of these two scattering cross sections. The ionisation cross section has been derived from the inelastic cross section using a semi-empirical method called complex scattering potential-ionisation contribution (CSP-ic) method. We have also calculated the ionisation cross section using the BEB theory with Hartree-Fock and density functional theory (DFT- ωB97XD) orbitals so that a comparison can be made with the cross sections predicted by CSP-ic method. For this theoretical study, we have also calculated polarisability and bond length of some targets which were not found in literature using DFT/B3LYP in Gaussian 09 software.

A field theory approach to the evolution of canonical helicity and energy

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

You, S.

A redefinition of the Lagrangian of a multi-particle system in fields reformulates the single-particle, kinetic, and fluid equations governing fluid and plasma dynamics as a single set of generalized Maxwell's equations and Ohm's law for canonical force-fields. The Lagrangian includes new terms representing the coupling between the motion of particle distributions, between distributions and electromagnetic fields, with relativistic contributions. The formulation shows that the concepts of self-organization and canonical helicity transport are applicable across single-particle, kinetic, and fluid regimes, at classical and relativistic scales. The theory gives the basis for comparing canonical helicity change to energy change in general systems.more » For example, in a fixed, isolated system subject to non-conservative forces, a species' canonical helicity changes less than total energy only if gradients in density or distribution function are shallow.« less

Optimized nested Markov chain Monte Carlo sampling: theory

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

Coe, Joshua D; Shaw, M Sam; Sewell, Thomas D

2009-01-01

Metropolis Monte Carlo sampling of a reference potential is used to build a Markov chain in the isothermal-isobaric ensemble. At the endpoints of the chain, the energy is reevaluated at a different level of approximation (the 'full' energy) and a composite move encompassing all of the intervening steps is accepted on the basis of a modified Metropolis criterion. By manipulating the thermodynamic variables characterizing the reference system we maximize the average acceptance probability of composite moves, lengthening significantly the random walk made between consecutive evaluations of the full energy at a fixed acceptance probability. This provides maximally decorrelated samples ofmore » the full potential, thereby lowering the total number required to build ensemble averages of a given variance. The efficiency of the method is illustrated using model potentials appropriate to molecular fluids at high pressure. Implications for ab initio or density functional theory (DFT) treatment are discussed.« less

Ferromagnetic quantum critical point avoided by the appearance of another magnetic phase in LaCrGe 3 under pressure

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

Taufour, Valentin; Kaluarachchi, Udhara S.; Khasanov, Rustem

2016-07-13

Here, the temperature-pressure phase diagram of the ferromagnet LaCrGe 3 is determined for the first time from a combination of magnetization, muon-spin-rotation, and electrical resistivity measurements. The ferromagnetic phase is suppressed near 2.1 GPa, but quantum criticality is avoided by the appearance of a magnetic phase, likely modulated, AFMQ. Our density functional theory total energy calculations suggest a near degeneracy of antiferromagnetic states with small magnetic wave vectors Q allowing for the potential of an ordering wave vector evolving from Q=0 to finite Q, as expected from the most recent theories on ferromagnetic quantum criticality. Our findings show that LaCrGemore » 3 is a very simple example to study this scenario of avoided ferromagnetic quantum criticality and will inspire further study on this material and other itinerant ferromagnets.« less

Electronic and Magnetic Properties of Cd-Doped PuRhIn5

NASA Astrophysics Data System (ADS)

Zhu, Jian-Xin

Since their discovery nearly a decade ago, plutonium-based superconductors have attracted considerable interest, which is now heightened by the latest discovery of superconductivity in other Pu-115 compounds. Within the generalized gradient approximation (GGA) of density functional theory and its combination with the dynamical mean-field theory, we present a study of electronic structure in the paramagnetic state of Cd-doped PuRhIn5. A doping-induced delocalization-localization transition is identified. In addition, the spin-polarized GGA-based total energy calculations are performed to determine the magnetic exchange interactions in the pristine PuRhIn5. The implication to the nature of quantum criticality is discussed. This work was carried out under the auspices of the National Nuclear Security Administration of the U.S. Department of Energy at LANL under Contract No. DE-AC52-06NA25396, and was supported by the LANL ASC Program.

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.

Natural History of Dependency in the Elderly: A 24-Year Population-Based Study Using a Longitudinal Item Response Theory Model.

PubMed

Edjolo, Arlette; Proust-Lima, Cécile; Delva, Fleur; Dartigues, Jean-François; Pérès, Karine

2016-02-15

We aimed to describe the hierarchical structure of Instrumental Activities of Daily Living (IADL) and basic Activities of Daily Living (ADL) and trajectories of dependency before death in an elderly population using item response theory methodology. Data were obtained from a population-based French cohort study, the Personnes Agées QUID (PAQUID) Study, of persons aged ≥65 years at baseline in 1988 who were recruited from 75 randomly selected areas in Gironde and Dordogne. We evaluated IADL and ADL data collected at home every 2-3 years over a 24-year period (1988-2012) for 3,238 deceased participants (43.9% men). We used a longitudinal item response theory model to investigate the item sequence of 11 IADL and ADL combined into a single scale and functional trajectories adjusted for education, sex, and age at death. The findings confirmed the earliest losses in IADL (shopping, transporting, finances) at the partial limitation level, and then an overlapping of concomitant IADL and ADL, with bathing and dressing being the earliest ADL losses, and finally total losses for toileting, continence, eating, and transferring. Functional trajectories were sex-specific, with a benefit of high education that persisted until death in men but was only transient in women. An in-depth understanding of this sequence provides an early warning of functional decline for better adaptation of medical and social care in the elderly. © The Author 2016. Published by Oxford University Press on behalf of the Johns Hopkins Bloomberg School of Public Health. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

First-principles theory of iron up to earth-core pressures: Structural, vibrational, and elastic properties

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

Soederlind, P.; Moriarty, J.A.; Wills, J.M.

1996-06-01

{ital Ab} {ital initio} electronic-structure calculations, based on density-functional theory and a full-potential linear-muffin-tin-orbital method, have been used to predict crystal-structure phase stabilities, elastic constants, and Brillouin-zone-boundary phonons for iron under compression. Total energies for five crystal structures, bcc, fcc, bct, hcp, and dhcp, have been calculated over a wide volume range. In agreement with experiment and previous theoretical calculations, a magnetic bcc ground state is obtained at ambient pressure and a nonmagnetic hcp ground state is found at high pressure, with a predicted bcc {r_arrow} hcp phase transition at about 10 GPa. Also in agreement with very recent diamond-anvil-cellmore » experiments, a metastable dhcp phase is found at high pressure, which remains magnetic and consequently accessible at high temperature up to about 50 GPa. In addition, the bcc structure becomes mechanically unstable at pressures above 2 Mbar (200 GPa) and a metastable, but still magnetic, bct phase ({ital c}/{ital a} {approx_equal} 0.875) develops. For high-pressure nonmagnetic iron, fcc and hcp elastic constants and fcc phonon frequencies have been calculated to above 4 Mbar. These quantities rise smoothly with pressure, but an increasing tendency towards elastic anisotropy as a function of compression is observed, and this has important implications for the solid inner-core of the earth. The fcc elastic-constant and phonon data have also been used in combination with generalized pseudopotential theory to develop many-body interatomic potentials, from which high-temperature thermodynamic properties and melting can be obtained. In this paper, these potentials have been used to calculate full fcc and hcp phonon spectra and corresponding Debye temperatures as a function of compression. {copyright} {ital 1996 The American Physical Society.}« less

Effective on-site Coulomb interaction and electron configurations in transition-metal complexes from constraint density functional theory

NASA Astrophysics Data System (ADS)

Nawa, Kenji; Nakamura, Kohji; Akiyama, Toru; Ito, Tomonori; Weinert, Michael

Effective on-site Coulomb interactions (Ueff) and electron configurations in the localized d and f orbitals of metal complexes in transition-metal oxides and organometallic molecules, play a key role in the first-principles search for the true ground-state. However, wide ranges of values in the Ueff parameter of a material, even in the same ionic state, are often reported. Here, we revisit this issue from constraint density functional theory (DFT) by using the full-potential linearized augmented plane wave method. The Ueff parameters for prototypical transition-metal oxides, TMO (TM =Mn, Fe, Co, Ni), were calculated by the second derivative of the total energy functional with respect to the d occupation numbers inside the muffin-tin (MT) spheres as a function of the sphere radius. We find that the calculated Ueff values depend significantly on the MT radius, with a variation of more than 3 eV when the MT radius changes from 2.0 to 2.7 a.u., but importantly an identical valence band structure can be produced in all the cases, with an approximate scaling of Ueff. This indicates that a simple transferability of the Ueff value among different calculation methods is not allowed. We further extend the constraint DFT to treat various electron configurations of the localized d-orbitals in organometallic molecules, TMCp2 (TM =Cr, Mn, Fe, Co, Ni), and find that the calculated Ueff values can reproduce the experimentally determined ground-state electron configurations.

Divide-and-conquer density functional theory on hierarchical real-space grids: Parallel implementation and applications

NASA Astrophysics Data System (ADS)

Shimojo, Fuyuki; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya

2008-02-01

A linear-scaling algorithm based on a divide-and-conquer (DC) scheme has been designed to perform large-scale molecular-dynamics (MD) simulations, in which interatomic forces are computed quantum mechanically in the framework of the density functional theory (DFT). Electronic wave functions are represented on a real-space grid, which is augmented with a coarse multigrid to accelerate the convergence of iterative solutions and with adaptive fine grids around atoms to accurately calculate ionic pseudopotentials. Spatial decomposition is employed to implement the hierarchical-grid DC-DFT algorithm on massively parallel computers. The largest benchmark tests include 11.8×106 -atom ( 1.04×1012 electronic degrees of freedom) calculation on 131 072 IBM BlueGene/L processors. The DC-DFT algorithm has well-defined parameters to control the data locality, with which the solutions converge rapidly. Also, the total energy is well conserved during the MD simulation. We perform first-principles MD simulations based on the DC-DFT algorithm, in which large system sizes bring in excellent agreement with x-ray scattering measurements for the pair-distribution function of liquid Rb and allow the description of low-frequency vibrational modes of graphene. The band gap of a CdSe nanorod calculated by the DC-DFT algorithm agrees well with the available conventional DFT results. With the DC-DFT algorithm, the band gap is calculated for larger system sizes until the result reaches the asymptotic value.

Coulomb Scattering in the Massless Nelson Model III: Ground State Wave Functions and Non-commutative Recurrence Relations

NASA Astrophysics Data System (ADS)

Dybalski, Wojciech; Pizzo, Alessandro

2018-02-01

Let $H_{P,\\sigma}$ be the single-electron fiber Hamiltonians of the massless Nelson model at total momentum $P$ and infrared cut-off $\\sigma>0$. We establish detailed regularity properties of the corresponding $n$-particle ground state wave functions $f^n_{P,\\sigma}$ as functions of $P$ and $\\sigma$. In particular, we show that \\[ |\\partial_{P^j}f^{n}_{P,\\sigma}(k_1,\\ldots, k_n)|, \\ \\ |\\partial_{P^j} \\partial_{P^{j'}} f^{n}_{P,\\sigma}(k_1,\\ldots, k_n)| \\leq \\frac{1}{\\sqrt{n!}} \\frac{(c\\lambda_0)^n}{\\sigma^{\\delta_{\\lambda_0}}} \\prod_{i=1}^n\\frac{ \\chi_{[\\sigma,\\kappa)}(k_i)}{|k_i|^{3/2}}, \\] where $c$ is a numerical constant, $\\lambda_0\\mapsto \\delta_{\\lambda_0}$ is a positive function of the maximal admissible coupling constant which satisfies $\\lim_{\\lambda_0\\to 0}\\delta_{\\lambda_0}=0$ and $\\chi_{[\\sigma,\\kappa)}$ is the (approximate) characteristic function of the energy region between the infrared cut-off $\\sigma$ and the ultraviolet cut-off $\\kappa$. While the analysis of the first derivative is relatively straightforward, the second derivative requires a new strategy. By solving a non-commutative recurrence relation we derive a novel formula for $f^n_{P,\\sigma}$ with improved infrared properties. In this representation $\\partial_{P^{j'}}\\partial_{P^{j}}f^n_{P,\\sigma}$ is amenable to sharp estimates obtained by iterative analytic perturbation theory in part II of this series of papers. The bounds stated above are instrumental for scattering theory of two electrons in the Nelson model, as explained in part I of this series.

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.

Density function theoretical study on the complex involved in Th atom-activated C-C bond in C2H6

NASA Astrophysics Data System (ADS)

Qing-Qing, Wang; Peng, Li; Tao, Gao; Hong-Yan, Wang; Bing-Yun, Ao

2016-06-01

Density functional theory (DFT) calculations are performed to investigate the reactivity of Th atom toward ethane C-C bond activation. A comprehensive description of the reaction mechanisms leading to two different reaction products is presented. We report a complete exploration of the potential energy surfaces by taking into consideration different spin states. In addition, the intermediate and transition states along the reaction paths are characterized. Total, partial, and overlap population density of state diagrams and analyses are also presented. Furthermore, the natures of the chemical bonding of intermediate and transition states are studied by using topological method combined with electron localization function (ELF) and Mayer bond order. Infrared spectrum (IR) is obtained and further discussed based on the optimized geometries. Project supported by the National Natural Science Foundation of China (Grant Nos. 21371160, 21401173, and 11364023).

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.

A classical density-functional theory for describing water interfaces.

PubMed

Hughes, Jessica; Krebs, Eric J; Roundy, David

2013-01-14

We develop a classical density functional for water which combines the White Bear fundamental-measure theory (FMT) functional for the hard sphere fluid with attractive interactions based on the statistical associating fluid theory variable range (SAFT-VR). This functional reproduces the properties of water at both long and short length scales over a wide range of temperatures and is computationally efficient, comparable to the cost of FMT itself. We demonstrate our functional by applying it to systems composed of two hard rods, four hard rods arranged in a square, and hard spheres in water.

Re-evaluating concepts of biological function in clinical medicine: towards a new naturalistic theory of disease.

PubMed

Chin-Yee, Benjamin; Upshur, Ross E G

2017-08-01

Naturalistic theories of disease appeal to concepts of biological function, and use the notion of dysfunction as the basis of their definitions. Debates in the philosophy of biology demonstrate how attributing functions in organisms and establishing the function-dysfunction distinction is by no means straightforward. This problematization of functional ascription has undermined naturalistic theories and led some authors to abandon the concept of dysfunction, favoring instead definitions based in normative criteria or phenomenological approaches. Although this work has enhanced our understanding of disease and illness, we need not necessarily abandon naturalistic concepts of function and dysfunction in the disease debate. This article attempts to move towards a new naturalistic theory of disease that overcomes the limitations of previous definitions and offers advantages in the clinical setting. Our approach involves a re-evaluation of concepts of biological function employed by naturalistic theories. Drawing on recent insights from the philosophy of biology, we develop a contextual and evaluative account of function that is better suited to clinical medicine and remains consistent with contemporary naturalism. We also show how an updated naturalistic view shares important affinities with normativist and phenomenological positions, suggesting a possibility for consilience in the disease debate.

Theory of mind and executive function during middle childhood across cultures.

PubMed

Wang, Zhenlin; Devine, Rory T; Wong, Keri K; Hughes, Claire

2016-09-01

Previous studies with preschoolers have reported "East-West" contrasts in children's executive function (East>West) and theory of mind (East

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

NASA Astrophysics Data System (ADS)

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

2005-01-01

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

The theory of spherically symmetric thin shells in conformal gravity

NASA Astrophysics Data System (ADS)

Berezin, Victor; Dokuchaev, Vyacheslav; Eroshenko, Yury

The spherically symmetric thin shells are the nearest generalizations of the point-like particles. Moreover, they serve as the simple sources of the gravitational fields both in General Relativity and much more complex quadratic gravity theories. We are interested in the special and physically important case when all the quadratic in curvature tensor (Riemann tensor) and its contractions (Ricci tensor and scalar curvature) terms are present in the form of the square of Weyl tensor. By definition, the energy-momentum tensor of the thin shell is proportional to Diracs delta-function. We constructed the theory of the spherically symmetric thin shells for three types of gravitational theories with the shell: (1) General Relativity; (2) Pure conformal (Weyl) gravity where the gravitational part of the total Lagrangian is just the square of the Weyl tensor; (3) Weyl-Einstein gravity. The results are compared with these in General Relativity (Israel equations). We considered in detail the shells immersed in the vacuum. Some peculiar properties of such shells are found. In particular, for the traceless ( = massless) shell, it is shown that their dynamics cannot be derived from the matching conditions and, thus, is completely arbitrary. On the contrary, in the case of the Weyl-Einstein gravity, the trajectory of the same type of shell is completely restored even without knowledge of the outside solution.

A Safari Through Density Functional Theory

NASA Astrophysics Data System (ADS)

Dreizler, Reiner M.; Lüdde, Cora S.

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

Structure and dynamics of [3.3]paracyclophane as studied by nuclear magnetic resonance and density functional theory calculations.

PubMed

Dodziuk, Helena; Szymański, Sławomir; Jaźwiński, Jarosław; Marchwiany, Maciej E; Hopf, Henning

2010-09-30

Strained cyclophanes with small (-CH(2)-)(n) bridges connecting two benzene rings are interesting objects of basic research, mostly because of the nonplanarity of the rings and of interference of π-electrons of the latter. For title [3.3]paracyclophane, in solutions occurring in two interconverting cis and trans conformers, the published nuclear magnetic resonance (NMR) data are incomplete and involve its partially deuterated isotopomers. In this paper, variable-temperature NMR studies of its perprotio isotopomer combined with DFT quantum chemical calculations provide a complete characterization of the solution structure, NMR parameters, and interconversion of the cis and trans isomers of the title compound. Using advanced methods of spectral analysis, total quantitative interpretation of its proton NMR spectra in both the static and dynamic regimes is conducted. In particular, not only the geminal but also all of the vicinal J(HH) values for the bridge protons are determined, and for the first time, complete Arrhenius data for the interconversion process are reported. The experimental proton and carbon chemical shifts and the (n)J(HH), (1)J(CH), and (1)J(CC) coupling constants are satisfactorily reproduced theoretically by the values obtained from the density functional theory calculations.

Vibrational analysis, NBO analysis, NMR, UV-VIS, hyperpolarizability analysis of Trimethadione by density functional theory

NASA Astrophysics Data System (ADS)

Vijayachamundeeswari, S. P.; Yagna Narayana, B.; Jone Pradeepa, S.; Sundaraganesan, N.

2015-11-01

Trimethadione (TMD) is an anticonvulsant drug widely used against absences seizures. We have characterised the TMD by various spectra including UV-VIS, IR, Raman, GC-MS and NMR. In this work, we made use of Density Functional Theory (DFT) B3LYP method with 6-31G (d, p) basis set, to calculate the molecular structure of TMD, and predicted its infrared, Raman and ultraviolet spectra for the first time. FT-IR and FT-Raman spectra were recorded in the region 4000-400 cm-1 and 3500-50 cm-1, respectively. The vibrational frequencies were calculated and scaled values were compared with the experimental FT-IR and FT-Raman spectra. The observed and calculated frequencies are found to be in good agreement. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes. The optimized geometry parameters were calculated. NMR chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. The predicted first hyperpolarizibility also shows that the molecule might have convincingly good nonlinear optical (NLO) activities. The calculated HOMO-LUMO energy gap discloses that charge transfer occurs within the molecule.

The MONET code for the evaluation of the dose in hadrontherapy

NASA Astrophysics Data System (ADS)

Embriaco, A.

2018-01-01

The MONET is a code for the computation of the 3D dose distribution for protons in water. For the lateral profile, MONET is based on the Molière theory of multiple Coulomb scattering. To take into account also the nuclear interactions, we add to this theory a Cauchy-Lorentz function, where the two parameters are obtained by a fit to a FLUKA simulation. We have implemented the Papoulis algorithm for the passage from the projected to a 2D lateral distribution. For the longitudinal profile, we have implemented a new calculation of the energy loss that is in good agreement with simulations. The inclusion of the straggling is based on the convolution of energy loss with a Gaussian function. In order to complete the longitudinal profile, also the nuclear contributions are included using a linear parametrization. The total dose profile is calculated in a 3D mesh by evaluating at each depth the 2D lateral distributions and by scaling them at the value of the energy deposition. We have compared MONET with FLUKA in two cases: a single Gaussian beam and a lateral scan. In both cases, we have obtained a good agreement for different energies of protons in water.

The vibrational spectroscopic studies and molecular property analysis of L-Phenylalanine using quantum chemical method

NASA Astrophysics Data System (ADS)

Borah, Mukunda Madhab; Devi, Th. Gomti

2017-05-01

In the present work, L-phenylalanine is studied using the experimental and theoretical methods. The spectral characterization of the molecule has been done using Raman, FTIR, Hartee-Fock(HF), density functional theory (DFT) and vibrational energy distribution analysis (VEDA) calculation. The optimization of the molecule has been studied using basis set HF/6-31G(d,p) and B3LYP/6-31G(d,p) for Hartree Fock and density functional theory calculation. The complete vibrational assignment of the molecule in monomer and dimer states have been attempted. The potential energy distribution and normal mode analysis are also carried out to determine the contributions of bond oscillators in each normal mode. The molecular geometry, HOMO-LUMO energy gap, molecular hardness (η), ionization energy (IE), electron affinity (EA), total energy and dipole moment were determined from the calculated data. The observed experimental and the scaled theoretical results are compared and found to be in good agreement. The vibrational assignment of molecule in different dimer states has also been done using SERS data and better correlated Raman peaks are observed as compare to normal Raman technique.

[Density functional theory studies on structure and spectrum of Cu3 Ti cluster].

PubMed

Wei, Yong-Hui; Cheng, Jian-Bo; Zhao, Bing; Lombardi, John R

2008-07-01

Bulk intermetallic Ti-Cu compounds have been found to possess special properties, including increased hardness, as well as displaying enhanced sound absorption and e shape memory. Since only one Raman progression is observed, there is not sufficient information to determine the structure of TiCu3. The different structures and vibrational frequencies of the Cu3 Ti cluster were studied by means of the density functional theory with SVWN5, B3LYP and BPW91 methods at basis sets of lanl2dz, 6-31g, 6-311g, 6-311g(d), 6-311 +/- g(2df) and 6-311 +/- g(3d2f). The calculated results show that the ground state of the Cu3 Ti cluster is a e-type structure with the C2v point group symmetry, and the bond lengths and vibrational frequencies of Cu3 T are considerably dependent on the variation of basis sets. We observed only a single Raman progression in approximately 300 cm(-1). This progression is most likely the totally symmetric stretch. The computed and observed Raman spectra were also compared with each other.

Projector Augmented-Wave formulation of response to strain and electric field perturbation within the density-functional perturbation theory

NASA Astrophysics Data System (ADS)

Martin, Alexandre; Torrent, Marc; Caracas, Razvan

2015-03-01

A formulation of the response of a system to strain and electric field perturbations in the pseudopotential-based density functional perturbation theory (DFPT) has been proposed by D.R Hamman and co-workers. It uses an elegant formalism based on the expression of DFT total energy in reduced coordinates, the key quantity being the metric tensor and its first and second derivatives. We propose to extend this formulation to the Projector Augmented-Wave approach (PAW). In this context, we express the full elastic tensor including the clamped-atom tensor, the atomic-relaxation contributions (internal stresses) and the response to electric field change (piezoelectric tensor and effective charges). With this we are able to compute the elastic tensor for all materials (metals and insulators) within a fully analytical formulation. The comparison with finite differences calculations on simple systems shows an excellent agreement. This formalism has been implemented in the plane-wave based DFT ABINIT code. We apply it to the computation of elastic properties and seismic-wave velocities of iron with impurity elements. By analogy with the materials contained in meteorites, tested impurities are light elements (H, O, C, S, Si).

Fluids density functional theory and initializing molecular dynamics simulations of block copolymers

NASA Astrophysics Data System (ADS)

Brown, Jonathan R.; Seo, Youngmi; Maula, Tiara Ann D.; Hall, Lisa M.

2016-03-01

Classical, fluids density functional theory (fDFT), which can predict the equilibrium density profiles of polymeric systems, and coarse-grained molecular dynamics (MD) simulations, which are often used to show both structure and dynamics of soft materials, can be implemented using very similar bead-based polymer models. We aim to use fDFT and MD in tandem to examine the same system from these two points of view and take advantage of the different features of each methodology. Additionally, the density profiles resulting from fDFT calculations can be used to initialize the MD simulations in a close to equilibrated structure, speeding up the simulations. Here, we show how this method can be applied to study microphase separated states of both typical diblock and tapered diblock copolymers in which there is a region with a gradient in composition placed between the pure blocks. Both methods, applied at constant pressure, predict a decrease in total density as segregation strength or the length of the tapered region is increased. The predictions for the density profiles from fDFT and MD are similar across materials with a wide range of interfacial widths.

Trajectory fitting in function space with application to analytic modeling of surfaces

NASA Technical Reports Server (NTRS)

Barger, Raymond L.

1992-01-01

A theory for representing a parameter-dependent function as a function trajectory is described. Additionally, a theory for determining a piecewise analytic fit to the trajectory is described. An example is given that illustrates the application of the theory to generating a smooth surface through a discrete set of input cross-section shapes. A simple procedure for smoothing in the parameter direction is discussed, and a computed example is given. Application of the theory to aerodynamic surface modeling is demonstrated by applying it to a blended wing-fuselage surface.

The Interpolation Theory of Radial Basis Functions

NASA Astrophysics Data System (ADS)

Baxter, Brad

2010-06-01

In this dissertation, it is first shown that, when the radial basis function is a p-norm and 1 < p < 2, interpolation is always possible when the points are all different and there are at least two of them. We then show that interpolation is not always possible when p > 2. Specifically, for every p > 2, we construct a set of different points in some Rd for which the interpolation matrix is singular. The greater part of this work investigates the sensitivity of radial basis function interpolants to changes in the function values at the interpolation points. Our early results show that it is possible to recast the work of Ball, Narcowich and Ward in the language of distributional Fourier transforms in an elegant way. We then use this language to study the interpolation matrices generated by subsets of regular grids. In particular, we are able to extend the classical theory of Toeplitz operators to calculate sharp bounds on the spectra of such matrices. Applying our understanding of these spectra, we construct preconditioners for the conjugate gradient solution of the interpolation equations. Our main result is that the number of steps required to achieve solution of the linear system to within a required tolerance can be independent of the number of interpolation points. The Toeplitz structure allows us to use fast Fourier transform techniques, which imp lies that the total number of operations is a multiple of n log n, where n is the number of interpolation points. Finally, we use some of our methods to study the behaviour of the multiquadric when its shape parameter increases to infinity. We find a surprising link with the sinus cardinalis or sinc function of Whittaker. Consequently, it can be highly useful to use a large shape parameter when approximating band-limited functions.

A Domain-Specific Language for Discrete Mathematics

NASA Astrophysics Data System (ADS)

Jha, Rohit; Samuel, Alfy; Pawar, Ashmee; Kiruthika, M.

2013-05-01

This paper discusses a Domain Specific Language (DSL) that has been developed to enable implementation of concepts of discrete mathematics. A library of data types and functions provides functionality which is frequently required by users. Covering the areas of Mathematical Logic, Set Theory, Functions, Graph Theory, Number Theory, Linear Algebra and Combinatorics, the language's syntax is close to the actual notation used in the specific fields.

Instanton operators and symmetry enhancement in 5d supersymmetric quiver gauge theories

NASA Astrophysics Data System (ADS)

Yonekura, Kazuya

2015-07-01

We consider general 5d SU( N ) quiver gauge theories whose nodes form an ADE Dynkin diagram of type G. Each node has SU( N i ) gauge group of general rank, Chern-Simons level κ i and additional w i fundamentals. When the total flavor number at each node is less than or equal to 2 N i - 2| κ i |, we give general rules under which the symmetries associated to instanton currents are enhanced to G × G or a subgroup of it in the UV 5d superconformal theory. When the total flavor number violates that condition at some of the nodes, further enhancement of flavor symmetries occurs. In particular we find a large class of gauge theories interpreted as S 1 compactification of 6d superconformal theories which are waiting for string/F-theory realization. We also consider hypermultiplets in (anti-)symmetric representation.

An Applied Physicist Does Econometrics

NASA Astrophysics Data System (ADS)

Taff, L. G.

2010-02-01

The biggest problem those attempting to understand econometric data, via modeling, have is that economics has no F = ma. Without a theoretical underpinning, econometricians have no way to build a good model to fit observations to. Physicists do, and when F = ma failed, we knew it. Still desiring to comprehend econometric data, applied economists turn to mis-applying probability theory---especially with regard to the assumptions concerning random errors---and choosing extremely simplistic analytical formulations of inter-relationships. This introduces model bias to an unknown degree. An applied physicist, used to having to match observations to a numerical or analytical model with a firm theoretical basis, modify the model, re-perform the analysis, and then know why, and when, to delete ``outliers'', is at a considerable advantage when quantitatively analyzing econometric data. I treat two cases. One is to determine the household density distribution of total assets, annual income, age, level of education, race, and marital status. Each of these ``independent'' variables is highly correlated with every other but only current annual income and level of education follow a linear relationship. The other is to discover the functional dependence of total assets on the distribution of assets: total assets has an amazingly tight power law dependence on a quadratic function of portfolio composition. Who knew? )

Three predictions of the economic concept of unit price in a choice context.

PubMed

Madden, G J; Bickel, W K; Jacobs, E A

2000-01-01

Economic theory makes three predictions about consumption and response output in a choice situation: (a) When plotted on logarithmic coordinates, total consumption (i.e., summed across concurrent sources of reinforcement) should be a positively decelerating function, and total response output should be a bitonic function of unit price increases; (b) total consumption and response output should be determined by the value of the unit price ratio, independent of its cost and benefit components; and (c) when a reinforcer is available at the same unit price across all sources of reinforcement, consumption should be equal between these sources. These predictions were assessed in human cigarette smokers who earned cigarette puffs in a two-choice situation at a range of unit prices. In some sessions, smokers chose between different amounts of puffs, both available at identical unit prices. Individual subjects' data supported the first two predictions but failed to support the third. Instead, at low unit prices, the relatively larger reinforcer (and larger response requirement) was preferred, whereas at high unit prices, the smaller reinforcer (and smaller response requirement) was preferred. An expansion of unit price is proposed in which handling costs and the discounted value of reinforcers available according to ratio schedules are incorporated.

Exergoeconomic analysis and optimization of an evaporator for a binary mixture of fluids in an organic Rankine cycle

NASA Astrophysics Data System (ADS)

Li, You-Rong; Du, Mei-Tang; Wang, Jian-Ning

2012-12-01

This paper focuses on the research of an evaporator with a binary mixture of organic working fluids in the organic Rankine cycle. Exergoeconomic analysis and performance optimization were performed based on the first and second laws of thermodynamics, and the exergoeconomic theory. The annual total cost per unit heat transfer rate was introduced as the objective function. In this model, the exergy loss cost caused by the heat transfer irreversibility and the capital cost were taken into account; however, the exergy loss due to the frictional pressure drops, heat dissipation to surroundings, and the flow imbalance were neglected. The variation laws of the annual total cost with respect to the number of transfer units and the temperature ratios were presented. Optimal design parameters that minimize the objective function had been obtained, and the effects of some important dimensionless parameters on the optimal performances had also been discussed for three types of evaporator flow arrangements. In addition, optimal design parameters of evaporators were compared with those of condensers.

Factor demand in Swedish manufacturing industry with special reference to the demand for energy. Instantaneous adjustment models; some results

NASA Astrophysics Data System (ADS)

Sjoeholm, K. R.

1981-02-01

The dual approach to the theory of production is used to estimate factor demand functions of the Swedish manufacturing industry. Two approximations of the cost function, the translog and the generalized Leontief models, are used. The price elasticities of the factor demand do not seem to depend on the choice of model. This is at least true as to the sign pattern and as to the inputs capital, labor, total energy and other materials. Total energy is separated into solid fuels, gasoline, fuel oil, electricity and a residual. Fuel oil and electricity are found to be substitutes by both models. Capital and energy are shown to be substitutes. This implies that Swedish industry will save more energy if the capital cost can be reduced. Both models are, in the best versions, able to detect an inappropriate variable. The assumption of perfect competition on the product market, is shown to be inadequate by both models. When this assumption is relaxed, the normal substitution pattern among the inputs is resumed.

The current status of REH theory. [Random Evolutionary Hits in biological molecular evolution

NASA Technical Reports Server (NTRS)

Holmquist, R.; Jukes, T. H.

1981-01-01

A response is made to the evaluation of Fitch (1980) of REH (random evolutionary hits) theory for the evolutionary divergence of proteins and nucleic acids. Correct calculations for the beta hemoglobin mRNAs of the human, mouse and rabbit in the absence and presence of selective constraints are summarized, and it is shown that the alternative evolutionary analysis of Fitch underestimates the total fixed mutations. It is further shown that the model used by Fitch to test for the completeness of the count of total base substitutions is in fact a variant of REH theory. Considerations of the variance inherent in evolutionary estimations are also presented which show the REH model to produce no more variance than other evolutionary models. In the reply, it is argued that, despite the objections raised, REH theory applied to proteins gives inaccurate estimates of total gene substitutions. It is further contended that REH theory developed for nucleic sequences suffers from problems relating to the frequency of nucleotide substitutions, the identity of the codons accepting silent and amino acid-changing substitutions, and estimate uncertainties.

Comparison of two leading uniform theories of edge diffraction with the exact uniform asymptotic solution

NASA Technical Reports Server (NTRS)

Boersma, J.; Rahmat-Samii, Y.

1980-01-01

The diffraction of an arbitrary cylindrical wave by a half-plane has been treated by Rahmat-Samii and Mittra who used a spectral domain approach. In this paper, their exact solution for the total field is expressed in terms of a new integral representation. For large wave number k, two rigorous procedures are described for the exact uniform asymptotic expansion of the total field solution. The uniform expansions obtained are valid in the entire space, including transition regions around the shadow boundaries. The final results are compared with the formulations of two leading uniform theories of edge diffraction, namely, the uniform asymptotic theory and the uniform theory of diffraction. Some unique observations and conclusions are made in relating the two theories.

Universal binding energy relation for cleaved and structurally relaxed surfaces.

PubMed

Srirangarajan, Aarti; Datta, Aditi; Gandi, Appala Naidu; Ramamurty, U; Waghmare, U V

2014-02-05

The universal binding energy relation (UBER), derived earlier to describe the cohesion between two rigid atomic planes, does not accurately capture the cohesive properties when the cleaved surfaces are allowed to relax. We suggest a modified functional form of UBER that is analytical and at the same time accurately models the properties of surfaces relaxed during cleavage. We demonstrate the generality as well as the validity of this modified UBER through first-principles density functional theory calculations of cleavage in a number of crystal systems. Our results show that the total energies of all the relaxed surfaces lie on a single (universal) energy surface, that is given by the proposed functional form which contains an additional length-scale associated with structural relaxation. This functional form could be used in modelling the cohesive zones in crack growth simulation studies. We find that the cohesive law (stress-displacement relation) differs significantly in the case where cracked surfaces are allowed to relax, with lower peak stresses occurring at higher displacements.

Green's function and image system for the Laplace operator in the prolate spheroidal geometry

NASA Astrophysics Data System (ADS)

Xue, Changfeng; Deng, Shaozhong

2017-01-01

In the present paper, electrostatic image theory is studied for Green's function for the Laplace operator in the case where the fundamental domain is either the exterior or the interior of a prolate spheroid. In either case, an image system is developed to consist of a point image inside the complement of the fundamental domain and an additional symmetric continuous surface image over a confocal prolate spheroid outside the fundamental domain, although the process of calculating such an image system is easier for the exterior than for the interior Green's function. The total charge of the surface image is zero and its centroid is at the origin of the prolate spheroid. In addition, if the source is on the focal axis outside the prolate spheroid, then the image system of the exterior Green's function consists of a point image on the focal axis and a line image on the line segment between the two focal points.

Analysis of the structural, electronic and optic properties of Ni doped MgSiP{sub 2} semiconductor chalcopyrite compound

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

Kocak, Belgin, E-mail: koakbelgin@gmail.com; Ciftci, Yasemin Oztekin, E-mail: yasemin@gazi.edu.tr

2016-03-25

The structural, electronic band structure and optic properties of the Ni doped MgSiP{sub 2} chalcopyrite compound have been performed by using first-principles method in the density functional theory (DFT) as implemented in Vienna Ab-initio Simulation Package (VASP). The generalized gradient approximation (GGA) in the scheme of Perdew, Burke and Ernzerhof (PBE) is used for the exchange and correlation functional. The present lattice constant (a) follows generally the Vegard’s law. The electronic band structure, total and partial density of states (DOS and PDOS) are calculated. We present data for the frequency dependence of imaginary and real parts of dielectric functions ofmore » Ni doped MgSiP{sub 2}. For further investigation of the optical properties the reflectivity, refractive index, extinction coefficient and electron energy loss function are also predicted. Our obtained results indicate that the lattice constants, electronic band structure and optical properties of this compound are dependent on the substitution concentration of Ni.« less

Wave Function and Emergent SU(2) Symmetry in the ν_{T}=1 Quantum Hall Bilayer.

PubMed

Lian, Biao; Zhang, Shou-Cheng

2018-02-16

We propose a trial wave function for the quantum Hall bilayer system of total filling factor ν_{T}=1 at a layer distance d to magnetic length ℓ ratio d/ℓ=κ_{c1}≈1.1, where the lowest charged excitation is known to have a level crossing. The wave function has two-particle correlations, which fit well with those in previous numerical studies, and can be viewed as a Bose-Einstein condensate of free excitons formed by composite bosons and anticomposite bosons in different layers. We show the free nature of these excitons indicating an emergent SU(2) symmetry for the composite bosons at d/ℓ=κ_{c1}, which leads to the level crossing in low-lying charged excitations. We further show the overlap between the trial wave function, and the ground state of a small size exact diagonalization is peaked near d/ℓ=κ_{c1}, which supports our theory.

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.

Basis convergence of range-separated density-functional theory

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

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

2015-02-21

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

On the Large R-charge Expansion in N=2 Superconformal Field Theories

NASA Astrophysics Data System (ADS)

Hellerman, Simeon; Maeda, Shunsuke

2017-12-01

In this note we study two point functions of Coulomb branch chiral ring elements with large R-charge, in quantum field theories with N=2 superconformal symmetry in four spacetime dimensions. Focusing on the case of one-dimensional Coulomb branch, we use the effective-field-theoretic methods of [1], to estimate the two-point correlation function Y_n≡ {|x-y|}^{2n{Δ}_O}< {(O(x))}^n{(\\overlineO(y))}^n> in the limit where the operator insertion O^n has large total R-charge J=n{Δ}_O . We show that Y_n has a nontrivial but universal asymptotic expansion at large J , of the form Y_n from "Euclid Math One" (0x3D)J!{(|{N}_O|/2π)}^{2J}J^{α }{\\tildeY}_n, where {\\tildeY}_n approaches a constant as n → ∞, and {N}_O is an n-independent constant describing on the normalization of the operator relative to the effective Abelian gauge coupling. The exponent α is a positive number proportional to the difference between the a-anomaly coefficient of the underlying CFT and that of the effective theory of the Coulomb branch. For Lagrangian SCFT, we check our predictions for the logarithm B_n= log (Y_n) , up to and including order log J against exact results from supersymmetric localization [2-5]. In the case of N=4 we find precise agreement and in the case N=2 we find reasonably good numerical agreement at J˜eq 60 using the no-instanton approximation to the S 4 partition function. We also give predictions for the growth of two-point functions in all rank-one SCFT in the classification of [6-9]. In this way, we show the large- R-charge expansion serves as a bridge from the world of unbroken superconformal symmetry, OPE data, and bootstraps, to the world of the low-energy dynamics of the moduli space of vacua.

What graph theory actually tells us about resting state interictal MEG epileptic activity.

PubMed

Niso, Guiomar; Carrasco, Sira; Gudín, María; Maestú, Fernando; Del-Pozo, Francisco; Pereda, Ernesto

2015-01-01

Graph theory provides a useful framework to study functional brain networks from neuroimaging data. In epilepsy research, recent findings suggest that it offers unique insight into the fingerprints of this pathology on brain dynamics. Most studies hitherto have focused on seizure activity during focal epilepsy, but less is known about functional epileptic brain networks during interictal activity in frontal focal and generalized epilepsy. Besides, it is not clear yet which measures are most suitable to characterize these networks. To address these issues, we recorded magnetoencephalographic (MEG) data using two orthogonal planar gradiometers from 45 subjects from three groups (15 healthy controls (7 males, 24 ± 6 years), 15 frontal focal (8 male, 32 ± 16 years) and 15 generalized epileptic (6 male, 27 ± 7 years) patients) during interictal resting state with closed eyes. Then, we estimated the total and relative spectral power of the largest principal component of the gradiometers, and the degree of phase synchronization between each sensor site in the frequency range [0.5-40 Hz]. We further calculated a comprehensive battery of 15 graph-theoretic measures and used the affinity propagation clustering algorithm to elucidate the minimum set of them that fully describe these functional brain networks. The results show that differences in spectral power between the control and the other two groups have a distinctive pattern: generalized epilepsy presents higher total power for all frequencies except the alpha band over a widespread set of sensors; frontal focal epilepsy shows higher relative power in the beta band bilaterally in the fronto-central sensors. Moreover, all network indices can be clustered into three groups, whose exemplars are the global network efficiency, the eccentricity and the synchronizability. Again, the patterns of differences were clear: the brain network of the generalized epilepsy patients presented greater efficiency and lower eccentricity than the control subjects for the high frequency bands, without a clear topography. Besides, the frontal focal epileptic patients showed only reduced eccentricity for the theta band over fronto-temporal and central sensors. These outcomes indicate that functional epileptic brain networks are different to those of healthy subjects during interictal stage at rest, with a unique pattern of dissimilarities for each type of epilepsy. Further, when properly selected, three network indices suffice to provide a comprehensive description of these differences. Yet, since such uniqueness in the pattern of differences is also evident in the power spectrum, we conclude that the added value of the graph theory approach in this context should not be overestimated.

Quantum mechanical, spectroscopic studies (FT-IR, FT-Raman, NMR, UV) and normal coordinates analysis on 3-([2-(diaminomethyleneamino) thiazol-4-yl] methylthio)-N'-sulfamoylpropanimidamide

NASA Astrophysics Data System (ADS)

Muthu, S.; Uma Maheswari, J.; Sundius, Tom

2013-05-01

Famotidine (3-([2-(diaminomethyleneamino) thiazol-4-yl] methylthio)-N'-sulfamoylpropanimidamide) is a histamine H2-receptor antagonist that inhibits stomach acid production, and it is commonly used in the treatment of peptic ulcer disease (PUD) and gastroesophageal reflux disease (GERD/GORD). Quantum chemical calculations of the equilibrium geometry of famotidine in the ground state were carried out using density functional theory (DFT/B3LYP) with the 6-311G(d,p) basis set. In addition, harmonic vibrational frequencies, infrared intensities and Raman activities were calculated at the same level of theory. A detailed interpretation of the infrared and Raman spectrum of the drug is also reported. Theoretical simulations of the FT-IR, and FT-Raman spectra of the title compound have been calculated. Good correlations between the experimental 1H and 13C NMR chemical shifts and calculated GIAO shielding tensors were found. The results of the energy and oscillator strength calculations by time-dependent density functional theory (TD-DFT) supplement the experimental findings. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (COOP or OPDOS) diagrams analysis were presented. The dipole moment, linear polarizability and first order hyperpolarizability values were also computed. The linear polarizability and first order hyperpolarizabilities of the studied molecule indicate that the compound is a good candidate for nonlinear optical materials.

Quasi-linear viscoelastic properties of the human medial patello-femoral ligament.

PubMed

Criscenti, G; De Maria, C; Sebastiani, E; Tei, M; Placella, G; Speziali, A; Vozzi, G; Cerulli, G

2015-12-16

The evaluation of viscoelastic properties of human medial patello-femoral ligament is fundamental to understand its physiological function and contribution as stabilizer for the selection of the methods of repair and reconstruction and for the development of scaffolds with adequate mechanical properties. In this work, 12 human specimens were tested to evaluate the time- and history-dependent non linear viscoelastic properties of human medial patello-femoral ligament using the quasi-linear viscoelastic (QLV) theory formulated by Fung et al. (1972) and modified by Abramowitch and Woo (2004). The five constant of the QLV theory, used to describe the instantaneous elastic response and the reduced relaxation function on stress relaxation experiments, were successfully evaluated. It was found that the constant A was 1.21±0.96MPa and the dimensionless constant B was 26.03±4.16. The magnitude of viscous response, the constant C, was 0.11±0.02 and the initial and late relaxation time constants τ1 and τ2 were 6.32±1.76s and 903.47±504.73s respectively. The total stress relaxation was 32.7±4.7%. To validate our results, the obtained constants were used to evaluate peak stresses from a cyclic stress relaxation test on three different specimens. The theoretically predicted values fit the experimental ones demonstrating that the QLV theory could be used to evaluate the viscoelastic properties of the human medial patello-femoral ligament. Copyright © 2015 Elsevier Ltd. All rights reserved.

Organism and artifact: Proper functions in Paley organisms.

PubMed

Holm, Sune

2013-12-01

In this paper I assess the explanatory powers of theories of function in the context of products that may result from synthetic biology. The aim is not to develop a new theory of functions, but to assess existing theories of function in relation to a new kind of biological and artifactual entity that might be produced in the not-too-distant future by means of synthetic biology. The paper thus investigates how to conceive of the functional nature of living systems that are not the result of evolution by natural selection, or instantly generated by cosmic coincidence, but which are products of intelligent design. The paper argues that the aetiological theory of proper functions in organisms and artifacts is inadequate as an account of proper functions in such 'Paley organisms' and defends an alternative organisational approach. The paper ends by considering the implications of the discussion of biological function for questions about the interests and moral status of non-sentient organisms. Copyright © 2013 Elsevier Ltd. All rights reserved.

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

PubMed

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

2016-12-15

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

Density functional theory for polymeric systems in 2D.

PubMed

Słyk, Edyta; Roth, Roland; Bryk, Paweł

2016-06-22

We propose density functional theory for polymeric fluids in two dimensions. The approach is based on Wertheim's first order thermodynamic perturbation theory (TPT) and closely follows density functional theory for polymers proposed by Yu and Wu (2002 J. Chem. Phys. 117 2368). As a simple application we evaluate the density profiles of tangent hard-disk polymers at hard walls. The theoretical predictions are compared against the results of the Monte Carlo simulations. We find that for short chain lengths the theoretical density profiles are in an excellent agreement with the Monte Carlo data. The agreement is less satisfactory for longer chains. The performance of the theory can be improved by recasting the approach using the self-consistent field theory formalism. When the self-avoiding chain statistics is used, the theory yields a marked improvement in the low density limit. Further improvements for long chains could be reached by going beyond the first order of TPT.

The Vibrational Frequencies of CaO2, ScO2, and TiO2: A Comparison of Theoretical Methods

NASA Technical Reports Server (NTRS)

Rosi, Marzio; Bauschlicher, Charles W., Jr.; Chertihin, George V.; Andrews, Lester; Arnold, James O. (Technical Monitor)

1997-01-01

The vibrational frequencies of several states of CaO2, ScO2, and TiO2 are computed at using density functional theory (DFT), the Hatree-Fock approach, second order Moller-Plesset perturbation theory (MP2), and the complete-active-space self-consistent-field theory. Three different functionals are used in the DFT calculations, including two hybrid functionals. The coupled cluster singles and doubles approach including the effect of unlinked triples, determined using perturbation theory, is applied to selected states. The Becke-Perdew 86 functional appears to be the cost effective method of choice, although even this functional does not perform well for one state of CaO2. The MP2 approach is significantly inferior to the DFT approaches.

Nonadiabatic Molecular Dynamics and Orthogonality Constrained Density Functional Theory

NASA Astrophysics Data System (ADS)

Shushkov, Philip Georgiev

The exact quantum dynamics of realistic, multidimensional systems remains a formidable computational challenge. In many chemical processes, however, quantum effects such as tunneling, zero-point energy quantization, and nonadiabatic transitions play an important role. Therefore, approximate approaches that improve on the classical mechanical framework are of special practical interest. We propose a novel ring polymer surface hopping method for the calculation of chemical rate constants. The method blends two approaches, namely ring polymer molecular dynamics that accounts for tunneling and zero-point energy quantization, and surface hopping that incorporates nonadiabatic transitions. We test the method against exact quantum mechanical calculations for a one-dimensional, two-state model system. The method reproduces quite accurately the tunneling contribution to the rate and the distribution of reactants between the electronic states for this model system. Semiclassical instanton theory, an approach related to ring polymer molecular dynamics, accounts for tunneling by the use of periodic classical trajectories on the inverted potential energy surface. We study a model of electron transfer in solution, a chemical process where nonadiabatic events are prominent. By representing the tunneling electron with a ring polymer, we derive Marcus theory of electron transfer from semiclassical instanton theory after a careful analysis of the tunneling mode. We demonstrate that semiclassical instanton theory can recover the limit of Fermi's Golden Rule rate in a low-temperature, deep-tunneling regime. Mixed quantum-classical dynamics treats a few important degrees of freedom quantum mechanically, while classical mechanics describes affordably the rest of the system. But the interface of quantum and classical description is a challenging theoretical problem, especially for low-energy chemical processes. We therefore focus on the semiclassical limit of the coupled nuclear-electronic dynamics. We show that the time-dependent Schrodinger equation for the electrons employed in the widely used fewest switches surface hopping method is applicable only in the limit of nearly identical classical trajectories on the different potential energy surfaces. We propose a short-time decoupling algorithm that restricts the use of the Schrodinger equation only to the interaction regions. We test the short-time approximation on three model systems against exact quantum-mechanical calculations. The approximation improves the performance of the surface hopping approach. Nonadiabatic molecular dynamics simulations require the efficient and accurate computation of ground and excited state potential energy surfaces. Unlike the ground state calculations where standard methods exist, the computation of excited state properties is a challenging task. We employ time-independent density functional theory, in which the excited state energy is represented as a functional of the total density. We suggest an adiabatic-like approximation that simplifies the excited state exchange-correlation functional. We also derive a set of minimal conditions to impose exactly the orthogonality of the excited state Kohn-Sham determinant to the ground state determinant. This leads to an efficient, variational algorithm for the self-consistent optimization of the excited state energy. Finally, we assess the quality of the excitation energies obtained by the new method on a set of 28 organic molecules. The new approach provides results of similar accuracy to time-dependent density functional theory.

Prospect Theory and Coercive Bargaining

ERIC Educational Resources Information Center

Butler, Christopher K.

2007-01-01

Despite many applications of prospect theory's concepts to explain political and strategic phenomena, formal analyses of strategic problems using prospect theory are rare. Using Fearon's model of bargaining, Tversky and Kahneman's value function, and an existing probability weighting function, I construct a model that demonstrates the differences…

Periodic subsystem density-functional theory

NASA Astrophysics Data System (ADS)

Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele

2014-11-01

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn-Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn-Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.

Periodic subsystem density-functional theory.

PubMed

Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele

2014-11-07

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn-Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn-Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.

On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

NASA Astrophysics Data System (ADS)

Zarycz, M. Natalia C.; Provasi, Patricio F.; Sauer, Stephan P. A.

2015-12-01

It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH4, NH3, H2O, SiH4, PH3, SH2, C2H2, C2H4, and C2H6. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.

Applicability of Mixing Length Theory to a Turbulent Vortex System

NASA Technical Reports Server (NTRS)

Ragsdale, Robert G.

1961-01-01

The ability of mixing length theory to correlate vortex data is evaluated. Expressions are derived for eddy diffusivity by applying the techniques of von Karman and Prandtl which have been established for pipe flow. Total and static pressures were measured from the outer radius to the exhaust-nozzle radius of a vortex generator for a range of mass flows. These data are combined with Navier-Stokes solutions for this region of a compressible vortex to determine turbulent Reynolds numbers. The Reynolds number is related to Prandtl and Karman functions for various assumed boundary conditions, and the experimental data are used to determine the usefulness of these expressions. The following conclusions were reached: (1) Mixing length functions developed by applying von Karman's similarity hypothesis to vortex motion correlate the data better than do Prandtl functions obtained with the assumption that mixing length is proportional to radius. (2) Some of the expressions developed do not adequately represent the experimental data. (3) The data are correlated with acceptable scatter by evaluating the fluid radial inertia at the outer boundary and the shear stress at the inner boundary. The universal constant K was found to be 0.04 to 0.08, rather than the value of 0.4 which is accepted for rectilinear flow. (4) The data are best correlated by a modified Karman expression which includes an effect of radial inertia, as well as shear stress, on eddy diffusivity.

A Model for the Oxidation of C/SiC Composite Structures

NASA Technical Reports Server (NTRS)

Sullivan, Roy M.

2003-01-01

A mathematical theory and an accompanying numerical scheme have been developed for predicting the oxidation behavior of C/SiC composite structures. The theory is derived from the mechanics of the flow of ideal gases through a porous solid. Within the mathematical formulation, two diffusion mechanisms are possible: (1) the relative diffusion of one species with respect to the mixture, which is concentration gradient driven and (2) the diffusion associated with the average velocity of the gas mixture, which is total gas pressure gradient driven. The result of the theoretical formulation is a set of two coupled nonlinear differential equations written in terms of the oxidant and oxide partial pressures. The differential equations must be solved simultaneously to obtain the partial vapor pressures of the oxidant and oxides as a function of space and time. The local rate of carbon oxidation is determined as a function of space and time using the map of the local oxidant partial vapor pressure along with the Arrhenius rate equation. The nonlinear differential equations are cast into matrix equations by applying the Bubnov-Galerkin weighted residual method, allowing for the solution of the differential equations numerically. The end result is a numerical scheme capable of determining the variation of the local carbon oxidation rates as a function of space and time for any arbitrary C/SiC composite structures.

Periodic subsystem density-functional theory

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

Genova, Alessandro; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu; Ceresoli, Davide

2014-11-07

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn–Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dualmore » approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn–Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.« less

Section sigma models coupled to symplectic duality bundles on Lorentzian four-manifolds

NASA Astrophysics Data System (ADS)

Lazaroiu, C. I.; Shahbazi, C. S.

2018-06-01

We give the global mathematical formulation of a class of generalized four-dimensional theories of gravity coupled to scalar matter and to Abelian gauge fields. In such theories, the scalar fields are described by a section of a surjective pseudo-Riemannian submersion π over space-time, whose total space carries a Lorentzian metric making the fibers into totally-geodesic connected Riemannian submanifolds. In particular, π is a fiber bundle endowed with a complete Ehresmann connection whose transport acts through isometries between the fibers. In turn, the Abelian gauge fields are "twisted" by a flat symplectic vector bundle defined over the total space of π. This vector bundle is endowed with a vertical taming which locally encodes the gauge couplings and theta angles of the theory and gives rise to the notion of twisted self-duality, of crucial importance to construct the theory. When the Ehresmann connection of π is integrable, we show that our theories are locally equivalent to ordinary Einstein-Scalar-Maxwell theories and hence provide a global non-trivial extension of the universal bosonic sector of four-dimensional supergravity. In this case, we show using a special trivializing atlas of π that global solutions of such models can be interpreted as classical "locally-geometric" U-folds. In the non-integrable case, our theories differ locally from ordinary Einstein-Scalar-Maxwell theories and may provide a geometric description of classical U-folds which are "locally non-geometric".

Molecular simulation of disjoining-pressure isotherms for free liquid , Lennard-Jones thin films

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

Bhatt, Divesh; Newman, John; Radke, C.J.

2001-10-01

We present canonical-ensemble molecular-dynamics simulations of disjoining-pressure isotherms in Lennard-Jones free liquid films. Thermodynamics demands that the disjoining pressure is determined uniquely as a function of the chemical potential purely from the phase diagram of the fluid. Our results from molecular dynamics validate this argument. The inverse-sixth-power distance term in the Lennard-Jones intermolecular potential represents van der Waals dispersion forces. Hence, we compare our results with classical Hamaker theory that is based on dispersion forces but assumes a slab geometry for the density profile and completely neglects fluid structure and entropy. We find that the Hamaker constant obtained from ourmore » simulations is about an order of magnitude larger than that from classical theory. To investigate the origin of this discrepancy, we calculate the disjoining-pressure isotherm using a density-functional theory relaxing the inherent assumptions in the Hamaker theory and imparting to the fluid an approximate structure. For disjoining pressure as a function of chemical potential, the results of density-functional theory and molecular dynamics are very close. Even for disjoining-pressure isotherms, and the subsequently calculated Hamaker constant, results of the density-functional theory are closer to the molecular-dynamics simulations by about a factor of 4 compared to Hamaker theory. [References: 44]« less

Structure, bonding nature, and binding energy of alkanethiolate on As-rich GaAs (001) surface: a density functional theory study.

PubMed

Voznyy, Oleksandr; Dubowski, Jan J

2006-11-30

Chemisorption of alkanethiols on As-rich GaAs (001) surface under a low coverage condition was studied using first principles density functional calculations in a periodic supercell approach. The thiolate adsorption site, tilt angle and its direction are dictated by the high directionality of As dangling bond and sulfur 3p orbital participating in bonding and steric repulsion of the first three CH2 units from the surface. Small charge transfer between thiolate and surface, strong dependence of total energy on tilt angle, and a relatively short length of 2.28 A of the S-As bond indicate the highly covalent nature of the bonding. Calculated binding energy of 2.1 eV is consistent with the available experimental data.

Bands dispersion and charge transfer in β-BeH2

NASA Astrophysics Data System (ADS)

Trivedi, D. K.; Galav, K. L.; Joshi, K. B.

2018-04-01

Predictive capabilities of ab-initio method are utilised to explore bands dispersion and charge transfer in β-BeH2. Investigations are carried out using the linear combination of atomic orbitals method at the level of density functional theory. The crystal structure and related parameters are settled by coupling total energy calculations with the Murnaghan equation of state. Electronic bands dispersion from PBE-GGA is reported. The PBE-GGA, and PBE0 hybrid functional, show that β-BeH2 is a direct gap semiconductor with 1.18 and 2.40 eV band gap. The band gap slowly decreases with pressure and beyond l00 GPa overlap of conduction and valence bands at the r point is observed. Charge transfer is studied by means of Mullikan population analysis.

The family living the child recovery process after hospital discharge.

PubMed

Pinto, Júlia Peres; Mandetta, Myriam Aparecida; Ribeiro, Circéa Amalia

2015-01-01

to understand the meaning attributed by the family to its experience in the recovery process of a child affected by an acute disease after discharge, and to develop a theoretical model of this experience. Symbolic interactionism was adopted as a theoretical reference, and grounded theory was adopted as a methodological reference. data were collected through interviews and participant observation with 11 families, totaling 15 interviews. A theoretical model consisting of two interactive phenomena was formulated from the analysis: Mobilizing to restore functional balance and Suffering from the possibility of a child's readmission. the family remains alert to identify early changes in the child's health, in an attempt to avoid rehospitalization. the effects of the disease and hospitalization continue to manifest in family functioning, causing suffering even after the child's discharge and recovery.

Total Quality Management and the Higher Education Environment: Impact on Educational Leadership Theory and Practice.

ERIC Educational Resources Information Center

Munoz, Marco A.

This paper explores Total Quality Management (TQM) as an organizational theory applied to educational administration of higher education. The first part of the paper describes the principles of TQM, and the second part considers TQM in higher education. The third section is a general conclusion that takes into consideration the leadership…

Humor theories and the physiological benefits of laughter.

PubMed

Wilkins, Julia; Eisenbraun, Amy Janel

2009-01-01

There are 3 main theories used to explain the functions of humor: (1) the relief theory, (2) the incongruity theory, and (3) the superiority theory. While these theories focus on the specific role that humor plays for people in situations such as dealing with misfortune, making sense of rule violations, and bonding with others, we propose that underlying each of these theories are the physiological benefits of laughter. We draw on findings from empirical studies on laughter to demonstrate that these physiological benefits occur regardless of the theory that is used to explain the humor function. Findings from these studies have important implications for nurse practitioners working in hospice settings, long-term care facilities, nursing homes, and hospitals.

Singular solution of the Feller diffusion equation via a spectral decomposition.

PubMed

Gan, Xinjun; Waxman, David

2015-01-01

Feller studied a branching process and found that the distribution for this process approximately obeys a diffusion equation [W. Feller, in Proceedings of the Second Berkeley Symposium on Mathematical Statistics and Probability (University of California Press, Berkeley and Los Angeles, 1951), pp. 227-246]. This diffusion equation and its generalizations play an important role in many scientific problems, including, physics, biology, finance, and probability theory. We work under the assumption that the fundamental solution represents a probability density and should account for all of the probability in the problem. Thus, under the circumstances where the random process can be irreversibly absorbed at the boundary, this should lead to the presence of a Dirac delta function in the fundamental solution at the boundary. However, such a feature is not present in the standard approach (Laplace transformation). Here we require that the total integrated probability is conserved. This yields a fundamental solution which, when appropriate, contains a term proportional to a Dirac delta function at the boundary. We determine the fundamental solution directly from the diffusion equation via spectral decomposition. We obtain exact expressions for the eigenfunctions, and when the fundamental solution contains a Dirac delta function at the boundary, every eigenfunction of the forward diffusion operator contains a delta function. We show how these combine to produce a weight of the delta function at the boundary which ensures the total integrated probability is conserved. The solution we present covers cases where parameters are time dependent, thereby greatly extending its applicability.

Singular solution of the Feller diffusion equation via a spectral decomposition

NASA Astrophysics Data System (ADS)

Gan, Xinjun; Waxman, David

2015-01-01

Feller studied a branching process and found that the distribution for this process approximately obeys a diffusion equation [W. Feller, in Proceedings of the Second Berkeley Symposium on Mathematical Statistics and Probability (University of California Press, Berkeley and Los Angeles, 1951), pp. 227-246]. This diffusion equation and its generalizations play an important role in many scientific problems, including, physics, biology, finance, and probability theory. We work under the assumption that the fundamental solution represents a probability density and should account for all of the probability in the problem. Thus, under the circumstances where the random process can be irreversibly absorbed at the boundary, this should lead to the presence of a Dirac delta function in the fundamental solution at the boundary. However, such a feature is not present in the standard approach (Laplace transformation). Here we require that the total integrated probability is conserved. This yields a fundamental solution which, when appropriate, contains a term proportional to a Dirac delta function at the boundary. We determine the fundamental solution directly from the diffusion equation via spectral decomposition. We obtain exact expressions for the eigenfunctions, and when the fundamental solution contains a Dirac delta function at the boundary, every eigenfunction of the forward diffusion operator contains a delta function. We show how these combine to produce a weight of the delta function at the boundary which ensures the total integrated probability is conserved. The solution we present covers cases where parameters are time dependent, thereby greatly extending its applicability.

Role of the Pair Correlation Function in the Dynamical Transition Predicted by Mode Coupling Theory.

PubMed

Nandi, Manoj Kumar; Banerjee, Atreyee; Dasgupta, Chandan; Bhattacharyya, Sarika Maitra

2017-12-29

In a recent study, we have found that for a large number of systems the configurational entropy at the pair level S_{c2}, which is primarily determined by the pair correlation function, vanishes at the dynamical transition temperature T_{c}. Thus, it appears that the information of the transition temperature is embedded in the structure of the liquid. In order to investigate this, we describe the dynamics of the system at the mean field level and, using the concepts of the dynamical density functional theory, show that the dynamical transition temperature depends only on the pair correlation function. Thus, this theory is similar in spirit to the microscopic mode coupling theory (MCT). However, unlike microscopic MCT, which predicts a very high transition temperature, the present theory predicts a transition temperature that is similar to T_{c}. This implies that the information of the dynamical transition temperature is embedded in the pair correlation function.

Investigative clinical study on prostate cancer part IV: exploring functional relationships of total testosterone predicting free testosterone and total prostate-specific antigen in operated prostate cancer patients.

PubMed

Porcaro, Antonio B; Petrozziello, Aldo; Migliorini, Filippo; Lacola, Vincenzo; Romano, Mario; Sava, Teodoro; Ghimenton, Claudio; Caruso, Beatrice; Zecchini Antoniolli, Stefano; Rubilotta, Emanuele; Monaco, Carmelo; Comunale, Luigi

2011-01-01

To explore, in operated prostate cancer patients, functional relationships of total testosterone (tt) predicting free testosterone (ft) and total PSA. 128 operated prostate cancer patients were simultaneously investigated for tt, ft and PSA before surgery. Patients were not receiving 5α-reductase inhibitors, LH-releasing hormone analogues and testosterone replacement treatment. Scatter plots including ft and PSA versus tt were computed in order to assess the functional relationship of the variables. Linear regression analysis of tt predicting ft and PSA was computed. tt was a significant predictor of the response variable (ft) and different subsets of the patient population were assessed according to the ft to tt ratio. PSA was related to tt according to a nonlinear law. tt was a significant predictor of PSA according to an inversely nonlinear law and different significant clusters of the patient population were assessed according to the different constant of proportionality computed from experimental data. In our prostate cancer population, ft was significantly predicted by tt according to a linear law, and the ft/tt ratio was a significant parameter for assessing the different clusters. Also, tt was a significant variable predicting PSA by a nonlinear law and different clusters of the patient population were assessed by the different constants of proportionality. As a theory, we explain the nonlinear relation of tt in predicting PSA as follows: (a) the number of androgen-independent prostate cancer cells increases as tumor volume and PSA serum levels rise, (b) the prevalence of androgen-independent cells producing a substance which inhibits serum LH, and (c) as a result lower levels of serum tt are detected. Copyright © 2011 S. Karger AG, Basel.

Evaluation of exchange-correlation functionals for time-dependent density functional theory calculations on metal complexes.

PubMed

Holland, Jason P; Green, Jennifer C

2010-04-15

The electronic absorption spectra of a range of copper and zinc complexes have been simulated by using time-dependent density functional theory (TD-DFT) calculations implemented in Gaussian03. In total, 41 exchange-correlation (XC) functionals including first-, second-, and third-generation (meta-generalized gradient approximation) DFT methods were compared in their ability to predict the experimental electronic absorption spectra. Both pure and hybrid DFT methods were tested and differences between restricted and unrestricted calculations were also investigated by comparison of analogous neutral zinc(II) and copper(II) complexes. TD-DFT calculated spectra were optimized with respect to the experimental electronic absorption spectra by use of a Matlab script. Direct comparison of the performance of each XC functional was achieved both qualitatively and quantitatively by comparison of optimized half-band widths, root-mean-squared errors (RMSE), energy scaling factors (epsilon(SF)), and overall quality-of-fit (Q(F)) parameters. Hybrid DFT methods were found to outperform all pure DFT functionals with B1LYP, B97-2, B97-1, X3LYP, and B98 functionals providing the highest quantitative and qualitative accuracy in both restricted and unrestricted systems. Of the functionals tested, B1LYP gave the most accurate results with both average RMSE and overall Q(F) < 3.5% and epsilon(SF) values close to unity (>0.990) for the copper complexes. The XC functional performance in spin-restricted TD-DFT calculations on the zinc complexes was found to be slightly worse. PBE1PBE, mPW1PW91 and B1LYP gave the most accurate results with typical RMSE and Q(F) values between 5.3 and 7.3%, and epsilon(SF) around 0.930. These studies illustrate the power of modern TD-DFT calculations for exploring excited state transitions of metal complexes. 2009 Wiley Periodicals, Inc.

The Leadership of Groups in Organizations

DTIC Science & Technology

1985-07-01

Managemert • July, 1985 01 i J JAN14 19866 K) Abstract A theory of leadership that focusses specifically on task-performing , groups in organizations in...p:xoposed. The theory takes a functional approach to leadership , explcring how leaders fulfill functions that are required for group effectiveness...that there are no theories of leadership around. There are theories of managerial leadership , from the classic statements of organization theorists

The effect of parking orbit constraints on the optimization of ballistic planetary trajectories

NASA Technical Reports Server (NTRS)

Sauer, C. G., Jr.

1984-01-01

The optimization of ballistic planetary trajectories is developed which includes constraints on departure parking orbit inclination and node. This problem is formulated to result in a minimum total Delta V where the entire constrained injection Delta V is included in the optimization. An additional Delta V is also defined to allow for possible optimization of parking orbit inclination when the launch vehicle orbit capability varies as a function of parking orbit inclination. The optimization problem is formulated using primer vector theory to derive partial derivatives of total Delta V with respect to possible free parameters. Minimization of total Delta V is accomplished using a quasi-Newton gradient search routine. The analysis is applied to an Eros rendezvous mission whose transfer trajectories are characterized by high values of launch asymptote declination during particular launch opportunities. Comparisons in performance are made between trajectories where parking orbit constraints are included in the optimization and trajectories where the constraints are not included.

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

DTIC Science & Technology

2017-05-05

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

Asymptotic freedom in certain S O (N ) and S U (N ) models

NASA Astrophysics Data System (ADS)

Einhorn, Martin B.; Jones, D. R. Timothy

2017-09-01

We calculate the β -functions for S O (N ) and S U (N ) gauge theories coupled to adjoint and fundamental scalar representations, correcting longstanding, previous results. We explore the constraints on N resulting from requiring asymptotic freedom for all couplings. When we take into account the actual allowed behavior of the gauge coupling, the minimum value of N in both cases turns out to be larger than realized in earlier treatments. We also show that in the large N limit, both models have large regions of parameter space corresponding to total asymptotic freedom.

The any particle molecular orbital grid-based Hartree-Fock (APMO-GBHF) approach

NASA Astrophysics Data System (ADS)

Posada, Edwin; Moncada, Félix; Reyes, Andrés

2018-02-01

The any particle molecular orbital grid-based Hartree-Fock approach (APMO-GBHF) is proposed as an initial step to perform multi-component post-Hartree-Fock, explicitly correlated, and density functional theory methods without basis set errors. The method has been applied to a number of electronic and multi-species molecular systems. Results of these calculations show that the APMO-GBHF total energies are comparable with those obtained at the APMO-HF complete basis set limit. In addition, results reveal a considerable improvement in the description of the nuclear cusps of electronic and non-electronic densities.

Scattering General Analysis; ANALISIS GENERAL DE LA DISPERSION

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

Tixaire, A.G.

1962-01-01

A definition of scattering states is given. It is shown that such states must belong to the absolutely continuous part of the spectrum of the total hamiltonian whenever scattering systems are considered. Such embedding may be proper unless the quantum system is physically admissible. The Moller wave operators are analyzed using Abel- and Cesaro-limit theoretical arguments. Von Neumann s ergodic theorem is partially generalized. A rigorous derivation of the Gell-Mann and Goldberger and Lippmann and Schwinger equations is obtained by making use of results on spectral theory, wave function, and eigendifferential concepts contained. (auth)

First Instances of Generalized Expo-Rational Finite Elements on Triangulations

NASA Astrophysics Data System (ADS)

Dechevsky, Lubomir T.; Zanaty, Peter; Laksa˚, Arne; Bang, Børre

2011-12-01

In this communication we consider a construction of simplicial finite elements on triangulated two-dimensional polygonal domains. This construction is, in some sense, dual to the construction of generalized expo-rational B-splines (GERBS). The main result is in the obtaining of new polynomial simplicial patches of the first several lowest possible total polynomial degrees which exhibit Hermite interpolatory properties. The derivation of these results is based on the theory of piecewise polynomial GERBS called Euler Beta-function B-splines. We also provide 3-dimensional visualization of the graphs of the new polynomial simplicial patches and their control polygons.

Ab-initio calculation for cation vacancy formation energy in anti-fluorite structure

NASA Astrophysics Data System (ADS)

Saleel, V. P. Saleel Ahammad; Chitra, D.; Veluraja, K.; Eithiraj, R. D.

2018-04-01

Lithium oxide (Li2O) has been suggested as a suitable breeder blanket material for fusion reactors. Li+ vacancies are created by neutron irradiation, forming bulk defect complex whose extra character is experimentally unclear. We present a theoretical study of Li2O using density functional theory (DFT) with a plane-wave basis set. The generalized gradient approximation (GGA) and local-density approximation (LDA) were used for exchange and correlation. Here we address the total energy for defect free, cation defect, cation vacancy and vacancy formation energy in Li2O crystal in anti-fluorite structure.

Computational Design of Cobalt Catalysts for Hydrogenation of Carbon Dioxide and Dehydrogenation of Formic Acid.

PubMed

Ge, Hongyu; Jing, Yuanyuan; Yang, Xinzheng

2016-12-05

A series of cobalt complexes with acylmethylpyridinol and aliphatic PNP pincer ligands are proposed based on the active site structure of [Fe]-hydrogenase. Density functional theory calculations indicate that the total free energy barriers of the hydrogenation of CO 2 and dehydrogenation of formic acid catalyzed by these Co complexes are as low as 23.1 kcal/mol in water. The acylmethylpyridinol ligand plays a significant role in the cleavage of H 2 by forming a strong Co-H δ- ···H δ+ -O dihydrogen bond in a fashion of frustrated Lewis pairs.

Selectivity of peptide bond dissociation on excitation of a core electron: Effects of a phenyl group

NASA Astrophysics Data System (ADS)

Tsai, Cheng-Cheng; Chen, Jien-Lian; Hu, Wei-Ping; Lin, Yi-Shiue; Lin, Huei-Ru; Lee, Tsai-Yun; Lee, Yuan T.; Ni, Chi-Kung; Liu, Chen-Lin

2016-09-01

The selective dissociation of a peptide bond upon excitation of a core electron in acetanilide and N-benzylacetamide was investigated. The total-ion-yield near-edge X-ray absorption fine structure spectra were recorded and compared with the predictions from time-dependent density functional theory. The branching ratios for the dissociation of a peptide bond are observed as 16-34% which is quite significant. This study explores the core-excitation, the X-ray photodissociation pathways, and the theoretical explanation of the NEXAFS spectra of organic molecules containing both a peptide bond and a phenyl group.

Theories of High Latitude Ionospheric Irregularities: A Review.

DTIC Science & Technology

1982-11-17

i or e) is the species density and E ic the total electric field. Since we will be interested in low frequencies and long wavelenghts , we have...5) by separating n - n (y) + 6n with 6n, 6+ a exp [i(kx + kz - wt)], w + iy, L (1/n )(an o/y). This gives a growth rate v . Vin cE0 B evd)] (6) 𔃼 in...34eai) + (kz2/k12 ))J]. (I denotes along z). The expression for the growth rate y in (6) can be maximized as a function of e - k /k , a measure of field

Optimal investments in digital communication systems in primary exchange area

NASA Astrophysics Data System (ADS)

Garcia, R.; Hornung, R.

1980-11-01

Integer linear optimization theory, following Gomory's method, was applied to the model planning of telecommunication networks in which all future investments are made in digital systems only. The integer decision variables are the number of digital systems set up on cable or radiorelay links that can be installed. The objective function is the total cost of the extension of the existing line capacity to meet the demand between primary and local exchanges. Traffic volume constraints and flow conservation in transit nodes complete the model. Results indicating computing time and method efficiency are illustrated by an example.

Attributional Style in Healthy Persons: Its Association with 'Theory of Mind' Skills

PubMed Central

Jeon, Im Hong; Kim, Kyung Ran; Kim, Hwan Hee; Park, Jin Young; Lee, Mikyung; Jo, Hye Hyun; Koo, Se Jun; Jeong, Yu Jin; Song, Yun Young; Kang, Jee In; Lee, Su Young; Lee, Eun

2013-01-01

Objective Attributional style, especially external personal attribution bias, was found to play a pivotal role in clinical and non-clinical paranoia. The study of the relationship of the tendency to infer/perceive hostility and blame with theory of mind skills has significant theoretical importance as it may provide additional information on how persons process social situations. The aim of this study was whether hostility perception bias and blame bias might be associated with theory of mind skills, neurocognition and emotional factors in healthy persons. Methods Total 263 participants (133 male and 130 female) were recruited. The attributional style was measured by using the Ambiguous Intentions Hostility Questionnaire (AIHQ). Participants were requested to complete a Brüne's Theory of Mind Picture Stories task, neurocognitive task including Standard Progressive Matrices (SPM) and digit span, and other emotional dysregulation trait scales including Rosenberg's self-esteem, Spielberg's trait anxiety inventory, and Novaco anger scale. Results Multiple regression analysis showed that hostility perception bias score in ambiguous situation were found to be associated with theory of mind questionnaire score and emotional dysregulation traits of Novaco anger scale. Also, composite blame bias score in ambiguous situation were found to be associated with emotional dysregulation traits of Novaco anger scale and Spielberg's trait anxiety scale. Conclusion The main finding was that the attributional style of hostility perception bias might be primarily contributed by theory of mind skills rather than neurocognitive function such as attention and working memory, and reasoning ability. The interpretations and implications would be discussed in details. PMID:23482524