Multicomponent density functional theory embedding formulation

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

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

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

Second-Order Moller-Plesset Perturbation Theory for Molecular Dirac-Hartree-Fock Wave Functions

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.; Arnold, James O. (Technical Monitor)

1994-01-01

Moller-Plesset perturbation theory is developed to second order for a selection of Kramers restricted Dirac-Hartree-Fock closed and open-shell reference wave functions. The open-shell wave functions considered are limited to those with no more than two electrons in open shells, but include the case of a two-configuration SCF reference. Denominator shifts are included in the style of Davidson's OPT2 method. An implementation which uses unordered integrals with labels is presented, and results are given for a few test cases.

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

PubMed

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

2017-11-16

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

Causal-Explanatory Pluralism: How Intentions, Functions, and Mechanisms Influence Causal Ascriptions

ERIC Educational Resources Information Center

Lombrozo, Tania

2010-01-01

Both philosophers and psychologists have argued for the existence of distinct kinds of explanations, including teleological explanations that cite functions or goals, and mechanistic explanations that cite causal mechanisms. Theories of causation, in contrast, have generally been unitary, with dominant theories focusing either on counterfactual…

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

PubMed

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

2016-06-22

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

Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4-

NASA Astrophysics Data System (ADS)

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

2018-03-01

The electronic spectrum of permanganate ions contains various highly multiconfigurational ligand-to-metal charge transfer states and is notorious for being one of the most challenging systems to be treated by quantum-chemical methods. Here we studied the lowest nine vertical excitation energies using restricted active space second-order perturbation theory (RASPT2) and multiconfiguration pair-density functional theory (MC-PDFT) to test and compare these two theories in computing such a challenging spectrum. The results are compared to literature data, including time-dependent density functional theory, completely renormalized equation-of-motion couple-cluster theory with single and double excitations, symmetry-adapted-cluster configuration interaction, and experimental spectra in the gas phase and solution. Our results show that MC-PDFT accurately predicts the spectrum at a significantly reduced cost as compared to RASPT2.

Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4.

PubMed

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

2018-03-28

The electronic spectrum of permanganate ions contains various highly multiconfigurational ligand-to-metal charge transfer states and is notorious for being one of the most challenging systems to be treated by quantum-chemical methods. Here we studied the lowest nine vertical excitation energies using restricted active space second-order perturbation theory (RASPT2) and multiconfiguration pair-density functional theory (MC-PDFT) to test and compare these two theories in computing such a challenging spectrum. The results are compared to literature data, including time-dependent density functional theory, completely renormalized equation-of-motion couple-cluster theory with single and double excitations, symmetry-adapted-cluster configuration interaction, and experimental spectra in the gas phase and solution. Our results show that MC-PDFT accurately predicts the spectrum at a significantly reduced cost as compared to RASPT2.

[The cell theory. Progress in studies on cell-cell communications].

PubMed

Brodskiĭ, V Ia

2009-01-01

Current data confirm the fundamental statement of the cell theory concerning the cell reproduction in a series of generations (omnis cellula e cellula). Cell communities or ensembles integrated by the signaling systems established in prokaryotes and protists and functioning in multicellular organisms including mammals are considered as the structural and functional unit of a multicellular organism. The cell is an elementary unit of life and basis of organism development and functioning. At the same time, the adult organism is not just a totality of cells. Multinucleated cells in some tissues, syncytial structure, and structural-functional units of organs are adaptations for optimal functioning of the multicellular organism and manifestations of cell-cell communications in development and definitive functioning. The cell theory was supplemented and developed by studies on cell-cell communications; however, these studies do not question the main generalizations of the theory.

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

When is quasi-linear theory exact. [particle acceleration

NASA Technical Reports Server (NTRS)

Jones, F. C.; Birmingham, T. J.

1975-01-01

We use the cumulant expansion technique of Kubo (1962, 1963) to derive an integrodifferential equation for the average one-particle distribution function for particles being accelerated by electric and magnetic fluctuations of a general nature. For a very restricted class of fluctuations, the equation for this function degenerates exactly to a differential equation of Fokker-Planck type. Quasi-linear theory, including the adiabatic assumption, is an exact theory only for this limited class of fluctuations.

Transitioning NWChem to the Next Generation of Manycore Machines

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

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

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

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.

Active Nonlinear Feedback Control for Aerospace Systems. Processor

DTIC Science & Technology

1990-12-01

relating to the role of nonlinearities in feedback control. These area include Lyapunov function theory, chaotic controllers, statistical energy analysis , phase robustness, and optimal nonlinear control theory.

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.

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.

Individual Differences in Executive Function and Central Coherence Predict Developmental Changes in Theory of Mind in Autism

ERIC Educational Resources Information Center

Pellicano, Elizabeth

2010-01-01

There is strong evidence to suggest that individuals with autism show atypicalities in multiple cognitive domains, including theory of mind (ToM), executive function (EF), and central coherence (CC). In this study, the longitudinal relationships among these 3 aspects of cognition in autism were investigated. Thirty-seven cognitively able children…

Relationship between Self-Reflectivity, Theory of Mind, Neurocognition, and Global Functioning: An Investigation of Schizophrenic Disorder

ERIC Educational Resources Information Center

Giusti, Laura; Mazza, Monica; Pollice, Rocco; Casacchia, Massimo; Roncone, Rita

2013-01-01

Background: People with schizophrenia show impairments in metacognitive function, including awareness and monitoring of one's mental processes (Self-Reflectivity (SR)), recognition of the fallibility of one's thoughts, and the ability to infer others' emotions and intentions (Theory of Mind (ToM)). The aim of the present study was to explore…

Contributions of Modern Measurement Theory to Measuring Executive Function in Early Childhood: An Empirical Demonstration

ERIC Educational Resources Information Center

Willoughby, Michael T.; Wirth, R. J.; Blair, Clancy B.

2011-01-01

This study demonstrates the merits of evaluating a newly developed battery of executive function tasks, designed for use in early childhood, from the perspective of item response theory (IRT). The battery was included in the 48-month assessment of the Family Life Project, a prospective longitudinal study of 1292 children oversampled from…

A Study of a Collaborative Instructional Project Informed by Systemic Functional Linguistic Theory: Report Writing in Elementary Grades

ERIC Educational Resources Information Center

Brisk, Maria Estela; Hodgson-Drysdale, Tracy; O'Connor, Cheryl

2011-01-01

This study examined the teaching of report writing in PreK-5 through the lens of systemic functional linguistics theory. Teachers were part of a university-public school collaboration that included professional development on teaching genres, text organization, and language features. Grounded in this knowledge, teachers explicitly taught report…

Charge transport calculations by a wave-packet dynamical approach using maximally localized Wannier functions based on density functional theory: Application to high-mobility organic semiconductors

NASA Astrophysics Data System (ADS)

Ishii, Hiroyuki; Kobayashi, Nobuhiko; Hirose, Kenji

2017-01-01

We present a wave-packet dynamical approach to charge transport using maximally localized Wannier functions based on density functional theory including van der Waals interactions. We apply it to the transport properties of pentacene and rubrene single crystals and show the temperature-dependent natures from bandlike to thermally activated behaviors as a function of the magnitude of external static disorder. We compare the results with those obtained by the conventional band and hopping models and experiments.

Imaging episodic memory: implications for cognitive theories and phenomena.

PubMed

Nyberg, L

1999-01-01

Functional neuroimaging studies are beginning to identify neuroanatomical correlates of various cognitive functions. This paper presents results relevant to several theories and phenomena of episodic memory, including component processes of episodic retrieval, encoding specificity, inhibition, item versus source memory, encoding-retrieval overlap, and the picture-superiority effect. Overall, by revealing specific activation patterns, the results provide support for existing theoretical views and they add some unique information which may be important to consider in future attempts to develop cognitive theories of episodic memory.

Staggered chiral random matrix theory

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

Osborn, James C.

2011-02-01

We present a random matrix theory for the staggered lattice QCD Dirac operator. The staggered random matrix theory is equivalent to the zero-momentum limit of the staggered chiral Lagrangian and includes all taste breaking terms at their leading order. This is an extension of previous work which only included some of the taste breaking terms. We will also present some results for the taste breaking contributions to the partition function and the Dirac eigenvalues.

Density functional theory studies of etoricoxib

NASA Astrophysics Data System (ADS)

Sachdeva, Ritika; Kaur, Prabhjot; Singh, V. P.; Saini, G. S. S.

2016-05-01

Etoricoxib is a COX-2 selective inhibitor drug with molecular formula C18H15ClN2O2S. It is primarily used for the treatment of arthritis(rheumatoid, psoriatic, osteoarthritis), ankylosing spondylitis, gout and chronic low back pain. Theoretical studies of the molecule including geometry optimization and vibrational frequency calculations were carried out with the help of density functional theory calculations using 6-311++ g (d, p) basis set and B3LYP functional.

Alphabet Soup

ERIC Educational Resources Information Center

Rebholz, Joachim A.

2017-01-01

Graphing functions is an important topic in algebra and precalculus high school courses. The functions that are usually discussed include polynomials, rational, exponential, and trigonometric functions along with their inverses. These functions can be used to teach different aspects of function theory: domain, range, monotonicity, inverse…

Polarized optical scattering by inhomogeneities and surface roughness in an anisotropic thin film.

PubMed

Germer, Thomas A; Sharma, Katelynn A; Brown, Thomas G; Oliver, James B

2017-11-01

We extend the theory of Kassam et al. [J. Opt. Soc. Am. A12, 2009 (1995)JOAOD60740-323210.1364/JOSAA.12.002009] for scattering by oblique columnar structure thin films to include the induced form birefringence and the propagation of radiation in those films. We generalize the 4×4 matrix theory of Berreman [J. Opt. Soc. Am.62, 502 (1972)JOSAAH0030-394110.1364/JOSA.62.000502] to include arbitrary sources in the layer, which are necessary to determine the Green function for the inhomogeneous wave equation. We further extend first-order vector perturbation theory for scattering by roughness in the smooth surface limit, when the layer is anisotropic. Scattering by an inhomogeneous medium is approximated by a distorted Born approximation, where effective medium theory is used to determine the effective properties of the medium, and strong fluctuation theory is used to determine the inhomogeneous sources. In this manner, we develop a model for scattering by inhomogeneous films, with anisotropic correlation functions. The results are compared with Mueller matrix bidirectional scattering distribution function measurements for a glancing-angle deposition (GLAD) film. While the results are applied to the GLAD film example, the development of the theory is general enough that it can guide simulations for scattering in other anisotropic thin films.

Introduction to Generalized Functions with Applications in Aerodynamics and Aeroacoustics

NASA Technical Reports Server (NTRS)

Farassat, F.

1994-01-01

Generalized functions have many applications in science and engineering. One useful aspect is that discontinuous functions can be handled as easily as continuous or differentiable functions and provide a powerful tool in formulating and solving many problems of aerodynamics and acoustics. Furthermore, generalized function theory elucidates and unifies many ad hoc mathematical approaches used by engineers and scientists. We define generalized functions as continuous linear functionals on the space of infinitely differentiable functions with compact support, then introduce the concept of generalized differentiation. Generalized differentiation is the most important concept in generalized function theory and the applications we present utilize mainly this concept. First, some results of classical analysis, are derived with the generalized function theory. Other applications of the generalized function theory in aerodynamics discussed here are the derivations of general transport theorems for deriving governing equations of fluid mechanics, the interpretation of the finite part of divergent integrals, the derivation of the Oswatitsch integral equation of transonic flow, and the analysis of velocity field discontinuities as sources of vorticity. Applications in aeroacoustics include the derivation of the Kirchhoff formula for moving surfaces, the noise from moving surfaces, and shock noise source strength based on the Ffowcs Williams-Hawkings equation.

An Overview of Non-pathological Geroneuropsychology: Implications for Nursing Practice and Research

PubMed Central

Graham, Martha A.; Fazeli, Pariya L.; Heaton, Karen; Moneyham, Linda

2011-01-01

One aspect of successful aging is maintaining cognitive functioning; that includes both subjective cognitive functioning and objective cognitive functioning even in lieu of subtle cognitive deficits that occur with normal, non-pathological aging. Age-related cognitive deficits emerge across several domains including attention, memory, language, speed of processing, executive, and psychomotor, just to name a few. A primary theory explaining such cognitive deficits is cognitive reserve theory; it posits that biological factors such as demyelination and oxidative stress interfere with neuronal communication which eventually produces observable deficits in cognitive functioning. Therefore, it is important to maintain or improve cognitive reserve in order to augment cognitive functioning in later life. This article provides a general overview of the principles of geroneuropsychology along with implications for nursing practice and research. PMID:22210304

The Development of the Functional Literacy Experience Scale Based upon Ecological Theory (FLESBUET) and Validity-Reliability Study

ERIC Educational Resources Information Center

Özenç, Emine Gül; Dogan, M. Cihangir

2014-01-01

This study aims to perform a validity-reliability test by developing the Functional Literacy Experience Scale based upon Ecological Theory (FLESBUET) for primary education students. The study group includes 209 fifth grade students at Sabri Taskin Primary School in the Kartal District of Istanbul, Turkey during the 2010-2011 academic year.…

Statistics of Smoothed Cosmic Fields in Perturbation Theory. I. Formulation and Useful Formulae in Second-Order Perturbation Theory

NASA Astrophysics Data System (ADS)

Matsubara, Takahiko

2003-02-01

We formulate a general method for perturbative evaluations of statistics of smoothed cosmic fields and provide useful formulae for application of the perturbation theory to various statistics. This formalism is an extensive generalization of the method used by Matsubara, who derived a weakly nonlinear formula of the genus statistic in a three-dimensional density field. After describing the general method, we apply the formalism to a series of statistics, including genus statistics, level-crossing statistics, Minkowski functionals, and a density extrema statistic, regardless of the dimensions in which each statistic is defined. The relation between the Minkowski functionals and other geometrical statistics is clarified. These statistics can be applied to several cosmic fields, including three-dimensional density field, three-dimensional velocity field, two-dimensional projected density field, and so forth. The results are detailed for second-order theory of the formalism. The effect of the bias is discussed. The statistics of smoothed cosmic fields as functions of rescaled threshold by volume fraction are discussed in the framework of second-order perturbation theory. In CDM-like models, their functional deviations from linear predictions plotted against the rescaled threshold are generally much smaller than that plotted against the direct threshold. There is still a slight meatball shift against rescaled threshold, which is characterized by asymmetry in depths of troughs in the genus curve. A theory-motivated asymmetry factor in the genus curve is proposed.

Complex basis functions for molecular resonances: Methodology and applications

NASA Astrophysics Data System (ADS)

White, Alec; McCurdy, C. William; Head-Gordon, Martin

The computation of positions and widths of metastable electronic states is a challenge for molecular electronic structure theory because, in addition to the difficulty of the many-body problem, such states obey scattering boundary conditions. These resonances cannot be addressed with naïve application of traditional bound state electronic structure theory. Non-Hermitian electronic structure methods employing complex basis functions is one way that we may rigorously treat resonances within the framework of traditional electronic structure theory. In this talk, I will discuss our recent work in this area including the methodological extension from single determinant SCF-based approaches to highly correlated levels of wavefunction-based theory such as equation of motion coupled cluster and many-body perturbation theory. These approaches provide a hierarchy of theoretical methods for the computation of positions and widths of molecular resonances. Within this framework, we may also examine properties of resonances including the dependence of these parameters on molecular geometry. Some applications of these methods to temporary anions and dianions will also be discussed.

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

NASA Astrophysics Data System (ADS)

Petrosyan, Sahak A.

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

The Expansion of Two-Year Colleges: Tests of Institutional and Political Economy Theories in a Dynamic Model.

ERIC Educational Resources Information Center

Blau, Judith R.; And Others

Traditional theoretical explanations for the rate of expansion of educational institutions have included the "organizational ecology" model of new foundings as a function of population density, the "institutional theory" argument that foundings are responsive to societal/consumer demand, and theories of political economy which describe foundings…

Functional heterogeneity of conflict, error, task-switching, and unexpectedness effects within medial prefrontal cortex.

PubMed

Nee, Derek Evan; Kastner, Sabine; Brown, Joshua W

2011-01-01

The last decade has seen considerable discussion regarding a theoretical account of medial prefrontal cortex (mPFC) function with particular focus on the anterior cingulate cortex. The proposed theories have included conflict detection, error likelihood prediction, volatility monitoring, and several distinct theories of error detection. Arguments for and against particular theories often treat mPFC as functionally homogeneous, or at least nearly so, despite some evidence for distinct functional subregions. Here we used functional magnetic resonance imaging (fMRI) to simultaneously contrast multiple effects of error, conflict, and task-switching that have been individually construed in support of various theories. We found overlapping yet functionally distinct subregions of mPFC, with activations related to dominant error, conflict, and task-switching effects successively found along a rostral-ventral to caudal-dorsal gradient within medial prefrontal cortex. Activations in the rostral cingulate zone (RCZ) were strongly correlated with the unexpectedness of outcomes suggesting a role in outcome prediction and preparing control systems to deal with anticipated outcomes. The results as a whole support a resolution of some ongoing debates in that distinct theories may each pertain to corresponding distinct yet overlapping subregions of mPFC. Copyright © 2010 Elsevier Inc. All rights reserved.

Aesthetic emotions goals. Comment on "The quartet theory of human emotions: An integrative and neurofunctional model" by S. Koelsch et al.

NASA Astrophysics Data System (ADS)

Perlovsky, Leonid

2015-06-01

Review by Koelsch et al. [10] presents an interdisciplinary theory of emotions, including a neurobiological emotion theory originating in four core emotional systems. The Quartet Theory (QT) includes specifically human emotions and considers the role of language for emotions. This comment considers questions about how the QT can address aesthetic emotions, what class of emotions they are, and what their function in cognition is. Can QT help defining aesthetic emotions neurally and functionally? Such a definition of aesthetic emotions would be necessary for their scientific exploration, because as widely used today there is no definition, aesthetics is defined through art, and art through aesthetics. Since contents of many art museums are not accepted as art by many artists and admirers of art, it is not clear what should be the subject of aesthetic emotions research.

The properties of Q-deformed hyperbolic and trigonometric functions in quantum deformation

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

Deta, U. A., E-mail: utamaalan@yahoo.co.id, E-mail: utamadeta@unesa.ac.id; Suparmi

2015-09-30

Quantum deformation has been studied due to its relation with applications in nuclear physics, conformal field theory, and statistical-quantum theory. The q-deformation of hyperbolic function was introduced by Arai. The application of q-deformed functions has been widely used in quantum mechanics. The properties of this two kinds of system explained in this paper including their derivative. The graph of q-deformed functions presented using Matlab. The special case is given for modified Poschl-Teller plus q-deformed Scarf II trigonometry potentials.

Evaluation of DFT methods for computing the interaction energies of homomolecular and heteromolecular dimers of monosubstituted benzene

NASA Astrophysics Data System (ADS)

Godfrey-Kittle, Andrew; Cafiero, Mauricio

We present density functional theory (DFT) interaction energies for the sandwich and T-shaped conformers of substituted benzene dimers. The DFT functionals studied include TPSS, HCTH407, B3LYP, and X3LYP. We also include Hartree-Fock (HF) and second-order Møller-Plesset perturbation theory calculations (MP2), as well as calculations using a new functional, P3LYP, which includes PBE and HF exchange and LYP correlation. Although DFT methods do not explicitly account for the dispersion interactions important in the benzene-dimer interactions, we find that our new method, P3LYP, as well as HCTH407 and TPSS, match MP2 and CCSD(T) calculations much better than the hybrid methods B3LYP and X3LYP methods do.

Application of abstract harmonic analysis to the high-speed recognition of images

NASA Technical Reports Server (NTRS)

Usikov, D. A.

1979-01-01

Methods are constructed for rapidly computing correlation functions using the theory of abstract harmonic analysis. The theory developed includes as a particular case the familiar Fourier transform method for a correlation function which makes it possible to find images which are independent of their translation in the plane. Two examples of the application of the general theory described are the search for images, independent of their rotation and scale, and the search for images which are independent of their translations and rotations in the plane.

Memory and cognitive control in an integrated theory of language processing.

PubMed

Slevc, L Robert; Novick, Jared M

2013-08-01

Pickering & Garrod's (P&G's) integrated model of production and comprehension includes no explicit role for nonlinguistic cognitive processes. Yet, how domain-general cognitive functions contribute to language processing has become clearer with well-specified theories and supporting data. We therefore believe that their account can benefit by incorporating functions like working memory and cognitive control into a unified model of language processing.

Mental Playmates: Siblings, Executive Functioning and Theory of Mind

ERIC Educational Resources Information Center

McAlister, Anna; Peterson, Candida C.

2006-01-01

This study assessed the theory of mind (ToM) and executive functioning (EF) abilities of 124 typically developing preschool children aged 3 to 5 years in relation to whether or not they had a child-aged sibling (i.e. a child aged 1 to 12 years) at home with whom to play and converse. On a ToM battery that included tests of false belief,…

Coarse-grained density functional theories for metallic alloys: Generalized coherent-potential approximations and charge-excess functional theory

NASA Astrophysics Data System (ADS)

Bruno, Ezio; Mammano, Francesco; Fiorino, Antonino; Morabito, Emanuela V.

2008-04-01

The class of the generalized coherent-potential approximations (GCPAs) to the density functional theory (DFT) is introduced within the multiple scattering theory formalism with the aim of dealing with ordered or disordered metallic alloys. All GCPA theories are based on a common ansatz for the kinetic part of the Hohenberg-Kohn functional and each theory of the class is specified by an external model concerning the potential reconstruction. Most existing DFT implementations of CPA-based theories belong to the GCPA class. The analysis of the formal properties of the density functional defined by GCPA theories shows that it consists of marginally coupled local contributions. Furthermore, it is shown that the GCPA functional does not depend on the details of the charge density and that it can be exactly rewritten as a function of the appropriate charge multipole moments to be associated with each lattice site. A general procedure based on the integration of the qV laws is described that allows for the explicit construction of the same function. The coarse-grained nature of the GCPA density functional implies a great deal of computational advantages and is connected with the O(N) scalability of GCPA algorithms. Moreover, it is shown that a convenient truncated series expansion of the GCPA functional leads to the charge-excess functional (CEF) theory [E. Bruno , Phys. Rev. Lett. 91, 166401 (2003)], which here is offered in a generalized version that includes multipolar interactions. CEF and the GCPA numerical results are compared with status of art linearized augmented plane wave (LAPW) full-potential density functional calculations for 62 bcc- and fcc-based ordered CuZn alloys, in all the range of concentrations. Two facts clearly emerge from these extensive tests. In the first place, the discrepancies between GCPA and CEF results are always within the numerical accuracy of the calculations, both for the site charges and the total energies. In the second place, the GCPA (or the CEF) is able to very carefully reproduce the LAPW site charges and a good agreement is obtained also about the total energies.

Determination of structure parameters in strong-field tunneling ionization theory of molecules

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

Zhao Songfeng; Jin Cheng; College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou, Gansu 730070

2010-03-15

In the strong field molecular tunneling ionization theory of Tong et al. [Phys. Rev. A 66, 033402 (2002)], the ionization rate depends on the asymptotic wave function of the molecular orbital from which the electron is removed. The orbital wave functions obtained from standard quantum chemistry packages in general are not good enough in the asymptotic region. Here we construct a one-electron model potential for several linear molecules using density functional theory. We show that the asymptotic wave function can be improved with an iteration method and after one iteration accurate asymptotic wave functions and structure parameters are determined. Withmore » the new parameters we examine the alignment-dependent tunneling ionization probabilities for several molecules and compare with other calculations and with recent measurements, including ionization from inner molecular orbitals.« less

A diagrammatic formulation of the kinetic theory of fluctuations in equilibrium classical fluids. VI. Binary collision approximations for the memory function for self-correlation functions

NASA Astrophysics Data System (ADS)

Noah-Vanhoucke, Joyce E.; Andersen, Hans C.

2007-08-01

We use computer simulation results for a dense Lennard-Jones fluid for a range of temperatures to test the accuracy of various binary collision approximations for the memory function for density fluctuations in liquids. The approximations tested include the moderate density approximation of the generalized Boltzmann-Enskog memory function (MGBE) of Mazenko and Yip [Statistical Mechanics. Part B. Time-Dependent Processes, edited by B. J. Berne (Plenum, New York, 1977)], the binary collision approximation (BCA) and the short time approximation (STA) of Ranganathan and Andersen [J. Chem. Phys. 121, 1243 (2004); J. Phys. Chem. 109, 21437 (2005)] and various other approximations we derived by using diagrammatic methods. The tests are of two types. The first is a comparison of the correlation functions predicted by each approximate memory function with the simulation results, especially for the self-longitudinal current correlation (SLCC) function. The second is a direct comparison of each approximate memory function with a memory function numerically extracted from the correlation function data. The MGBE memory function is accurate at short times but decays to zero too slowly and gives a poor description of the correlation function at intermediate times. The BCA is exact at zero time, but it predicts a correlation function that diverges at long times. The STA gives a reasonable description of the SLCC but does not predict the correct temperature dependence of the negative dip in the function that is associated with caging at low temperatures. None of the other binary collision approximations is a systematic improvement on the STA. The extracted memory functions have a rapidly decaying short time part, much like the STA, and a much smaller, more slowly decaying part of the type predicted by a mode coupling theory. Theories that use mode coupling commonly include a binary collision term in the memory function but do not discuss in detail the nature of that term. It is clear from the present work that the short time part of the memory function has a behavior associated with brief binary repulsive collisions, such as those described by the STA. Collisions that include attractive as well as repulsive interactions, such as those of the MGBE, have a much longer duration, and theories that include them have memory functions that decay to zero much too slowly to provide a good first approximation of the correlation function. This leads us to speculate that the memory function for density fluctuations can be usefully regarded as a sum of at least three parts: a contribution from repulsive binary collisions (the STA or something similar to it), another short time part that is related to all the other interactions (but whose nature is not understood), and a longer time slowly decaying part that describes caging (of the type predicted by the mode coupling theory).

Family Systems Theory in the Workplace.

ERIC Educational Resources Information Center

Rogers, Vivian

This paper presents a summary of Murray Brown's family systems theory as it applies to the workplace, lists some indicators of when a system is working well, and cites some other guidelines for gauging and improving one's own functioning in the work system. Major concepts of Bowen's theory include: (1) the family and the workplace are systems; (2)…

Lensing-induced morphology changes in CMB temperature maps in modified gravity theories

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

Munshi, D.; Coles, P.; Hu, B.

2016-04-01

Lensing of the Cosmic Microwave Background (CMB) changes the morphology of pattern of temperature fluctuations, so topological descriptors such as Minkowski Functionals can probe the gravity model responsible for the lensing. We show how the recently introduced two-to-two and three-to-one kurt-spectra (and their associated correlation functions), which depend on the power spectrum of the lensing potential, can be used to probe modified gravity theories such as f ( R ) theories of gravity and quintessence models. We also investigate models based on effective field theory, which include the constant-Ω model, and low-energy Hořava theories. Estimates of the cumulative signal-to-noise formore » detection of lensing-induced morphology changes, reaches O(10{sup 3}) for the future planned CMB polarization mission COrE{sup +}. Assuming foreground removal is possible to ℓ{sub max}=3000, we show that many modified gravity theories can be rejected with a high level of significance, making this technique comparable in power to galaxy weak lensing or redshift surveys. These topological estimators are also useful in distinguishing lensing from other scattering secondaries at the level of the four-point function or trispectrum. Examples include the kinetic Sunyaev-Zel'dovich (kSZ) effect which shares, with lensing, a lack of spectral distortion. We also discuss the complication of foreground contamination from unsubtracted point sources.« less

Mediating objects: scientific and public functions of models in nineteenth-century biology.

PubMed

Ludwig, David

2013-01-01

The aim of this article is to examine the scientific and public functions of two- and three-dimensional models in the context of three episodes from nineteenth-century biology. I argue that these models incorporate both data and theory by presenting theoretical assumptions in the light of concrete data or organizing data through theoretical assumptions. Despite their diverse roles in scientific practice, they all can be characterized as mediators between data and theory. Furthermore, I argue that these different mediating functions often reflect their different audiences that included specialized scientists, students, and the general public. In this sense, models in nineteenth-century biology can be understood as mediators between theory, data, and their diverse audiences.

RG flow from Φ 4 theory to the 2D Ising model

DOE PAGES

Anand, Nikhil; Genest, Vincent X.; Katz, Emanuel; ...

2017-08-16

We study 1+1 dimensional Φ 4 theory using the recently proposed method of conformal truncation. Starting in the UV CFT of free field theory, we construct a complete basis of states with definite conformal Casimir, C. We use these states to express the Hamiltonian of the full interacting theory in lightcone quantization. After truncating to states with C≤C max, we numerically diagonalize the Hamiltonian at strong coupling and study the resulting IR dynamics. We compute non-perturbative spectral densities of several local operators, which are equivalent to real-time, infinite-volume correlation functions. These spectral densities, which include the Zamolodchikov C-function along themore » full RG flow, are calculable at any value of the coupling. Near criticality, our numerical results reproduce correlation functions in the 2D Ising model.« less

Quantum corrections to Bekenstein-Hawking black hole entropy and gravity partition functions

NASA Astrophysics Data System (ADS)

Bytsenko, A. A.; Tureanu, A.

2013-08-01

Algebraic aspects of the computation of partition functions for quantum gravity and black holes in AdS3 are discussed. We compute the sub-leading quantum corrections to the Bekenstein-Hawking entropy. It is shown that the quantum corrections to the classical result can be included systematically by making use of the comparison with conformal field theory partition functions, via the AdS3/CFT2 correspondence. This leads to a better understanding of the role of modular and spectral functions, from the point of view of the representation theory of infinite-dimensional Lie algebras. Besides, the sum of known quantum contributions to the partition function can be presented in a closed form, involving the Patterson-Selberg spectral function. These contributions can be reproduced in a holomorphically factorized theory whose partition functions are associated with the formal characters of the Virasoro modules. We propose a spectral function formulation for quantum corrections to the elliptic genus from supergravity states.

Transitioning NWChem to the Next Generation of Manycore Machines

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

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

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

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

ERIC Educational Resources Information Center

Todorova, Teodora; Alexiev, Valentin; Weber, Thomas

2006-01-01

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

Do Theory of Mind and Executive Function Deficits Underlie the Adverse Outcomes Associated with Profound Early Deprivation?: Findings from the English and Romanian Adoptees Study

ERIC Educational Resources Information Center

Colvert, Emma; Rutter, Michael; Kreppner, Jana; Beckett, Celia; Castle, Jenny; Groothues, Christine; Hawkins, Amanda; Stevens, Suzanne; Sonuga-Barke, Edmund J. S.

2008-01-01

Theory of Mind (ToM) and Executive Function (EF) have been associated with autism and with attention-deficit hyperactivity disorder (ADHD), and hence might play a role in similar syndromes found following profound early institutional deprivation. In order to examine this possibility the current study included a group of 165 Romanian adoptees, of…

The integrated bispectrum in modified gravity theories

NASA Astrophysics Data System (ADS)

Munshi, Dipak

2017-01-01

Gravity-induced non-Gaussianity can provide important clues to Modified Gravity (MG) Theories. Several recent studies have suggested using the Integrated Bispectrum (IB) as a probe for squeezed configuration of bispectrum. Extending previous studies on the IB, we include redshift-space distortions to study a class of (parametrised) MG theories that include the string-inspired Dvali, Gabadadze & Porrati (DGP) model. Various contributions from redshift-space distortions are derived in a transparent manner, and squeezed contributions from these terms are derived separately. Results are obtained using the Zel'dovich Approximation (ZA). Results are also presented for projected surveys (2D). We use the Press-Schechter (PS) and Sheth-Tormen (ST) mass functions to compute the IB for collapsed objects that can readily be extended to peak-theory based approaches. The cumulant correlators (CCs) generalise the ordinary cumulants and are known to probe collapsed configurations of higher order correlation functions. We generalise the concept of CCs to halos of different masses. We also introduce a generating function based approach to analyse more general non-local biasing models. The Fourier representations of the CCs, the skew-spectrum, or the kurt-spctra are discussed in this context. The results are relevant for the study of the Minkowski Functionals (MF) of collapsed tracers in redshift-space.

The integrated bispectrum in modified gravity theories

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

Munshi, Dipak, E-mail: D.Munshi@sussex.ac.uk

2017-01-01

Gravity-induced non-Gaussianity can provide important clues to Modified Gravity (MG) Theories. Several recent studies have suggested using the Integrated Bispectrum (IB) as a probe for squeezed configuration of bispectrum. Extending previous studies on the IB, we include redshift-space distortions to study a class of (parametrised) MG theories that include the string-inspired Dvali, Gabadadze and Porrati (DGP) model. Various contributions from redshift-space distortions are derived in a transparent manner, and squeezed contributions from these terms are derived separately. Results are obtained using the Zel'dovich Approximation (ZA). Results are also presented for projected surveys (2D). We use the Press-Schechter (PS) and Sheth-Tormenmore » (ST) mass functions to compute the IB for collapsed objects that can readily be extended to peak-theory based approaches. The cumulant correlators (CCs) generalise the ordinary cumulants and are known to probe collapsed configurations of higher order correlation functions. We generalise the concept of CCs to halos of different masses. We also introduce a generating function based approach to analyse more general non-local biasing models. The Fourier representations of the CCs, the skew-spectrum, or the kurt-spctra are discussed in this context. The results are relevant for the study of the Minkowski Functionals (MF) of collapsed tracers in redshift-space.« less

Comments on the variational modified-hypernetted-chain theory for simple fluids

NASA Astrophysics Data System (ADS)

Rosenfeld, Yaakov

1986-02-01

The variational modified-hypernetted-chain (VMHNC) theory, based on the approximation of universality of the bridge functions, is reformulated. The new formulation includes recent calculations by Lado and by Lado, Foiles, and Ashcroft, as two stages in a systematic approach which is analyzed. A variational iterative procedure for solving the exact (diagrammatic) equations for the fluid structure which is formally identical to the VMHNC is described, featuring the theory of simple classical fluids as a one-iteration theory. An accurate method for calculating the pair structure for a given potential and for inverting structure factor data in order to obtain the potential and the thermodynamic functions, follows from our analysis.

Receptor theory and biological constraints on value.

PubMed

Berns, Gregory S; Capra, C Monica; Noussair, Charles

2007-05-01

Modern economic theories of value derive from expected utility theory. Behavioral evidence points strongly toward departures from linear value weighting, which has given rise to alternative formulations that include prospect theory and rank-dependent utility theory. Many of the nonlinear forms for value assumed by these theories can be derived from the assumption that value is signaled by neurotransmitters in the brain, which obey simple laws of molecular movement. From the laws of mass action and receptor occupancy, we show how behaviorally observed forms of nonlinear value functions can arise.

Self-consistent-field perturbation theory for the Schröautdinger equation

NASA Astrophysics Data System (ADS)

Goodson, David Z.

1997-06-01

A method is developed for using large-order perturbation theory to solve the systems of coupled differential equations that result from the variational solution of the Schröautdinger equation with wave functions of product form. This is a noniterative, computationally efficient way to solve self-consistent-field (SCF) equations. Possible applications include electronic structure calculations using products of functions of collective coordinates that include electron correlation, vibrational SCF calculations for coupled anharmonic oscillators with selective coupling of normal modes, and ab initio calculations of molecular vibration spectra without the Born-Oppenheimer approximation.

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

PubMed

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

2018-04-10

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

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

PubMed

Kikkinides, E S; Monson, P A

2015-03-07

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

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

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

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

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

Geometry of Spin and SPINc Structures in the M-Theory Partition Function

NASA Astrophysics Data System (ADS)

Sati, Hisham

We study the effects of having multiple Spin structures on the partition function of the spacetime fields in M-theory. This leads to a potential anomaly which appears in the eta invariants upon variation of the Spin structure. The main sources of such spaces are manifolds with nontrivial fundamental group, which are also important in realistic models. We extend the discussion to the Spinc case and find the phase of the partition function, and revisit the quantization condition for the C-field in this case. In type IIA string theory in 10 dimensions, the (mod 2) index of the Dirac operator is the obstruction to having a well-defined partition function. We geometrically characterize manifolds with and without such an anomaly and extend to the case of nontrivial fundamental group. The lift to KO-theory gives the α-invariant, which in general depends on the Spin structure. This reveals many interesting connections to positive scalar curvature manifolds and constructions related to the Gromov-Lawson-Rosenberg conjecture. In the 12-dimensional theory bounding M-theory, we study similar geometric questions, including choices of metrics and obtaining elements of K-theory in 10 dimensions by pushforward in K-theory on the disk fiber. We interpret the latter in terms of the families index theorem for Dirac operators on the M-theory circle and disk. This involves superconnections, eta forms, and infinite-dimensional bundles, and gives elements in Deligne cohomology in lower dimensions. We illustrate our discussion with many examples throughout.

Nonadiabatic Dynamics for Electrons at Second-Order: Real-Time TDDFT and OSCF2.

PubMed

Nguyen, Triet S; Parkhill, John

2015-07-14

We develop a new model to simulate nonradiative relaxation and dephasing by combining real-time Hartree-Fock and density functional theory (DFT) with our recent open-systems theory of electronic dynamics. The approach has some key advantages: it has been systematically derived and properly relaxes noninteracting electrons to a Fermi-Dirac distribution. This paper combines the new dissipation theory with an atomistic, all-electron quantum chemistry code and an atom-centered model of the thermal environment. The environment is represented nonempirically and is dependent on molecular structure in a nonlocal way. A production quality, O(N(3)) closed-shell implementation of our theory applicable to realistic molecular systems is presented, including timing information. This scaling implies that the added cost of our nonadiabatic relaxation model, time-dependent open self-consistent field at second order (OSCF2), is computationally inexpensive, relative to adiabatic propagation of real-time time-dependent Hartree-Fock (TDHF) or time-dependent density functional theory (TDDFT). Details of the implementation and numerical algorithm, including factorization and efficiency, are discussed. We demonstrate that OSCF2 approaches the stationary self-consistent field (SCF) ground state when the gap is large relative to k(b)T. The code is used to calculate linear-response spectra including the effects of bath dynamics. Finally, we show how our theory of finite-temperature relaxation can be used to correct ground-state DFT calculations.

JDFTx: Software for joint density-functional theory

DOE PAGES

Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A.; ...

2017-11-14

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms. Using an algebraic formulation as an abstraction layer, compact C++11 code automatically performs well on diverse hardware including GPUs (Graphics Processing Units). This code hosts the development of joint density-functional theory (JDFT) thatmore » combines electronic DFT with classical DFT and continuum models of liquids for first-principles calculations of solvated and electrochemical systems. In addition, the modular nature of the code makes it easy to extend and interface with, facilitating the development of multi-scale toolkits that connect to ab initio calculations, e.g. photo-excited carrier dynamics combining electron and phonon calculations with electromagnetic simulations.« less

JDFTx: Software for joint density-functional theory

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

Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A.

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms. Using an algebraic formulation as an abstraction layer, compact C++11 code automatically performs well on diverse hardware including GPUs (Graphics Processing Units). This code hosts the development of joint density-functional theory (JDFT) thatmore » combines electronic DFT with classical DFT and continuum models of liquids for first-principles calculations of solvated and electrochemical systems. In addition, the modular nature of the code makes it easy to extend and interface with, facilitating the development of multi-scale toolkits that connect to ab initio calculations, e.g. photo-excited carrier dynamics combining electron and phonon calculations with electromagnetic simulations.« less

Nonequilibrium Green's function theory for nonadiabatic effects in quantum electron transport

NASA Astrophysics Data System (ADS)

Kershaw, Vincent F.; Kosov, Daniel S.

2017-12-01

We develop nonequilibrium Green's function-based transport theory, which includes effects of nonadiabatic nuclear motion in the calculation of the electric current in molecular junctions. Our approach is based on the separation of slow and fast time scales in the equations of motion for Green's functions by means of the Wigner representation. Time derivatives with respect to central time serve as a small parameter in the perturbative expansion enabling the computation of nonadiabatic corrections to molecular Green's functions. Consequently, we produce a series of analytic expressions for non-adiabatic electronic Green's functions (up to the second order in the central time derivatives), which depend not solely on the instantaneous molecular geometry but likewise on nuclear velocities and accelerations. An extended formula for electric current is derived which accounts for the non-adiabatic corrections. This theory is concisely illustrated by the calculations on a model molecular junction.

Nonequilibrium Green's function theory for nonadiabatic effects in quantum electron transport.

PubMed

Kershaw, Vincent F; Kosov, Daniel S

2017-12-14

We develop nonequilibrium Green's function-based transport theory, which includes effects of nonadiabatic nuclear motion in the calculation of the electric current in molecular junctions. Our approach is based on the separation of slow and fast time scales in the equations of motion for Green's functions by means of the Wigner representation. Time derivatives with respect to central time serve as a small parameter in the perturbative expansion enabling the computation of nonadiabatic corrections to molecular Green's functions. Consequently, we produce a series of analytic expressions for non-adiabatic electronic Green's functions (up to the second order in the central time derivatives), which depend not solely on the instantaneous molecular geometry but likewise on nuclear velocities and accelerations. An extended formula for electric current is derived which accounts for the non-adiabatic corrections. This theory is concisely illustrated by the calculations on a model molecular junction.

Estimates on Functional Integrals of Quantum Mechanics and Non-relativistic Quantum Field Theory

NASA Astrophysics Data System (ADS)

Bley, Gonzalo A.; Thomas, Lawrence E.

2017-01-01

We provide a unified method for obtaining upper bounds for certain functional integrals appearing in quantum mechanics and non-relativistic quantum field theory, functionals of the form {E[{exp}(A_T)]} , the (effective) action {A_T} being a function of particle trajectories up to time T. The estimates in turn yield rigorous lower bounds for ground state energies, via the Feynman-Kac formula. The upper bounds are obtained by writing the action for these functional integrals in terms of stochastic integrals. The method is illustrated in familiar quantum mechanical settings: for the hydrogen atom, for a Schrödinger operator with {1/|x|^2} potential with small coupling, and, with a modest adaptation of the method, for the harmonic oscillator. We then present our principal applications of the method, in the settings of non-relativistic quantum field theories for particles moving in a quantized Bose field, including the optical polaron and Nelson models.

Derivation of Hunt equation for suspension distribution using Shannon entropy theory

NASA Astrophysics Data System (ADS)

Kundu, Snehasis

2017-12-01

In this study, the Hunt equation for computing suspension concentration in sediment-laden flows is derived using Shannon entropy theory. Considering the inverse of the void ratio as a random variable and using principle of maximum entropy, probability density function and cumulative distribution function of suspension concentration is derived. A new and more general cumulative distribution function for the flow domain is proposed which includes several specific other models of CDF reported in literature. This general form of cumulative distribution function also helps to derive the Rouse equation. The entropy based approach helps to estimate model parameters using suspension data of sediment concentration which shows the advantage of using entropy theory. Finally model parameters in the entropy based model are also expressed as functions of the Rouse number to establish a link between the parameters of the deterministic and probabilistic approaches.

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.

Refined Zigzag Theory for Laminated Composite and Sandwich Plates

NASA Technical Reports Server (NTRS)

Tessler, Alexander; DiSciuva, Marco; Gherlone, Marco

2009-01-01

A refined zigzag theory is presented for laminated-composite and sandwich plates that includes the kinematics of first-order shear deformation theory as its baseline. The theory is variationally consistent and is derived from the virtual work principle. Novel piecewise-linear zigzag functions that provide a more realistic representation of the deformation states of transverse-shear-flexible plates than other similar theories are used. The formulation does not enforce full continuity of the transverse shear stresses across the plate s thickness, yet is robust. Transverse-shear correction factors are not required to yield accurate results. The theory is devoid of the shortcomings inherent in the previous zigzag theories including shear-force inconsistency and difficulties in simulating clamped boundary conditions, which have greatly limited the accuracy of these theories. This new theory requires only C(sup 0)-continuous kinematic approximations and is perfectly suited for developing computationally efficient finite elements. The theory should be useful for obtaining relatively efficient, accurate estimates of structural response needed to design high-performance load-bearing aerospace structures.

Winners, Losers, Insiders, and Outsiders: Comparing Hierometer and Sociometer Theories of Self-Regard

PubMed Central

Mahadevan, Nikhila; Gregg, Aiden P.; Sedikides, Constantine; de Waal-Andrews, Wendy G.

2016-01-01

What evolutionary function does self-regard serve? Hierometer theory, introduced here, provides one answer: it helps individuals navigate status hierarchies, which feature zero-sum contests that can be lost as well as won. In particular, self-regard tracks social status to regulate behavioral assertiveness, augmenting or diminishing it to optimize performance in such contests. Hierometer theory also offers a conceptual counterpoint that helps resolve ambiguities in sociometer theory, which offers a complementary account of self-regard’s evolutionary function. In two large-scale cross-sectional studies, we operationalized theoretically relevant variables at three distinct levels of analysis, namely, social (relations: status, inclusion), psychological (self-regard: self-esteem, narcissism), and behavioral (strategy: assertiveness, affiliativeness). Correlational and mediational analyses consistently supported hierometer theory, but offered only mixed support for sociometer theory, including when controlling for confounding constructs (anxiety, depression). We interpret our results in terms of a broader agency-communion framework. PMID:27065896

On the feasibility of p-type Ga2O3

NASA Astrophysics Data System (ADS)

Kyrtsos, Alexandros; Matsubara, Masahiko; Bellotti, Enrico

2018-01-01

We investigate the various cation substitutional dopants in Ga2O3 for the possibility of p-type conductivity using density functional theory. Our calculations include both standard density functional theory and hybrid functional calculations. We demonstrate that all the investigated dopants result in deep acceptor levels, not able to contribute to the p-type conductivity of Ga2O3. In light of these results, we compare our findings with other wide bandgap oxides and reexamine previous experiments on zinc doping in Ga2O3.

Expanding the Bethe/Gauge dictionary

NASA Astrophysics Data System (ADS)

Bullimore, Mathew; Kim, Hee-Cheol; Lukowski, Tomasz

2017-11-01

We expand the Bethe/Gauge dictionary between the XXX Heisenberg spin chain and 2d N = (2, 2) supersymmetric gauge theories to include aspects of the algebraic Bethe ansatz. We construct the wave functions of off-shell Bethe states as orbifold defects in the A-twisted supersymmetric gauge theory and study their correlation functions. We also present an alternative description of off-shell Bethe states as boundary conditions in an effective N = 4 supersymmetric quantum mechanics. Finally, we interpret spin chain R-matrices as correlation functions of Janus interfaces for mass parameters in the supersymmetric quantum mechanics.

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.

τ hadronic spectral function moments in a nonpower QCD perturbation theory

NASA Astrophysics Data System (ADS)

Abbas, Gauhar; Ananthanarayan, B.; Caprini, I.; Fischer, J.

2016-04-01

The moments of the hadronic spectral functions are of interest for the extraction of the strong coupling and other QCD parameters from the hadronic decays of the τ lepton. We consider the perturbative behavior of these moments in the framework of a QCD nonpower perturbation theory, defined by the technique of series acceleration by conformal mappings, which simultaneously implements renormalization-group summation and has a tame large-order behavior. Two recently proposed models of the Adler function are employed to generate the higher order coefficients of the perturbation series and to predict the exact values of the moments, required for testing the properties of the perturbative expansions. We show that the contour-improved nonpower perturbation theories and the renormalization-group-summed nonpower perturbation theories have very good convergence properties for a large class of moments of the so-called ;reference model;, including moments that are poorly described by the standard expansions.

Executive Function in Education: From Theory to Practice

ERIC Educational Resources Information Center

Meltzer, Lynn, Ed.

2007-01-01

This uniquely integrative book brings together leading researchers and practitioners from education, neuroscience, and psychology. It presents a theoretical framework for understanding executive function difficulties together with a range of effective approaches to assessment and instruction. Coverage includes executive function processes in…

Time-dependence of graph theory metrics in functional connectivity analysis

PubMed Central

Chiang, Sharon; Cassese, Alberto; Guindani, Michele; Vannucci, Marina; Yeh, Hsiang J.; Haneef, Zulfi; Stern, John M.

2016-01-01

Brain graphs provide a useful way to computationally model the network structure of the connectome, and this has led to increasing interest in the use of graph theory to quantitate and investigate the topological characteristics of the healthy brain and brain disorders on the network level. The majority of graph theory investigations of functional connectivity have relied on the assumption of temporal stationarity. However, recent evidence increasingly suggests that functional connectivity fluctuates over the length of the scan. In this study, we investigate the stationarity of brain network topology using a Bayesian hidden Markov model (HMM) approach that estimates the dynamic structure of graph theoretical measures of whole-brain functional connectivity. In addition to extracting the stationary distribution and transition probabilities of commonly employed graph theory measures, we propose two estimators of temporal stationarity: the S-index and N-index. These indexes can be used to quantify different aspects of the temporal stationarity of graph theory measures. We apply the method and proposed estimators to resting-state functional MRI data from healthy controls and patients with temporal lobe epilepsy. Our analysis shows that several graph theory measures, including small-world index, global integration measures, and betweenness centrality, may exhibit greater stationarity over time and therefore be more robust. Additionally, we demonstrate that accounting for subject-level differences in the level of temporal stationarity of network topology may increase discriminatory power in discriminating between disease states. Our results confirm and extend findings from other studies regarding the dynamic nature of functional connectivity, and suggest that using statistical models which explicitly account for the dynamic nature of functional connectivity in graph theory analyses may improve the sensitivity of investigations and consistency across investigations. PMID:26518632

Time-dependence of graph theory metrics in functional connectivity analysis.

PubMed

Chiang, Sharon; Cassese, Alberto; Guindani, Michele; Vannucci, Marina; Yeh, Hsiang J; Haneef, Zulfi; Stern, John M

2016-01-15

Brain graphs provide a useful way to computationally model the network structure of the connectome, and this has led to increasing interest in the use of graph theory to quantitate and investigate the topological characteristics of the healthy brain and brain disorders on the network level. The majority of graph theory investigations of functional connectivity have relied on the assumption of temporal stationarity. However, recent evidence increasingly suggests that functional connectivity fluctuates over the length of the scan. In this study, we investigate the stationarity of brain network topology using a Bayesian hidden Markov model (HMM) approach that estimates the dynamic structure of graph theoretical measures of whole-brain functional connectivity. In addition to extracting the stationary distribution and transition probabilities of commonly employed graph theory measures, we propose two estimators of temporal stationarity: the S-index and N-index. These indexes can be used to quantify different aspects of the temporal stationarity of graph theory measures. We apply the method and proposed estimators to resting-state functional MRI data from healthy controls and patients with temporal lobe epilepsy. Our analysis shows that several graph theory measures, including small-world index, global integration measures, and betweenness centrality, may exhibit greater stationarity over time and therefore be more robust. Additionally, we demonstrate that accounting for subject-level differences in the level of temporal stationarity of network topology may increase discriminatory power in discriminating between disease states. Our results confirm and extend findings from other studies regarding the dynamic nature of functional connectivity, and suggest that using statistical models which explicitly account for the dynamic nature of functional connectivity in graph theory analyses may improve the sensitivity of investigations and consistency across investigations. Copyright © 2015 Elsevier Inc. All rights reserved.

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

NASA Astrophysics Data System (ADS)

Burke, Kieron

2012-02-01

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

A Modern Aristotelian Rhetorical Theory.

ERIC Educational Resources Information Center

Douglass, Rodney Blaine

This study proposes a modern Aristotelian rhetorical theory--that rhetorical communication is that human communication within which persons deliberatively interact. A number of corollaries follow from the fundamental postulate and include: (1) persons function as the essential agents of the rhetorical communicative process; (2) a person's…

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

DOE PAGES

Mattson, Ann E.; Wills, John M.

2016-02-12

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

Beta-decay rate and beta-delayed neutron emission probability of improved gross theory

NASA Astrophysics Data System (ADS)

Koura, Hiroyuki

2014-09-01

A theoretical study has been carried out on beta-decay rate and beta-delayed neutron emission probability. The gross theory of the beta decay is based on an idea of the sum rule of the beta-decay strength function, and has succeeded in describing beta-decay half-lives of nuclei overall nuclear mass region. The gross theory includes not only the allowed transition as the Fermi and the Gamow-Teller, but also the first-forbidden transition. In this work, some improvements are introduced as the nuclear shell correction on nuclear level densities and the nuclear deformation for nuclear strength functions, those effects were not included in the original gross theory. The shell energy and the nuclear deformation for unmeasured nuclei are adopted from the KTUY nuclear mass formula, which is based on the spherical-basis method. Considering the properties of the integrated Fermi function, we can roughly categorized energy region of excited-state of a daughter nucleus into three regions: a highly-excited energy region, which fully affect a delayed neutron probability, a middle energy region, which is estimated to contribute the decay heat, and a region neighboring the ground-state, which determines the beta-decay rate. Some results will be given in the presentation. A theoretical study has been carried out on beta-decay rate and beta-delayed neutron emission probability. The gross theory of the beta decay is based on an idea of the sum rule of the beta-decay strength function, and has succeeded in describing beta-decay half-lives of nuclei overall nuclear mass region. The gross theory includes not only the allowed transition as the Fermi and the Gamow-Teller, but also the first-forbidden transition. In this work, some improvements are introduced as the nuclear shell correction on nuclear level densities and the nuclear deformation for nuclear strength functions, those effects were not included in the original gross theory. The shell energy and the nuclear deformation for unmeasured nuclei are adopted from the KTUY nuclear mass formula, which is based on the spherical-basis method. Considering the properties of the integrated Fermi function, we can roughly categorized energy region of excited-state of a daughter nucleus into three regions: a highly-excited energy region, which fully affect a delayed neutron probability, a middle energy region, which is estimated to contribute the decay heat, and a region neighboring the ground-state, which determines the beta-decay rate. Some results will be given in the presentation. This work is a result of Comprehensive study of delayed-neutron yields for accurate evaluation of kinetics of high-burn up reactors entrusted to Tokyo Institute of Technology by the Ministry of Education, Culture, Sports, Science and Technology of Japan.

(Small) Resonant non-Gaussianities: Signatures of a Discrete Shift Symmetry in the Effective Field Theory of Inflation

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

Behbahani, Siavosh R.; /SLAC /Stanford U., Phys. Dept. /Boston U.; Dymarsky, Anatoly

2012-06-06

We apply the Effective Field Theory of Inflation to study the case where the continuous shift symmetry of the Goldstone boson {pi} is softly broken to a discrete subgroup. This case includes and generalizes recently proposed String Theory inspired models of Inflation based on Axion Monodromy. The models we study have the property that the 2-point function oscillates as a function of the wavenumber, leading to oscillations in the CMB power spectrum. The non-linear realization of time diffeomorphisms induces some self-interactions for the Goldstone boson that lead to a peculiar non-Gaussianity whose shape oscillates as a function of the wavenumber.more » We find that in the regime of validity of the effective theory, the oscillatory signal contained in the n-point correlation functions, with n > 2, is smaller than the one contained in the 2-point function, implying that the signature of oscillations, if ever detected, will be easier to find first in the 2-point function, and only then in the higher order correlation functions. Still the signal contained in higher-order correlation functions, that we study here in generality, could be detected at a subleading level, providing a very compelling consistency check for an approximate discrete shift symmetry being realized during inflation.« less

Many-Body Theory of Pyrochlore Iridates and Related Materials

NASA Astrophysics Data System (ADS)

Wang, Runzhi

In this thesis we focus on two problems. First we propose a numerical method for generating optimized Wannier functions with desired properties. Second we perform the state of the art density functional plus dynamical mean-field calculations in pyrochlore iridates, to investigate the physics induced by the cooperation of spin-orbit coupling and electron correlation. We begin with the introduction for maximally localized Wannier functions and other related extensions. Then we describe the current research in the field of spin-orbit coupling and its interplay with correlation effects, followed by a brief introduction of the `hot' materials of iridates. Before the end of the introduction, we discuss the numerical methods employed in our work, including the density functional theory; dynamical mean-field theory and its combination with the exact diagonalization impurity solver. Then we propose our approach for constructing an optimized set of Wannier functions, which is a generalization of the functionality of the classic maximal localization method put forward by Marzari and Vanderbilt. Our work is motivated by the requirement of the effective description of the local subspace of the Hamiltonian by the beyond density functional theory methods. In extensions of density functional theory such as dynamical mean-field theory, one may want highly accurate description of particular local orbitals, including correct centers and symmetries; while the basis for the remaining degrees of freedom is unimportant. Therefore, we develop the selectively localized Wannier function approach which allows for a greater localization in the selected subset of Wannier functions and at the same time allows us to fix the centers and ensure the point symmetries. Applications in real materials are presented to demonstrate the power of our approach. Next we move to the investigation of pyrochlore iridates, focussing on the metal-insulator transition and material dependence in these compounds. We perform combined density functional plus dynamical mean-field calculations in Lu2Ir2O7, Y2Ir2O 7, Eu2Ir2O7, with spin-orbit coupling included and both single-site and cluster approximations appiled. A broad range of Weyl metal is predicted as the intervening phase in the metal-insulator transition. By comparing to experiments, we find that the single-site approximation fails to predict the gap values and substantial difference between the Y and Eu-compound, demonstrating the inadequacy of this approximation and indicating the key role played by the intersite effects. Finally, we provide a more accurate description of the vicinity of the metal-insulator and topological transitions implied by density functional plus cluster dynamical mean-field calculations of pyrochlore iridates. We find definitive evidence of the Weyl semimetal phase, the electronic structure of which can be approximately described as ``Weyl rings" with an extremely flat dispersion of one of the Weyl bands. This Weyl semimetal phase is further investigated by the k • p analysis fitting to the numerical results. We find that this unusual structure leads to interesting behavior in the optical conductivity including a Hall effect in the interband component, and to an enhanced susceptibility.

Structure of Poly(dialkylsiloxane) Melts:  Comparisons of Wide-Angle X-ray Scattering, Molecular Dynamics Simulations, and Integral Equation Theory

DOE PAGES

Habenschuss, Anton; Tsige, Mesfin; Curro, John G.; ...

2007-08-21

Here, wide-angle X-ray scattering, molecular dynamics (MD) simulations, and integral equation theory are used to study the structure of poly(diethylsiloxane) (PDES), poly(ethylmethylsiloxane) (PEMS), and poly(dimethylsiloxane) (PDMS) melts. The structure functions of PDES, PEMS, and PDMS are similar, but systematic trends in the intermolecular packing are observed. The local intramolecular structure is extracted from the experimental structure functions. The bond distances and bond angles obtained, including the large Si-O-Si angle, are in good agreement with the explicit atom (EA) and united atom (UA) potentials used in the simulations and theory and from other sources. Very good agreement is found between themore » MD simulations using the EA potentials and the experimental scattering results. Good agreement is also found between the polymer reference interaction site model (PRISM theory) and the UA MD simulations. The intermolecular structure is examined experimentally using an appropriately weighted radial distribution function and with theory and simulation using intermolecular site/site pair correlation functions. Finally, experiment, simulation, and theory show systematic increases in the chain/chain packing distances in the siloxanes as the number of sites in the pendant side chains is increased.« less

Stringy horizons and generalized FZZ duality in perturbation theory

NASA Astrophysics Data System (ADS)

Giribet, Gaston

2017-02-01

We study scattering amplitudes in two-dimensional string theory on a black hole bakground. We start with a simple derivation of the Fateev-Zamolodchikov-Zamolodchikov (FZZ) duality, which associates correlation functions of the sine-Liouville integrable model on the Riemann sphere to tree-level string amplitudes on the Euclidean two-dimensional black hole. This derivation of FZZ duality is based on perturbation theory, and it relies on a trick originally due to Fateev, which involves duality relations between different Selberg type integrals. This enables us to rewrite the correlation functions of sine-Liouville theory in terms of a special set of correlators in the gauged Wess-Zumino-Witten (WZW) theory, and use this to perform further consistency checks of the recently conjectured Generalized FZZ (GFZZ) duality. In particular, we prove that n-point correlation functions in sine-Liouville theory involving n - 2 winding modes actually coincide with the correlation functions in the SL(2,R)/U(1) gauged WZW model that include n - 2 oscillator operators of the type described by Giveon, Itzhaki and Kutasov in reference [1]. This proves the GFZZ duality for the case of tree level maximally winding violating n-point amplitudes with arbitrary n. We also comment on the connection between GFZZ and other marginal deformations previously considered in the literature.

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

Superconformal indices of generalized Argyres-Douglas theories from 2d TQFT

DOE PAGES

Song, Jaewon

2016-02-05

We present superconformal indices of 4d N = 2 class S theories with certain irregular punctures called type I k,N. This class of theories include generalized Argyres-Douglas theories of type (A k-1, A N-1) and more. We conjecture the superconformal indices in certain simplifi ed limits based on the TQFT structure of the class S theories by writing an expression for the wave function corresponding to the puncture I k,N. We write the Schur limit of the wave function when k and N are coprime. When k = 2, we also conjecture a closed-form expression for the Hall-Littlewood index andmore » the Macdonald index for odd N. From the index, we argue that certain short-multiplet which can appear in the OPE of the stress-energy tensor is absent in the (A 1,A 2n) theory. In addition, we discuss the mixed Schur indices for the N = 1 class S theories with irregular punctures.« less

Generalized conformal structure, dilaton gravity and SYK

NASA Astrophysics Data System (ADS)

Taylor, Marika

2018-01-01

A theory admits generalized conformal structure if the only scale in the quantum theory is set by a dimensionful coupling. SYK is an example of a theory with generalized conformal structure and in this paper we investigate the consequences of this structure for correlation functions and for the holographic realization of SYK. The Ward identities associated with the generalized conformal structure of SYK are implemented holographically in gravity/multiple scalar theories, which always have a parent AdS3 origin. For questions involving only the graviton/running scalar sector, one can always describe the bulk running in terms of a single scalar but multiple running scalars are in general needed once one includes the bulk fields corresponding to all SYK operators. We then explore chaos in holographic theories with generalized conformal structure. The four point function explored by Maldacena, Shenker and Stanford exhibits exactly the same chaotic behaviour in any such theory as in holographic realizations of conformal theories i.e. the dimensionful coupling scale does not affect the chaotic exponential growth.

Superconformal indices of generalized Argyres-Douglas theories from 2d TQFT

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

Song, Jaewon

We present superconformal indices of 4d N = 2 class S theories with certain irregular punctures called type I k,N. This class of theories include generalized Argyres-Douglas theories of type (A k-1, A N-1) and more. We conjecture the superconformal indices in certain simplifi ed limits based on the TQFT structure of the class S theories by writing an expression for the wave function corresponding to the puncture I k,N. We write the Schur limit of the wave function when k and N are coprime. When k = 2, we also conjecture a closed-form expression for the Hall-Littlewood index andmore » the Macdonald index for odd N. From the index, we argue that certain short-multiplet which can appear in the OPE of the stress-energy tensor is absent in the (A 1,A 2n) theory. In addition, we discuss the mixed Schur indices for the N = 1 class S theories with irregular punctures.« less

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

PubMed

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

2013-08-28

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

Application of Density Functional Theory to Systems Containing Metal Atoms

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.

2006-01-01

The accuracy of density functional theory (DFT) for problems involving metal atoms is considered. The DFT results are compared with experiment as well as results obtained using the coupled cluster approach. The comparisons include geometries, frequencies, and bond energies. The systems considered include MO2, M(OH)+n, MNO+, and MCO+2. The DFT works well for frequencies and geometries, even in case with symmetry breaking; however, some examples have been found where the symmetry breaking is quite severe and the DFT methods do not work well. The calculation of bond energies is more difficult and examples of successes as well as failures of DFT will be given.

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems.

PubMed

Ghosh, Soumen; Cramer, Christopher J; Truhlar, Donald G; Gagliardi, Laura

2017-04-01

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e. , systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. We recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functional theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet-triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet-triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.

Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN.

PubMed

Bao, Jie J; Gagliardi, Laura; Truhlar, Donald G

2017-11-15

Multiconfiguration pair-density functional theory (MC-PDFT) is a post multiconfiguration self-consistent field (MCSCF) method with similar performance to complete active space second-order perturbation theory (CASPT2) but with greater computational efficiency. Cyano radical (CN) is a molecule whose spectrum is well established from experiments and whose excitation energies have been used as a testing ground for theoretical methods to treat excited states of open-shell systems, which are harder and much less studied than excitation energies of closed-shell singlets. In the present work, we studied the adiabatic excitation energies of CN with MC-PDFT. Then we compared this multireference (MR) method to some single-reference (SR) methods, including time-dependent density functional theory (TDDFT) and completely renormalized equation-of-motion coupled-cluster theory with singles, doubles and noniterative triples [CR-EOM-CCSD(T)]; we also compared to some other MR methods, including configuration interaction singles and doubles (MR-CISD) and multistate CASPT2 (MS-CASPT2). Through a comparison between SR and MR methods, we achieved a better appreciation of the need to use MR methods to accurately describe higher excited states, and we found that among the MR methods, MC-PDFT stands out for its accuracy for the first four states out of the five doublet states studied this paper; this shows its efficiency for calculating doublet excited states.

Quasi-linear theory via the cumulant expansion approach

NASA Technical Reports Server (NTRS)

Jones, F. C.; Birmingham, T. J.

1974-01-01

The cumulant expansion technique of Kubo was used to derive an intergro-differential equation for f , the average one particle distribution function for particles being accelerated by electric and magnetic fluctuations of a general nature. For a very restricted class of fluctuations, the f equation degenerates exactly to a differential equation of Fokker-Planck type. Quasi-linear theory, including the adiabatic assumption, is an exact theory for this limited class of fluctuations. For more physically realistic fluctuations, however, quasi-linear theory is at best approximate.

Conceptualizations of Creativity: Comparing Theories and Models of Giftedness

ERIC Educational Resources Information Center

Miller, Angie L.

2012-01-01

This article reviews seven different theories of giftedness that include creativity as a component, comparing and contrasting how each one conceptualizes creativity as a part of giftedness. The functions of creativity vary across the models, suggesting that while the field of gifted education often cites the importance of creativity, the…

Genetic Wild Card: A Marker for Learners at Risk.

ERIC Educational Resources Information Center

Williams, Christine A.

This paper surveys past and current theories about the workings of the mind, current brain research and psychological applications of non-linear dynamics. Parallels are drawn between the world of high-functioning autism, gifted individuals with learning disabilities, and aspects of genius. An organizing theory is presented, which includes these…

Different Approaches to Covariate Inclusion in the Mixture Rasch Model

ERIC Educational Resources Information Center

Li, Tongyun; Jiao, Hong; Macready, George B.

2016-01-01

The present study investigates different approaches to adding covariates and the impact in fitting mixture item response theory models. Mixture item response theory models serve as an important methodology for tackling several psychometric issues in test development, including the detection of latent differential item functioning. A Monte Carlo…

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

Anand, Nikhil; Genest, Vincent X.; Katz, Emanuel

We study 1+1 dimensional Φ 4 theory using the recently proposed method of conformal truncation. Starting in the UV CFT of free field theory, we construct a complete basis of states with definite conformal Casimir, C. We use these states to express the Hamiltonian of the full interacting theory in lightcone quantization. After truncating to states with C≤C max, we numerically diagonalize the Hamiltonian at strong coupling and study the resulting IR dynamics. We compute non-perturbative spectral densities of several local operators, which are equivalent to real-time, infinite-volume correlation functions. These spectral densities, which include the Zamolodchikov C-function along themore » full RG flow, are calculable at any value of the coupling. Near criticality, our numerical results reproduce correlation functions in the 2D Ising model.« less

Aspects of defects in 3d-3d correspondence

DOE PAGES

Gang, Dongmin; Kim, Nakwoo; Romo, Mauricio; ...

2016-10-12

In this paper we study supersymmetric co-dimension 2 and 4 defects in the compactification of the 6d (2, 0) theory of type A N-1 on a 3-manifold M . The so-called 3d-3d correspondence is a relation between complexified Chern-Simons theory (with gauge group SL(N,C) ) on M and a 3d N=2 theory T N [M ]. We study this correspondence in the presence of supersymmetric defects, which are knots/links inside the 3-manifold. Our study employs a number of different methods: state-integral models for complex Chern-Simons theory, cluster algebra techniques, domain wall theory T [SU(N )], 5d N=2 SYM, and alsomore » supergravity analysis through holography. These methods are complementary and we find agreement between them. In some cases the results lead to highly non-trivial predictions on the partition function. Our discussion includes a general expression for the cluster partition function, which can be used to compute in the presence of maximal and certain class of non-maximal punctures when N > 2. We also highlight the non-Abelian description of the 3d N=2 T N [M ] theory with defect included, when such a description is available. This paper is a companion to our shorter paper, which summarizes our main results.« less

Postbuckling response of long thick plates loaded in compression including higher order transverse shearing effects

NASA Technical Reports Server (NTRS)

Stein, Manuel; Sydow, P. Daniel; Librescu, Liviu

1990-01-01

Buckling and postbuckling results are presented for compression-loaded simply-supported aluminum plates and composite plates with a symmetric lay-up of thin + or - 45 deg plies composed of many layers. Buckling results for aluminum plates of finite length are given for various length-to-width ratios. Asymptotes to the curves based on buckling results give N(sub xcr) for plates of infinite length. Postbuckling results for plates with transverse shearing flexibility are compared to results from classical theory for various width-to-thickness ratios. Characteristic curves indicating the average longitudinal direct stress resultant as a function of the applied displacements are calculated based on four different theories: Classical von Karman theory using the Kirchoff assumptions, first-order shear deformation theory, higher-order shear deformation theory, and 3-D flexibility theory. Present results indicate that the 3-D flexibility theory gives the lowest buckling loads. The higher-order shear deformation theory has fewer unknowns than the 3-D flexibility theory but does not take into account through-the-thickness effects. The figures presented show that small differences occur in the average longitudinal direct stress resultants from the four theories that are functions of applied end-shortening displacement.

Multiple exciton generation in chiral carbon nanotubes: Density functional theory based computation

NASA Astrophysics Data System (ADS)

Kryjevski, Andrei; Mihaylov, Deyan; Kilina, Svetlana; Kilin, Dmitri

2017-10-01

We use a Boltzmann transport equation (BE) to study time evolution of a photo-excited state in a nanoparticle including phonon-mediated exciton relaxation and the multiple exciton generation (MEG) processes, such as exciton-to-biexciton multiplication and biexciton-to-exciton recombination. BE collision integrals are computed using Kadanoff-Baym-Keldysh many-body perturbation theory based on density functional theory simulations, including exciton effects. We compute internal quantum efficiency (QE), which is the number of excitons generated from an absorbed photon in the course of the relaxation. We apply this approach to chiral single-wall carbon nanotubes (SWCNTs), such as (6,2) and (6,5). We predict efficient MEG in the (6,2) and (6,5) SWCNTs within the solar spectrum range starting at the 2Eg energy threshold and with QE reaching ˜1.6 at about 3Eg, where Eg is the electronic gap.

Numerical implementation of multiple peeling theory and its application to spider web anchorages.

PubMed

Brely, Lucas; Bosia, Federico; Pugno, Nicola M

2015-02-06

Adhesion of spider web anchorages has been studied in recent years, including the specific functionalities achieved through different architectures. To better understand the delamination mechanisms of these and other biological or artificial fibrillar adhesives, and how their adhesion can be optimized, we develop a novel numerical model to simulate the multiple peeling of structures with arbitrary branching and adhesion angles, including complex architectures. The numerical model is based on a recently developed multiple peeling theory, which extends the energy-based single peeling theory of Kendall, and can be applied to arbitrarily complex structures. In particular, we numerically show that a multiple peeling problem can be treated as the superposition of single peeling configurations even for complex structures. Finally, we apply the developed numerical approach to study spider web anchorages, showing how their function is achieved through optimal geometrical configurations.

Numerical implementation of multiple peeling theory and its application to spider web anchorages

PubMed Central

Brely, Lucas; Bosia, Federico; Pugno, Nicola M.

2015-01-01

Adhesion of spider web anchorages has been studied in recent years, including the specific functionalities achieved through different architectures. To better understand the delamination mechanisms of these and other biological or artificial fibrillar adhesives, and how their adhesion can be optimized, we develop a novel numerical model to simulate the multiple peeling of structures with arbitrary branching and adhesion angles, including complex architectures. The numerical model is based on a recently developed multiple peeling theory, which extends the energy-based single peeling theory of Kendall, and can be applied to arbitrarily complex structures. In particular, we numerically show that a multiple peeling problem can be treated as the superposition of single peeling configurations even for complex structures. Finally, we apply the developed numerical approach to study spider web anchorages, showing how their function is achieved through optimal geometrical configurations. PMID:25657835

Multiple exciton generation in chiral carbon nanotubes: Density functional theory based computation.

PubMed

Kryjevski, Andrei; Mihaylov, Deyan; Kilina, Svetlana; Kilin, Dmitri

2017-10-21

We use a Boltzmann transport equation (BE) to study time evolution of a photo-excited state in a nanoparticle including phonon-mediated exciton relaxation and the multiple exciton generation (MEG) processes, such as exciton-to-biexciton multiplication and biexciton-to-exciton recombination. BE collision integrals are computed using Kadanoff-Baym-Keldysh many-body perturbation theory based on density functional theory simulations, including exciton effects. We compute internal quantum efficiency (QE), which is the number of excitons generated from an absorbed photon in the course of the relaxation. We apply this approach to chiral single-wall carbon nanotubes (SWCNTs), such as (6,2) and (6,5). We predict efficient MEG in the (6,2) and (6,5) SWCNTs within the solar spectrum range starting at the 2E g energy threshold and with QE reaching ∼1.6 at about 3E g , where E g is the electronic gap.

Interferometry theory for the block 2 processor

NASA Technical Reports Server (NTRS)

Thomas, J. B.

1987-01-01

Presented is the interferometry theory for the Block 2 processor, including a high-level functional description and a discussion of data structure. The analysis covers the major processing steps: cross-correlation, fringe counter-rotation, transformation to the frequency domain, phase calibration, bandwidth synthesis, and extraction of the observables of amplitude, phase, phase rate, and delay. Also included are analyses for fractional bitshift correction, station clock error, ionosphere correction, and effective frequencies for the observables.

Particle connectedness and cluster formation in sequential depositions of particles: integral-equation theory.

PubMed

Danwanichakul, Panu; Glandt, Eduardo D

2004-11-15

We applied the integral-equation theory to the connectedness problem. The method originally applied to the study of continuum percolation in various equilibrium systems was modified for our sequential quenching model, a particular limit of an irreversible adsorption. The development of the theory based on the (quenched-annealed) binary-mixture approximation includes the Ornstein-Zernike equation, the Percus-Yevick closure, and an additional term involving the three-body connectedness function. This function is simplified by introducing a Kirkwood-like superposition approximation. We studied the three-dimensional (3D) system of randomly placed spheres and 2D systems of square-well particles, both with a narrow and with a wide well. The results from our integral-equation theory are in good accordance with simulation results within a certain range of densities.

Particle connectedness and cluster formation in sequential depositions of particles: Integral-equation theory

NASA Astrophysics Data System (ADS)

Danwanichakul, Panu; Glandt, Eduardo D.

2004-11-01

We applied the integral-equation theory to the connectedness problem. The method originally applied to the study of continuum percolation in various equilibrium systems was modified for our sequential quenching model, a particular limit of an irreversible adsorption. The development of the theory based on the (quenched-annealed) binary-mixture approximation includes the Ornstein-Zernike equation, the Percus-Yevick closure, and an additional term involving the three-body connectedness function. This function is simplified by introducing a Kirkwood-like superposition approximation. We studied the three-dimensional (3D) system of randomly placed spheres and 2D systems of square-well particles, both with a narrow and with a wide well. The results from our integral-equation theory are in good accordance with simulation results within a certain range of densities.

Completeness of the Coulomb Wave Functions in Quantum Mechanics

ERIC Educational Resources Information Center

Mukunda, N.

1978-01-01

Gives an explicit and elementary proof that the radial energy eigenfunctions for the hydrogen atom in quantum mechanics, bound and scattering states included, form a complete set. The proof uses some properties of the confluent hypergeometric functions and the Cauchy residue theorem from analytic function theory. (Author/GA)

Leadership and Its Functions in Further and Higher Education. Mendip Papers.

ERIC Educational Resources Information Center

Marsh, D. T.

This paper examines the nature and function of leadership in the management of postsecondary educational institutions. It explains the need for studying educational leadership and reviews various theories on the nature of leadership. These include the trait, situational, social influence, functional (or action-centered), contingency, contextual,…

In search of a viable reaction pathway in the chelation of a metallo-protein

NASA Astrophysics Data System (ADS)

Rose, Frisco; Hodak, Miroslav; Bernholc, Jerry

2010-03-01

Misfolded metallo-proteins are potential causal agents in the onset of neuro-degenerative diseases, such as Alzheimer's and Parkinson's Diseases (PD). Experimental results involving metal chelation have shown significant promise in symptom reduction and misfolding reversal. We explore, through atomistic simulations, potential reaction pathways for the chelation of Cu^2+ from the metal binding site in our representation of a partially misfolded α-synuclein, the protein implicated in PD. Our ab initio simulations use Density Functional Theory (DFT) and nudged elastic band to obtain the minimized energy coordinates of this reaction. Our simulations include ab initio water at the interaction site and in its first solvation shells, while the remainder is fully solvated with orbital-free DFT water representation [1]. Our ongoing studies of viable chelation agents include nicotine, caffeine and other potential reagents, we will review the best case agents in this presentation. [4pt] [1] Hodak M, Lu W, Bernholc J. Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems. J. Chem. Phys. 2008 Jan;128(1):014101-9.

Force Field Accelerated Density Functional Theory Molecular Dynamics for Simulation of Reactive Systems at Extreme Conditions

NASA Astrophysics Data System (ADS)

Lindsey, Rebecca; Goldman, Nir; Fried, Laurence

Understanding chemistry at extreme conditions is crucial in fields including geochemistry, astrobiology, and alternative energy. First principles methods can provide valuable microscopic insights into such systems while circumventing the risks of physical experiments, however the time and length scales associated with chemistry at extreme conditions (ns and μm, respectively) largely preclude extension of such models to molecular dynamics. In this work, we develop a simulation approach that retains the accuracy of density functional theory (DFT) while decreasing computational effort by several orders of magnitude. We generate n-body descriptions for atomic interactions by mapping forces arising from short density functional theory (DFT) trajectories on to simple Chebyshev polynomial series. We examine the importance of including greater than 2-body interactions, model transferability to different state points, and discuss approaches to ensure smooth and reasonable model shape outside of the distance domain sampled by the DFT training set. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

On the classic and modern theories of matching.

PubMed

McDowell, J J

2005-07-01

Classic matching theory, which is based on Herrnstein's (1961) original matching equation and includes the well-known quantitative law of effect, is almost certainly false. The theory is logically inconsistent with known experimental findings, and experiments have shown that its central constant-k assumption is not tenable. Modern matching theory, which is based on the power function version of the original matching equation, remains tenable, although it has not been discussed or studied extensively. The modern theory is logically consistent with known experimental findings, it predicts the fact and details of the violation of the classic theory's constant-k assumption, and it accurately describes at least some data that are inconsistent with the classic theory.

A brief history of partitions of numbers, partition functions and their modern applications

NASA Astrophysics Data System (ADS)

Debnath, Lokenath

2016-04-01

'Number rules the universe.' The Pythagoras 'If you wish to forsee the future of mathematics our course is to study the history and present conditions of the science.' Henri Poincaré 'The primary source (Urqell) of all mathematics are integers.' Hermann Minkowski This paper is written to commemorate the centennial anniversary of the Mathematical Association of America. It deals with a short history of different kinds of natural numbers including triangular, square, pentagonal, hexagonal and k-gonal numbers, and their simple properties and their geometrical representations. Included are Euclid's and Pythagorean's main contributions to elementary number theory with the main contents of the Euclid Elements of the 13-volume masterpiece of mathematical work. This is followed by Euler's new discovery of the additive number theory based on partitions of numbers. Special attention is given to many examples, Euler's theorems on partitions of numbers with geometrical representations of Ferrers' graphs, Young's diagrams, Lagrange's four-square theorem and the celebrated Waring problem. Included are Euler's generating functions for the partitions of numbers, Euler's pentagonal number theorem, Gauss' triangular and square number theorems and the Jacobi triple product identity. Applications of the theory of partitions of numbers to different statistics such as the Bose- Einstein, Fermi- Dirac, Gentile, and Maxwell- Boltzmann statistics are briefly discussed. Special attention is given to pedagogical information through historical approach to number theory so that students and teachers at the school, college and university levels can become familiar with the basic concepts of partitions of numbers, partition functions and their modern applications, and can pursue advanced study and research in analytical and computational number theory.

Anharmonic, dynamic and functional level effects in far-infrared spectroscopy: Phenol derivatives

NASA Astrophysics Data System (ADS)

Bakker, Daniël J.; Ong, Qin; Dey, Arghya; Mahé, Jérôme; Gaigeot, Marie-Pierre; Rijs, Anouk M.

2017-12-01

The far-infrared (far-IR) spectra of phenol and four ortho-substituted phenol derivatives, including three deuterated analogs, are presented. These spectra, measured using the free electron laser FELIX, are used to compare the performance of Born-Oppenheimer Molecular Dynamics (BOMD) with several commonly used levels of static density functional theory in the far-IR region. The molecules studied here form intramolecular hydrogen bonds of different strengths (except phenol), display diverse degrees of flexibility, and the OH moieties of the molecules provide large amplitude, anharmonic OH torsional modes. Since several of the molecules contain two OH groups, strong anharmonic couplings can also be present. Moreover, the experimental far-IR spectra of phenol and saligenin show overtones and combination bands as proven by the measurements of their deuterated analogs. All these characteristics of the molecules enable us to test the performance of the applied levels of theory on different complicating factors. Briefly summarized, both the strength of the hydrogen bond and molecular rigidity do not significantly influence the agreement between theory and experiment. All applied theoretical methods have difficulties to consistently predict modes that include the anharmonic OH torsional motion, resulting in overestimated intensities and frequencies. Coupling between two OH functional groups provides an additional challenge for theories, as seen for catechol. The various employed theoretical methods are found to complement each other, showing good results for complex harmonic modes in the case of static B3LYP-D3, while improved results are observed for anharmonic modes, including the OH torsional modes and their couplings, in the case of BOMD. Additionally, BOMD calculates the relative intensities better than the other theories. VPT2 reproduces weak anharmonic modes well, but it overestimates shifts and intensities for strong anharmonic modes.

Application of Density Functional Theory to Systems Containing Metal Atoms

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Arnold, James O. (Technical Monitor)

1997-01-01

The accuracy of density functional theory (DFT) for problems involving metal atoms is considered. The DFT results are compared with experiment as well as results obtained using the coupled cluster approach. The comparisons include geometries, frequencies, and bond energies. The systems considered include MO2, M(OH)+(sub n), MNO+, and MCO+(sub 2). The DFT works well for frequencies and geometries, even in cases with symmetry breaking; however, some examples have been found where the symmetry breaking is quite severe and the DFT methods do not work well. The calculation of bond energies is more difficult and examples of the successes as well as failures of DFT will be given.

Layered uranium(VI) hydroxides: structural and thermodynamic properties of dehydrated schoepite α-UO₂(OH)₂.

PubMed

Weck, Philippe F; Kim, Eunja

2014-12-07

The structure of dehydrated schoepite, α-UO2(OH)2, was investigated using computational approaches that go beyond standard density functional theory and include van der Waals dispersion corrections (DFT-D). Thermal properties of α-UO2(OH)2, were also obtained from phonon frequencies calculated with density functional perturbation theory (DFPT) including van der Waals dispersion corrections. While the isobaric heat capacity computed from first-principles reproduces available calorimetric data to within 5% up to 500 K, some entropy estimates based on calorimetric measurements for UO3·0.85H2O were found to overestimate by up to 23% the values computed in this study.

Transition operators in electromagnetic-wave diffraction theory. II - Applications to optics

NASA Technical Reports Server (NTRS)

Hahne, G. E.

1993-01-01

The theory developed by Hahne (1992) for the diffraction of time-harmonic electromagnetic waves from fixed obstacles is briefly summarized and extended. Applications of the theory are considered which comprise, first, a spherical harmonic expansion of the so-called radiation impedance operator in the theory, for a spherical surface, and second, a reconsideration of familiar short-wavelength approximation from the new standpoint, including a derivation of the so-called physical optics method on the basis of quasi-planar approximation to the radiation impedance operator, augmented by the method of stationary phase. The latter includes a rederivation of the geometrical optics approximation for the complete Green's function for the electromagnetic field in the presence of a smooth- and a convex-surfaced perfectly electrically conductive obstacle.

Aspects of hot Galilean field theory

NASA Astrophysics Data System (ADS)

Jensen, Kristan

2015-04-01

We reconsider general aspects of Galilean-invariant thermal field theory. Using the proposal of our companion paper, we recast non-relativistic hydrodynamics in a manifestly covariant way and couple it to a background spacetime. We examine the concomitant consequences for the thermal partition functions of Galilean theories on a time-independent, but weakly curved background. We work out both the hydrodynamics and partition functions in detail for the example of parity-violating normal fluids in two dimensions to first order in the gradient expansion, finding results that differ from those previously reported in the literature. As for relativistic field theories, the equality-type constraints imposed by the existence of an entropy current appear to be in one-to-one correspondence with those arising from the existence of a hydrostatic partition function. Along the way, we obtain a number of useful results about non-relativistic hydrodynamics, including a manifestly boost-invariant presentation thereof, simplified Ward identities, the systematics of redefinitions of the fluid variables, and the positivity of entropy production.

A Comparison of Linking and Concurrent Calibration under the Graded Response Model.

ERIC Educational Resources Information Center

Kim, Seock-Ho; Cohen, Allan S.

Applications of item response theory to practical testing problems including equating, differential item functioning, and computerized adaptive testing, require that item parameter estimates be placed onto a common metric. In this study, two methods for developing a common metric for the graded response model under item response theory were…

Brief Report: Cognitive Performance in Autism and Asperger's Syndrome: What Are the Differences?

ERIC Educational Resources Information Center

Taddei, Stefano; Contena, Bastianina

2013-01-01

Autism spectrum disorders include autistic and Asperger's Syndrome (AS), often studied in terms of executive functions (EF), with controversial results. Using Planning Attention Simultaneous Successive theory (PASS; Das et al. in "Assessment of cognitive processes: the PASS theory of intelligence." Allyn and Bacon, Boston, MA, 1994),…

Shock Compression of Metal Crystals: A Comparison of Eulerian and Lagrangian Elastic-Plastic Theories

DTIC Science & Technology

2014-11-01

incorporate the right Cauchy–Green strain tensor E, a function of the ( elas - tic) deformation gradient and its transpose. Such theories have been used...been compared for several anisotropic metallic single crystals (Al, Cu and Mg), with elas - tic constants of up to order four included. Differences

Characterizing water-metal interfaces and machine learning potential energy surfaces

NASA Astrophysics Data System (ADS)

Ryczko, Kevin

In this thesis, we first discuss the fundamentals of ab initio electronic structure theory and density functional theory (DFT). We also discuss statistics related to computing thermodynamic averages of molecular dynamics (MD). We then use this theory to analyze and compare the structural, dynamical, and electronic properties of liquid water next to prototypical metals including platinum, graphite, and graphene. Our results are built on Born-Oppenheimer molecular dynamics (BOMD) generated using density functional theory (DFT) which explicitly include van der Waals (vdW) interactions within a first principles approach. All calculations reported use large simulation cells, allowing for an accurate treatment of the water-electrode interfaces. We have included vdW interactions through the use of the optB86b-vdW exchange correlation functional. Comparisons with the Perdew-Burke-Ernzerhof (PBE) exchange correlation functional are also shown. We find an initial peak, due to chemisorption, in the density profile of the liquid water-Pt interface not seen in the liquid water-graphite interface, liquid watergraphene interface, nor interfaces studied previously. To further investigate this chemisorption peak, we also report differences in the electronic structure of single water molecules on both Pt and graphite surfaces. We find that a covalent bond forms between the single water molecule and the platinum surface, but not between the single water molecule and the graphite surface. We also discuss the effects that defects and dopants in the graphite and graphene surfaces have on the structure and dynamics of liquid water. Lastly, we introduce artificial neural networks (ANNs), and demonstrate how they can be used to machine learn electronic structure calculations. As a proof of principle, we show the success of an ANN potential energy surfaces for a dimer molecule with a Lennard-Jones potential.

Low-Dimensional Materials for Optoelectronic and Bioelectronic Applications

NASA Astrophysics Data System (ADS)

Hong, Tu

In this thesis, we first discuss the fundamentals of ab initio electronic structure theory and density functional theory (DFT). We also discuss statistics related to computing thermodynamic averages of molecular dynamics (MD). We then use this theory to analyze and compare the structural, dynamical, and electronic properties of liquid water next to prototypical metals including platinum, graphite, and graphene. Our results are built on Born-Oppenheimer molecular dynamics (BOMD) generated using density functional theory (DFT) which explicitly include van der Waals (vdW) interactions within a first principles approach. All calculations reported use large simulation cells, allowing for an accurate treatment of the water-electrode interfaces. We have included vdW interactions through the use of the optB86b-vdW exchange correlation functional. Comparisons with the Perdew-Burke-Ernzerhof (PBE) exchange correlation functional are also shown. We find an initial peak, due to chemisorption, in the density profile of the liquid water-Pt interface not seen in the liquid water-graphite interface, liquid watergraphene interface, nor interfaces studied previously. To further investigate this chemisorption peak, we also report differences in the electronic structure of single water molecules on both Pt and graphite surfaces. We find that a covalent bond forms between the single water molecule and the platinum surface, but not between the single water molecule and the graphite surface. We also discuss the effects that defects and dopants in the graphite and graphene surfaces have on the structure and dynamics of liquid water. Lastly, we introduce artificial neural networks (ANNs), and demonstrate how they can be used to machine learn electronic structure calculations. As a proof of principle, we show the success of an ANN potential energy surfaces for a dimer molecule with a Lennard-Jones potential.

Chern-Simons gauge theory on orbifolds: Open strings from three dimensions

NASA Astrophysics Data System (ADS)

Hořava, Petr

1996-12-01

Chern-Simons gauge theory is formulated on three-dimensional Z2 orbifolds. The locus of singular points on a given orbifold is equivalent to a link of Wilson lines. This allows one to reduce any correlation function on orbifolds to a sum of more complicated correlation functions in the simpler theory on manifolds. Chern-Simons theory on manifolds is known to be related to two-dimensional (2D) conformal field theory (CFT) on closed-string surfaces; here it is shown that the theory on orbifolds is related to 2D CFT of unoriented closed- and open-string models, i.e. to worldsheet orbifold models. In particular, the boundary components of the worldsheet correspond to the components of the singular locus in the 3D orbifold. This correspondence leads to a simple identification of the open-string spectra, including their Chan-Paton degeneration, in terms of fusing Wilson lines in the corresponding Chern-Simons theory. The correspondence is studied in detail, and some exactly solvable examples are presented. Some of these examples indicate that it is natural to think of the orbifold group Z2 as a part of the gauge group of the Chern-Simons theory, thus generalizing the standard definition of gauge theories.

Thermal density functional theory, ensemble density functional theory, and potential functional theory for warm dense matter

NASA Astrophysics Data System (ADS)

Pribram-Jones, Aurora

Warm dense matter (WDM) is a high energy phase between solids and plasmas, with characteristics of both. It is present in the centers of giant planets, within the earth's core, and on the path to ignition of inertial confinement fusion. The high temperatures and pressures of warm dense matter lead to complications in its simulation, as both classical and quantum effects must be included. One of the most successful simulation methods is density functional theory-molecular dynamics (DFT-MD). Despite great success in a diverse array of applications, DFT-MD remains computationally expensive and it neglects the explicit temperature dependence of electron-electron interactions known to exist within exact DFT. Finite-temperature density functional theory (FT DFT) is an extension of the wildly successful ground-state DFT formalism via thermal ensembles, broadening its quantum mechanical treatment of electrons to include systems at non-zero temperatures. Exact mathematical conditions have been used to predict the behavior of approximations in limiting conditions and to connect FT DFT to the ground-state theory. An introduction to FT DFT is given within the context of ensemble DFT and the larger field of DFT is discussed for context. Ensemble DFT is used to describe ensembles of ground-state and excited systems. Exact conditions in ensemble DFT and the performance of approximations depend on ensemble weights. Using an inversion method, exact Kohn-Sham ensemble potentials are found and compared to approximations. The symmetry eigenstate Hartree-exchange approximation is in good agreement with exact calculations because of its inclusion of an ensemble derivative discontinuity. Since ensemble weights in FT DFT are temperature-dependent Fermi weights, this insight may help develop approximations well-suited to both ground-state and FT DFT. A novel, highly efficient approach to free energy calculations, finite-temperature potential functional theory, is derived, which has the potential to transform the simulation of warm dense matter. As a semiclassical method, it connects the normally disparate regimes of cold condensed matter physics and hot plasma physics. This orbital-free approach captures the smooth classical density envelope and quantum density oscillations that are both crucial to accurate modeling of materials where temperature and pressure effects are influential.

Metaphor and hyperassociativity: the imagination mechanisms behind emotion assimilation in sleep and dreaming

PubMed Central

Malinowski, Josie E.; Horton, Caroline L.

2015-01-01

In this paper we propose an emotion assimilation function of sleep and dreaming. We offer explanations both for the mechanisms by which waking-life memories are initially selected for processing during sleep, and for the mechanisms by which those memories are subsequently transformed during sleep. We propose that emotions act as a marker for information to be selectively processed during sleep, including consolidation into long term memory structures and integration into pre-existing memory networks; that dreaming reflects these emotion assimilation processes; and that the associations between memory fragments activated during sleep give rise to measureable elements of dream metaphor and hyperassociativity. The latter are a direct reflection, and the phenomenological experience, of emotional memory assimilation processes occurring during sleep. While many theories previously have posited a role for emotion processing and/or emotional memory consolidation during sleep and dreaming, sleep theories often do not take enough account of important dream science data, yet dream research, when conducted systematically and under ideal conditions, can greatly enhance theorizing around the functions of sleep. Similarly, dream theories often fail to consider the implications of sleep-dependent memory research, which can augment our understanding of dream functioning. Here, we offer a synthesized view, taking detailed account of both sleep and dream data and theories. We draw on extensive literature from sleep and dream experiments and theories, including often-overlooked data from dream science which we believe reflects sleep phenomenology, to bring together important ideas and findings from both domains. PMID:26347669

Metaphor and hyperassociativity: the imagination mechanisms behind emotion assimilation in sleep and dreaming.

PubMed

Malinowski, Josie E; Horton, Caroline L

2015-01-01

In this paper we propose an emotion assimilation function of sleep and dreaming. We offer explanations both for the mechanisms by which waking-life memories are initially selected for processing during sleep, and for the mechanisms by which those memories are subsequently transformed during sleep. We propose that emotions act as a marker for information to be selectively processed during sleep, including consolidation into long term memory structures and integration into pre-existing memory networks; that dreaming reflects these emotion assimilation processes; and that the associations between memory fragments activated during sleep give rise to measureable elements of dream metaphor and hyperassociativity. The latter are a direct reflection, and the phenomenological experience, of emotional memory assimilation processes occurring during sleep. While many theories previously have posited a role for emotion processing and/or emotional memory consolidation during sleep and dreaming, sleep theories often do not take enough account of important dream science data, yet dream research, when conducted systematically and under ideal conditions, can greatly enhance theorizing around the functions of sleep. Similarly, dream theories often fail to consider the implications of sleep-dependent memory research, which can augment our understanding of dream functioning. Here, we offer a synthesized view, taking detailed account of both sleep and dream data and theories. We draw on extensive literature from sleep and dream experiments and theories, including often-overlooked data from dream science which we believe reflects sleep phenomenology, to bring together important ideas and findings from both domains.

MIZMAS: Modeling the Evolution of Ice Thickness and Floe Size Distributions in the Marginal Ice Zone of the Chukchi and Beaufort Seas

DTIC Science & Technology

2015-09-30

ITD theory of Thorndike et al. (1975) in order to explicitly simulate the evolution of FSD and ITD jointly. The FSD theory includes a FSD function and...et al., 2015). 4 RESULTS Modeling: A FSD theory is developed and coupled to the ITD theory of Thorndike et al. (1975) in order to... Thorndike , A.S., D.A. Rothrock, G.A. Maykut, and R. Colony (1975), The thickness distribution of sea ice. J. Geophys. Res., 80, 4501–4513. Zhang

Generalized Wall Function for Complex Turbulent Flows

NASA Technical Reports Server (NTRS)

Shih, Tsan-Hsing; Povinelli, Louis A.; Liu, Nan-Suey; Chen, Kuo-Huey

2000-01-01

A generalized wall function was proposed by Shih et al., (1999). It accounts the effect of pressure gradients on the flow near the wall. Theory shows that the effect of pressure gradients on the flow in the inertial sublayer is very significant and the standard wall function should be replaced by a generalized wall function. Since the theory is also valid for boundary layer flows toward separation, the generalized wall function may be applied to complex turbulent flows with acceleration, deceleration, separation and recirculation. This paper is to verify the generalized wall function with numerical simulations for boundary layer flows with various adverse and favorable pressure gradients, including flows about to separate. Furthermore, a general procedure of implementation of the generalized wall function for National Combustion Code (NCC) is described, it can be applied to both structured and unstructured CFD codes.

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.

Theoretical study on the sound absorption of electrolytic solutions. I. Theoretical formulation.

PubMed

Yamaguchi, T; Matsuoka, T; Koda, S

2007-04-14

A theory is formulated that describes the sound absorption of electrolytic solutions due to the relative motion of ions, including the formation of ion pairs. The theory is based on the Kubo-Green formula for the bulk viscosity. The time correlation function of the pressure is projected onto the bilinear product of the density modes of ions. The time development of the product of density modes is described by the diffusive limit of the generalized Langevin equation, and approximate expressions for the three- and four-body correlation functions required are given with the hypernetted-chain integral equation theory. Calculations on the aqueous solutions of model electrolytes are performed. It is demonstrated that the theory describes both the activated barrier crossing between contact and solvent-separated ion pairs and the Coulombic correlation between ions.

Theoretical study on the sound absorption of electrolytic solutions. I. Theoretical formulation

NASA Astrophysics Data System (ADS)

Yamaguchi, T.; Matsuoka, T.; Koda, S.

2007-04-01

A theory is formulated that describes the sound absorption of electrolytic solutions due to the relative motion of ions, including the formation of ion pairs. The theory is based on the Kubo-Green formula for the bulk viscosity. The time correlation function of the pressure is projected onto the bilinear product of the density modes of ions. The time development of the product of density modes is described by the diffusive limit of the generalized Langevin equation, and approximate expressions for the three- and four-body correlation functions required are given with the hypernetted-chain integral equation theory. Calculations on the aqueous solutions of model electrolytes are performed. It is demonstrated that the theory describes both the activated barrier crossing between contact and solvent-separated ion pairs and the Coulombic correlation between ions.

Stimulus overselectivity four decades later: a review of the literature and its implications for current research in autism spectrum disorder.

PubMed

Ploog, Bertram O

2010-11-01

This review of several topics related to "stimulus overselectivity" (Lovaas et al., J Abnormal Psychol 77:211-222, 1971) has three main purposes: (1) To outline the factors that may contribute to overselectivity; (2) to link the behavior-analytical notion of overselectivity to current nonbehavior-analytical research and theory; and (3) to suggest remedial strategies based on the behavior-analytical approach. While it is clear that overselectivity is not specific to autism spectrum disorder (ASD) and also that not all persons with ASD exhibit overselectivity, it is prevalent in ASD and has critical implications for symptoms, treatment, research, and theory. Weak Central Coherence and Enhanced Perceptual Functioning theories are briefly considered. The research areas addressed here include theory of mind, joint attention, language development, and executive function.

Spin-Orbit Effect on the Molecular Properties of TeXn (X = F, Cl, Br, and I; n = 1, 2, and 4): A Density Functional Theory and Ab Initio Study.

PubMed

Moon, Jiwon; Kim, Joonghan

2016-09-29

Density functional theory (DFT) and ab initio calculations, including spin-orbit coupling (SOC), were performed to investigate the spin-orbit (SO) effect on the molecular properties of tellurium halides, TeXn (X = F, Cl, Br, and I; n = 1, 2, and 4). SOC elongates the Te-X bond and slightly reduces the vibrational frequencies. Consideration of SOC leads to better agreement with experimental values. Møller-Plesset second-order perturbation theory (MP2) seriously underestimates the Te-X bond lengths. In contrast, B3LYP significantly overestimates them. SO-PBE0 and multireference configuration interactions with the Davidson correction (MRCI+Q), which include SOC via a state-interaction approach, give the Te-I bond length of TeI2 that matches the experimental value. On the basis of the calculated thermochemical energy and optimized molecular structure, TeI4 is unlikely to be stable. The use of PBE0 including SOC is strongly recommended for predicting the molecular properties of Te-containing compounds.

A scaling theory for linear systems

NASA Technical Reports Server (NTRS)

Brockett, R. W.; Krishnaprasad, P. S.

1980-01-01

A theory of scaling for rational (transfer) functions in terms of transformation groups is developed. Two different four-parameter scaling groups which play natural roles in studying linear systems are identified and the effect of scaling on Fisher information and related statistical measures in system identification are studied. The scalings considered include change of time scale, feedback, exponential scaling, magnitude scaling, etc. The scaling action of the groups studied is tied to the geometry of transfer functions in a rather strong way as becomes apparent in the examination of the invariants of scaling. As a result, the scaling process also provides new insight into the parameterization question for rational functions.

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.

The power of exact conditions in electronic structure theory

NASA Astrophysics Data System (ADS)

Bartlett, Rodney J.; Ranasinghe, Duminda S.

2017-02-01

Once electron correlation is included in an effective one-particle operator, one has a correlated orbital theory (COT). One such theory is Kohn-Sham density functional theory (KS-DFT), but there are others. Such methods have the prospect to redefine traditional Molecular Orbital (MO) theory by building a quantitative component upon its conceptual framework. This paper asks the question what conditions should such a theory satisfy and can this be accomplished? One such condition for a COT is that the orbital eigenvalues should satisfy an ionization theorem that generalizes Koopmans' approximation to the exact principal ionization potentials for every electron in a molecule. Guided by this principle, minimal parameterizations of KS-DFT are made that provide a good approximation to a quantitative MO theory.

Behavioural studies of strategic thinking in games.

PubMed

Camerer, Colin F.

2003-05-01

Game theory is a mathematical language for describing strategic interactions, in which each player's choice affects the payoff of other players (where players can be genes, people, companies, nation-states, etc.). The impact of game theory in psychology has been limited by the lack of cognitive mechanisms underlying game-theoretic predictions. 'Behavioural game theory' is a recent approach linking game theory to cognitive science by adding cognitive details about 'social utility functions', theories of limits on iterated thinking, and statistical theories of how players learn and influence others. New directions include the effects of game descriptions on choice ('framing'), strategic heuristics, and mental representation. These ideas will help root game theory more deeply in cognitive science and extend the scope of both enterprises.

Conceptual change and preschoolers' theory of mind: evidence from load-force adaptation.

PubMed

Sabbagh, Mark A; Hopkins, Sydney F R; Benson, Jeannette E; Flanagan, J Randall

2010-01-01

Prominent theories of preschoolers' theory of mind development have included a central role for changing or adapting existing conceptual structures in response to experiences. Because of the relatively protracted timetable of theory of mind development, it has been difficult to test this assumption about the role of adaptation directly. To gain evidence that cognitive adaptation is particularly important for theory of mind development, we sought to determine whether individual differences in cognitive adaptation in a non-social domain predicted preschoolers' theory of mind development. Twenty-five preschoolers were tested on batteries of theory of mind tasks, executive functioning tasks, and on their ability to adapt their lifting behavior to smoothly lift an unexpectedly heavy object. Results showed that children who adapted their lifting behavior more rapidly performed better on theory of mind tasks than those who adapted more slowly. These findings held up when age and performance on the executive functioning battery were statistically controlled. Although preliminary, we argue that this relation is attributable to individual differences in children's domain general abilities to efficiently change existing conceptual structures in response to experience. Copyright © 2010 Elsevier Ltd. All rights reserved.

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

PubMed

Romaniello, P; de Boeij, P L

2005-04-22

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

Testing the predictive power of cognitive atypicalities in autistic children: evidence from a 3-year follow-up study.

PubMed

Pellicano, Elizabeth

2013-08-01

This follow-up study investigated the predictive power of early cognitive atypicalities. Specifically, it examined whether early individual differences in specific cognitive skills, including theory of mind, executive function, and central coherence, could uniquely account for variation in autistic children's behaviors-social communication, repetitive behaviors, and interests and insistence on sameness-at follow-up. Thirty-seven cognitively able children with an autism spectrum condition were assessed on tests tapping verbal and nonverbal ability, theory of mind (false-belief prediction), executive function (planning ability, cognitive flexibility, and inhibitory control), and central coherence (local processing) at intake and their behavioral functioning (social communication, repetitive behaviors and interests, insistence on sameness) 3 years later. Individual differences in early executive but not theory of mind skills predicted variation in children's social communication. Individual differences in children's early executive function also predicted the degree of repetitive behaviors and interests at follow-up. There were no predictive relationships between early central coherence and children's insistence on sameness. These findings challenge the notion that distinct cognitive atypicalities map on to specific behavioral features of autism. Instead, early variation in executive function plays a key role in helping to shape autistic children's emerging behaviors, including their social communication and repetitive behaviors and interests. © 2013 International Society for Autism Research, Wiley Periodicals, Inc.

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.

A world apart? Bridging the gap between theory and applied social gerontology.

PubMed

Hendricks, Jon; Applebaum, Robert; Kunkel, Suzanne

2010-06-01

This article is based on the premise that there is inadequate attention to the link between theory and applied research in social gerontology. The article contends that applied research studies do not often or effectively employ a theoretical framework and that theory-based articles, including theory-based research, are not often focused on questions related to applied social gerontology. We explore the extent to which theory and applied research could reasonably be expected to overlap, present data from an analysis of 5 years of articles in three leading journals, and posit some possible explanations for the current divide between theory and applied social gerontology research. We argue that the divide weakens research and inhibits the functions that theory can play in helping to organize the accumulation of knowledge, and we offer some suggestions about how the field can address this challenge, including changes to the journal review and submission process to reflect the importance of the link between theory and/or conceptual models and research, and an expansion of professional conference opportunities to link research and practice.

A Leonard-Sanders-Budiansky-Koiter-Type Nonlinear Shell Theory with a Hierarchy of Transverse-Shearing Deformations

NASA Technical Reports Server (NTRS)

Nemeth, Michael P.

2013-01-01

A detailed exposition on a refined nonlinear shell theory suitable for nonlinear buckling analyses of laminated-composite shell structures is presented. This shell theory includes the classical nonlinear shell theory attributed to Leonard, Sanders, Koiter, and Budiansky as an explicit proper subset. This approach is used in order to leverage the exisiting experience base and to make the theory attractive to industry. In addition, the formalism of general tensors is avoided in order to expose the details needed to fully understand and use the theory. The shell theory is based on "small" strains and "moderate" rotations, and no shell-thinness approximations are used. As a result, the strain-displacement relations are exact within the presumptions of "small" strains and "moderate" rotations. The effects of transverse-shearing deformations are included in the theory by using analyst-defined functions to describe the through-the-thickness distributions of transverse-shearing strains. Constitutive equations for laminated-composite shells are derived without using any shell-thinness approximations, and simplified forms and special cases are presented.

Toward a Qualitative Analysis of Standardized Tests Using an Information Processing Model.

ERIC Educational Resources Information Center

Armour-Thomas, Eleanor

The use of standardized tests and test data to detect and address differences in cognitive styles is advocated here. To this end, the paper describes the componential theory of intelligence addressed by Sternberg et. al. This theory defines the components of intelligence by function and level of generality, including: (1) metacomponents: higher…

A Cue-Based Approach to "Theory of Mind": Re-Examining the Notion of Automaticity

ERIC Educational Resources Information Center

German, Tamsin C.; Cohen, Adam S.

2012-01-01

The potential utility of a distinction between "automatic (or spontaneous) and implicit" versus "controlled and explicit" processes in theory of mind (ToM) is undercut by the fact that the terms can be employed to describe different but related distinctions within cognitive systems serving that function. These include distinctions in the…

The Grammar of the Human Life Process: John Dewey's New Theory of Language

ERIC Educational Resources Information Center

Harris, Fred

2012-01-01

Dewey proposed a new theory of language, in which the form (such as symbols) and content of language are not separated. The content of language includes the physical aspects of the world, which are purely quantitative: the life process, which involves functional responses to qualities, and the human life process, which involves the conscious…

Theoretical parallels between the Ponzo illusion and the Wundt-Jastrow illusion.

PubMed

Pick, D F; Pierce, K A

1993-04-01

Misapplied-size-constancy, assimilation, and contrast theories are discussed as explanations for the Wundt-Jastrow and Ponzo illusions. An experiment is reported that questions the need to include a contrast function in the assimilation theory of Pressey and Wilson to account for the Wundt-Jastrow illusion. Several directions for further research are proposed.

The two ∇6 R 4 type invariants and their higher order generalisation

NASA Astrophysics Data System (ADS)

Bossard, Guillaume; Verschinin, Valentin

2015-07-01

We show that there are two distinct classes of ∇6 R 4 type supersymmetry invariants in maximal supergravity. The second class includes a coupling in F 2∇4 R 4 that generalises to 1/8 BPS protected F 2 k ∇4 R 4 couplings. We work out the supersymmetry constraints on the corresponding threshold functions, and argue that the functions in the second class satisfy to homogeneous differential equations for arbitrary k ≥ 1, such that the corresponding exact threshold functions in type II string theory should be proportional to Eisenstein series, which we identify. This analysis explains in particular that the exact ∇6 R 4 threshold function is the sum of an Eisenstein function and a solution to an inhomogeneous Poisson equation in string theory.

Exact exchange and Wilson-Levy correlation: a pragmatic device for studying complex weakly-bonded systems.

PubMed

Walsh, T R

2005-02-07

The Wilson-Levy (WL) correlation functional is used together with Hartree-Fock (HF) theory to evaluate interaction energies at intermediate separations (i.e. around equilibrium separation) for several weakly-bonded systems. The HF+WL approach reproduces binding trends for all complexes studied: selected rare-gas dimers, isomers of the methane dimer, benzene dimer and naphthalene dimer, and base-pair stacking structures for pyrimidine, cytosine, uracil and guanine dimers. These HF+WL data are contrasted against results obtained from some popular functionals (including B3LYP and PBE), as well as two newly-developed functionals, X3LYP and xPBE. The utility of HF+WL, with reference to exact-exchange (EXX) density-functional theory, is discussed in terms of a suggested EXXWL exchange-correlation functional.

Extensions and evaluations of a general quantitative theory of forest structure and dynamics

PubMed Central

Enquist, Brian J.; West, Geoffrey B.; Brown, James H.

2009-01-01

Here, we present the second part of a quantitative theory for the structure and dynamics of forests under demographic and resource steady state. The theory is based on individual-level allometric scaling relations for how trees use resources, fill space, and grow. These scale up to determine emergent properties of diverse forests, including size–frequency distributions, spacing relations, canopy configurations, mortality rates, population dynamics, successional dynamics, and resource flux rates. The theory uniquely makes quantitative predictions for both stand-level scaling exponents and normalizations. We evaluate these predictions by compiling and analyzing macroecological datasets from several tropical forests. The close match between theoretical predictions and data suggests that forests are organized by a set of very general scaling rules. Our mechanistic theory is based on allometric scaling relations, is complementary to “demographic theory,” but is fundamentally different in approach. It provides a quantitative baseline for understanding deviations from predictions due to other factors, including disturbance, variation in branching architecture, asymmetric competition, resource limitation, and other sources of mortality, which are not included in the deliberately simplified theory. The theory should apply to a wide range of forests despite large differences in abiotic environment, species diversity, and taxonomic and functional composition. PMID:19363161

Germanium multiphase equation of state

DOE PAGES

Crockett, Scott D.; Lorenzi-Venneri, Giulia De; Kress, Joel D.; ...

2014-05-07

A new SESAME multiphase germanium equation of state (EOS) has been developed using the best available experimental data and density functional theory (DFT) calculations. The equilibrium EOS includes the Ge I (diamond), the Ge II (β-Sn) and the liquid phases. The foundation of the EOS is based on density functional theory calculations which are used to determine the cold curve and the Debye temperature. Results are compared to Hugoniot data through the solid-solid and solid-liquid transitions. We propose some experiments to better understand the dynamics of this element

Derivation of the chemical-equilibrium rate coefficient using scattering theory

NASA Technical Reports Server (NTRS)

Mickens, R. E.

1977-01-01

Scattering theory is applied to derive the equilibrium rate coefficient for a general homogeneous chemical reaction involving ideal gases. The reaction rate is expressed in terms of the product of a number of normalized momentum distribution functions, the product of the number of molecules with a given internal energy state, and the spin-averaged T-matrix elements. An expression for momentum distribution at equilibrium for an arbitrary molecule is presented, and the number of molecules with a given internal-energy state is represented by an expression which includes the partition function.

Extended Lindhard-Scharf-Schiott Theory for Ion Implantation Profiles Expressed with Pearson Function

NASA Astrophysics Data System (ADS)

Suzuki, Kunihiro

2009-04-01

Ion implantation profiles are expressed by the Pearson function with first, second, third, and fourth moment parameters of Rp, ΔRp, γ, and β. We derived an analytical model for these profile moments by solving a Lindhard-Scharf-Schiott (LSS) integration equation using perturbation approximation. This analytical model reproduces Monte Carlo data that were well calibrated to reproduce a vast experimental database. The extended LSS theory is vital for instantaneously predicting ion implantation profiles with any combination of incident ions and substrate atoms including their energy dependence.

Methanol clusters (CH3OH)n: putative global minimum-energy structures from model potentials and dispersion-corrected density functional theory.

PubMed

Kazachenko, Sergey; Bulusu, Satya; Thakkar, Ajit J

2013-06-14

Putative global minima are reported for methanol clusters (CH3OH)n with n ≤ 15. The predictions are based on global optimization of three intermolecular potential energy models followed by local optimization and single-point energy calculations using two variants of dispersion-corrected density functional theory. Recurring structural motifs include folded and/or twisted rings, folded rings with a short branch, and stacked rings. Many of the larger structures are stabilized by weak C-H···O bonds.

Advertising Theory and Practice.

ERIC Educational Resources Information Center

Sandage, C. H.; Fryburger, Vernon

The social and economic functions of advertising, its role in business, how it works, and how it is planned and created are the subject of this textbook. Sections include basic values and functions, background for planning advertising strategy, the advertising message, advertising media, testing advertising effectiveness, and the advertising…

Learning from data to design functional materials without inversion symmetry

PubMed Central

Balachandran, Prasanna V.; Young, Joshua; Lookman, Turab; Rondinelli, James M.

2017-01-01

Accelerating the search for functional materials is a challenging problem. Here we develop an informatics-guided ab initio approach to accelerate the design and discovery of noncentrosymmetric materials. The workflow integrates group theory, informatics and density-functional theory to uncover design guidelines for predicting noncentrosymmetric compounds, which we apply to layered Ruddlesden-Popper oxides. Group theory identifies how configurations of oxygen octahedral rotation patterns, ordered cation arrangements and their interplay break inversion symmetry, while informatics tools learn from available data to select candidate compositions that fulfil the group-theoretical postulates. Our key outcome is the identification of 242 compositions after screening ∼3,200 that show potential for noncentrosymmetric structures, a 25-fold increase in the projected number of known noncentrosymmetric Ruddlesden-Popper oxides. We validate our predictions for 19 compounds using phonon calculations, among which 17 have noncentrosymmetric ground states including two potential multiferroics. Our approach enables rational design of materials with targeted crystal symmetries and functionalities. PMID:28211456

Linking the development and functioning of a carnivorous pitcher plant's microbial digestive community.

PubMed

Armitage, David W

2017-11-01

Ecosystem development theory predicts that successional turnover in community composition can influence ecosystem functioning. However, tests of this theory in natural systems are made difficult by a lack of replicable and tractable model systems. Using the microbial digestive associates of a carnivorous pitcher plant, I tested hypotheses linking host age-driven microbial community development to host functioning. Monitoring the yearlong development of independent microbial digestive communities in two pitcher plant populations revealed a number of trends in community succession matching theoretical predictions. These included mid-successional peaks in bacterial diversity and metabolic substrate use, predictable and parallel successional trajectories among microbial communities, and convergence giving way to divergence in community composition and carbon substrate use. Bacterial composition, biomass, and diversity positively influenced the rate of prey decomposition, which was in turn positively associated with a host leaf's nitrogen uptake efficiency. Overall digestive performance was greatest during late summer. These results highlight links between community succession and ecosystem functioning and extend succession theory to host-associated microbial communities.

Moral Complexity: The Fatal Attraction of Truthiness and the Importance of Mature Moral Functioning.

PubMed

Narvaez, Darcia

2010-03-01

Recently, intuitionist theories have been effective in capturing the academic discourse about morality. Intuitionist theories, like rationalist theories, offer important but only partial understanding of moral functioning. Both can be fallacious and succumb to truthiness: the attachment to one's opinions because they "feel right," potentially leading to harmful action or inaction. Both intuition and reasoning are involved in deliberation and expertise. Both are malleable from environmental and educational influence, making questions of normativity-which intuitions and reasoning skills to foster-of utmost importance. Good intuition and reasoning inform mature moral functioning, which needs to include capacities that promote sustainable human well-being. Individual capacities for habituated empathic concern and moral metacognition-moral locus of control, moral self-regulation, and moral self-reflection-comprise mature moral functioning, which also requires collective capacities for moral dialogue and moral institutions. These capacities underlie moral innovation and are necessary for solving the complex challenges humanity faces. © The Author(s) 2010.

Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization

NASA Astrophysics Data System (ADS)

Laqua, Henryk; Kussmann, Jörg; Ochsenfeld, Christian

2018-03-01

The correct description of multi-reference electronic ground states within Kohn-Sham density functional theory (DFT) requires an ensemble-state representation, employing fractionally occupied orbitals. However, the use of fractional orbital occupation leads to non-normalized exact-exchange holes, resulting in large fractional-spin errors for conventional approximative density functionals. In this communication, we present a simple approach to directly include the exact-exchange-hole normalization into DFT. Compared to conventional functionals, our model strongly improves the description for multi-reference systems, while preserving the accuracy in the single-reference case. We analyze the performance of our proposed method at the example of spin-averaged atoms and spin-restricted bond dissociation energy surfaces.

Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization.

PubMed

Laqua, Henryk; Kussmann, Jörg; Ochsenfeld, Christian

2018-03-28

The correct description of multi-reference electronic ground states within Kohn-Sham density functional theory (DFT) requires an ensemble-state representation, employing fractionally occupied orbitals. However, the use of fractional orbital occupation leads to non-normalized exact-exchange holes, resulting in large fractional-spin errors for conventional approximative density functionals. In this communication, we present a simple approach to directly include the exact-exchange-hole normalization into DFT. Compared to conventional functionals, our model strongly improves the description for multi-reference systems, while preserving the accuracy in the single-reference case. We analyze the performance of our proposed method at the example of spin-averaged atoms and spin-restricted bond dissociation energy surfaces.

Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe.

PubMed

Sharkas, Kamal; Gagliardi, Laura; Truhlar, Donald G

2017-12-07

We investigate the performance of multiconfiguration pair-density functional theory (MC-PDFT) and complete active space second-order perturbation theory for computing the bond dissociation energies of the diatomic molecules FeC, NiC, FeS, NiS, FeSe, and NiSe, for which accurate experimental data have become recently available [Matthew, D. J.; Tieu, E.; Morse, M. D. J. Chem. Phys. 2017, 146, 144310-144320]. We use three correlated participating orbital (CPO) schemes (nominal, moderate, and extended) to define the active spaces, and we consider both the complete active space (CAS) and the separated-pair (SP) schemes to specify the configurations included for a given active space. We found that the moderate SP-PDFT scheme with the tPBE on-top density functional has the smallest mean unsigned error (MUE) of the methods considered. This level of theory provides a balanced treatment of the static and dynamic correlation energies for the studied systems. This is encouraging because the method is low in cost even for much more complicated systems.

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

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

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

2016-09-07

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

Subsystem real-time time dependent density functional theory.

PubMed

Krishtal, Alisa; Ceresoli, Davide; Pavanello, Michele

2015-04-21

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

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…

Role of Partner Novelty in Sexual Functioning: A Review.

PubMed

Morton, Heather; Gorzalka, Boris B

2015-01-01

This review investigates whether sexual desire and arousal decline in response to partner familiarity, increase in response to partner novelty, and show differential responding in men and women. These questions were considered through the perspective of two leading evolutionary theories regarding human mating strategies: sexual strategies theory and attachment fertility theory. The hypotheses emerging from these theories were evaluated through a critical analysis of several areas of research including habituation of arousal to erotic stimuli, preferences regarding number of sexual partners, the effect of long-term monogamous relationships on sexual arousal and desire, and prevalence and risk factors associated with extradyadic behavior. The current literature best supports the predictions made by sexual strategies theory in that sexual functioning has evolved to promote short-term mating. Sexual arousal and desire appear to decrease in response to partner familiarity and increase in response to partner novelty in men and women. Evidence to date suggests this effect may be greater in men.

Bonding and Microstructural Stability in Ni55Ti45 Studied by Experimental and Theoretical Methods

NASA Technical Reports Server (NTRS)

Stott, Amanda C.; Brauer, Jonathan I.; Garg, Anita; Pepper, Stephen V.; Abel, Phillip B.; DellaCorte, Christopher; Noebe, Ronald D.; Glennon, Glenn; Bylaska, Eric; Dixon, David A.

2010-01-01

Spiral orbit tribometry friction tests performed on Ni-rich Ni55Ti45 titanium ball bearings indicate that this alloy is a promising candidate for future aerospace bearing applications. Microstructural characterization of the bearing specimens was performed using transmission electron microscopy and energy dispersive spectroscopy, with NiTi, Ni4Ti3, Ni3Ti, and Ni2Ti4Ox phases identified within the microstructure of the alloy. Density functional theory was applied to predict the electronic structure of the NixTiy phases, including the band structure and site projected density of states. Ultraviolet photoemission spectroscopy was used to verify the density of states results from the density functional theory calculations, with good agreement observed between experiment and theory.

Further evidence of alerted default network connectivity and association with theory of mind ability in schizophrenia.

PubMed

Mothersill, Omar; Tangney, Noreen; Morris, Derek W; McCarthy, Hazel; Frodl, Thomas; Gill, Michael; Corvin, Aiden; Donohoe, Gary

2017-06-01

Resting-state functional magnetic resonance imaging (rs-fMRI) has repeatedly shown evidence of altered functional connectivity of large-scale networks in schizophrenia. The relationship between these connectivity changes and behaviour (e.g. symptoms, neuropsychological performance) remains unclear. Functional connectivity in 27 patients with schizophrenia or schizoaffective disorder, and 25 age and gender matched healthy controls was examined using rs-fMRI. Based on seed regions from previous studies, we examined functional connectivity of the default, cognitive control, affective and attention networks. Effects of symptom severity and theory of mind performance on functional connectivity were also examined. Patients showed increased connectivity between key nodes of the default network including the precuneus and medial prefrontal cortex compared to controls (p<0.01, FWE-corrected). Increasing positive symptoms and increasing theory of mind performance were both associated with altered connectivity of default regions within the patient group (p<0.01, FWE-corrected). This study confirms previous findings of default hyper-connectivity in schizophrenia spectrum patients and reveals an association between altered default connectivity and positive symptom severity. As a novel find, this study also shows that default connectivity is correlated to and predictive of theory of mind performance. Extending these findings by examining the effects of emerging social cognition treatments on both default connectivity and theory of mind performance is now an important goal for research. Copyright © 2016 Elsevier B.V. All rights reserved.

Coincidence and covariance data acquisition in photoelectron and -ion spectroscopy. I. Formal theory

NASA Astrophysics Data System (ADS)

Mikosch, Jochen; Patchkovskii, Serguei

2013-10-01

We derive a formal theory of noisy Poisson processes with multiple outcomes. We obtain simple, compact expressions for the probability distribution function of arbitrarily complex composite events and its moments. We illustrate the utility of the theory by analyzing properties of coincidence and covariance photoelectron-photoion detection involving single-ionization events. The results and techniques introduced in this work are directly applicable to more general coincidence and covariance experiments, including multiple ionization and multiple-ion fragmentation pathways.

Ion Correlation Effects in Salt-Doped Block Copolymers

NASA Astrophysics Data System (ADS)

Brown, Jonathan R.; Seo, Youngmi; Hall, Lisa M.

2018-03-01

We apply classical density functional theory to study how salt changes the microphase morphology of diblock copolymers. Polymers are freely jointed and one monomer type favorably interacts with ions, to account for the selective solvation that arises from different dielectric constants of the microphases. By including correlations from liquid state theory of an unbound reference fluid, the theory can treat chain behavior, microphase separation, ion correlations, and preferential solvation, at the same coarse-grained level. We show good agreement with molecular dynamics simulations.

DFT: A Theory Full of Holes?

NASA Astrophysics Data System (ADS)

Pribram-Jones, Aurora; Gross, David A.; Burke, Kieron

2015-04-01

This article is a rough, quirky overview of both the history and present state of the art of density functional theory. The field is so huge that no attempt to be comprehensive is made. We focus on the underlying exact theory, the origin of approximations, and the tension between empirical and nonempirical approaches. Many ideas are illustrated on the exchange energy and hole. Features unique to this article include how approximations can be systematically derived in a nonempirical fashion and a survey of warm dense matter.

Kinetic theory for strongly coupled Coulomb systems

NASA Astrophysics Data System (ADS)

Dufty, James; Wrighton, Jeffrey

2018-01-01

The calculation of dynamical properties for matter under extreme conditions is a challenging task. The popular Kubo-Greenwood model exploits elements from equilibrium density-functional theory (DFT) that allow a detailed treatment of electron correlations, but its origin is largely phenomenological; traditional kinetic theories have a more secure foundation but are limited to weak ion-electron interactions. The objective here is to show how a combination of the two evolves naturally from the short-time limit for the generator of the effective single-electron dynamics governing time correlation functions without such limitations. This provides a theoretical context for the current DFT-related approach, the Kubo-Greenwood model, while showing the nature of its corrections. The method is to calculate the short-time dynamics in the single-electron subspace for a given configuration of the ions. This differs from the usual kinetic theory approach in which an average over the ions is performed as well. In this way the effective ion-electron interaction includes strong Coulomb coupling and is shown to be determined from DFT. The correlation functions have the form of the random-phase approximation for an inhomogeneous system but with renormalized ion-electron and electron-electron potentials. The dynamic structure function, density response function, and electrical conductivity are calculated as examples. The static local field corrections in the dielectric function are identified in this way. The current analysis is limited to semiclassical electrons (quantum statistical potentials), so important quantum conditions are excluded. However, a quantization of the kinetic theory is identified for broader application while awaiting its detailed derivation.

Instantaneous and scale-versatile gourdron theory: pair momentum equation, quasi-stability concept, and statistical indeterminacy revealing masses of elementary, bio-molecular, and cosmic particles

NASA Astrophysics Data System (ADS)

Naitoh, Ken

2014-04-01

Flexible particles, including hadrons, atoms, hydrated biological molecules, cells, organs containing water, liquid fuel droplets in engines, and stars commonly break up after becoming a gourd shape rather than that of a string; this leads to cyto-fluid dynamics that can explain the proliferation, differentiation, and replication of biomolecules, onto-biology that clarifies the relationship between information, structure, and function, and the gourd theory that clarifies masses, including quark-leptons and Plank energy. The masses are related to the super-magic numbers, including the asymmetric silver ratio and symmetric yamato ratio, and reveal further mechanisms underlying symmetry breaking. This paper gives further theoretical basis and evidence, because the gourd theory reported previously is a little analogical and instinctive.

First-Principles pH Theory

NASA Astrophysics Data System (ADS)

Kim, Yong-Hyun; Zhang, S. B.

2006-03-01

Despite being one of the most important macroscopic measures and a long history even before the quantum mechanics, the concept of pH has rarely been mentioned in microscopic theories, nor being incorporated computationally into first-principles theory of aqueous solutions. Here, we formulate a theory for the pH dependence of solution formation energy by introducing the proton chemical potential as the microscopic counterpart of pH in atomistic solution models. Within the theory, the general acid-base chemistry can be cast in a simple pictorial representation. We adopt density-functional molecular dynamics to demonstrate the usefulness of the method by studying a number of solution systems including water, small solute molecules such as NH3 and HCOOH, and more complex amino acids with several functional groups. For pure water, we calculated the auto- ionization constant to be 13.2 with a 95 % accuracy. For other solutes, the calculated dissociation constants, i.e., the so- called pKa, are also in reasonable agreement with experiments. Our first-principles pH theory can be readily applied to broad solution chemistry problems such as redox reactions.

Surface operators, chiral rings and localization in N =2 gauge theories

NASA Astrophysics Data System (ADS)

Ashok, S. K.; Billò, M.; Dell'Aquila, E.; Frau, M.; Gupta, V.; John, R. R.; Lerda, A.

2017-11-01

We study half-BPS surface operators in supersymmetric gauge theories in four and five dimensions following two different approaches. In the first approach we analyze the chiral ring equations for certain quiver theories in two and three dimensions, coupled respectively to four- and five-dimensional gauge theories. The chiral ring equations, which arise from extremizing a twisted chiral superpotential, are solved as power series in the infrared scales of the quiver theories. In the second approach we use equivariant localization and obtain the twisted chiral superpotential as a function of the Coulomb moduli of the four- and five-dimensional gauge theories, and find a perfect match with the results obtained from the chiral ring equations. In the five-dimensional case this match is achieved after solving a number of subtleties in the localization formulas which amounts to choosing a particular residue prescription in the integrals that yield the Nekrasov-like partition functions for ramified instantons. We also comment on the necessity of including Chern-Simons terms in order to match the superpotentials obtained from dual quiver descriptions of a given surface operator.

Landau-Ginzburg orbifolds and symmetries of K 3 CFTs

DOE PAGES

Cheng, Miranda C. N.; Ferrari, Francesca; Harrison, Sarah M.; ...

2017-01-11

Recent developments in the study of the moonshine phenomenon, including umbral and Conway moonshine, suggest that it may play an important role in encoding the action of finite symmetry groups on the BPS spectrum of K 3 string theory. To test and clarify these proposed K 3-moonshine connections, we study Landau-Ginzburg orbifolds that flow to conformal field theories in the moduli space of K 3 sigma models. We compute K 3 elliptic genera twined by discrete symmetries that are manifest in the UV description, though often inaccessible in the IR. We obtain various twining functions coinciding with moonshine predictions thatmore » have not been observed in physical theories before. These include twining functions arising from Mathieu moonshine, other cases of umbral moonshine, and Conway moonshine. For instance, all functions arising from M 11 c 2.M 12 moonshine appear as explicit twining genera in the LG models, which moreover admit a uniform description in terms of its natural 12-dimensional representation. Finally, our results provide strong evidence for the relevance of umbral moonshine for K 3 symmetries, as well as new hints for its eventual explanation.« less

The pair correlation function of krypton in the critical region: theory and experiment

NASA Astrophysics Data System (ADS)

Barocchi, F.; Chieux, P.; Fontana, R.; Magli, R.; Meroni, A.; Parola, A.; Reatto, L.; Tau, M.

1997-10-01

We present the results of high-precision measurements of the structure factor S(k) of krypton in the near-critical region of the liquid - vapour phase transition for values of k ranging from 1.5 up to 0953-8984/9/42/003/img15. The experimental results are compared with a theoretical calculation based on the hierarchical reference theory (HRT) with an accurate potential which includes two- and three-body contributions. The theory is based on a new implementation of HRT in which we avoid the use of hard spheres as a reference system. With this soft-core formulation we find a generally good agreement with experiments both at large k, where S(k) probes the short-range correlations, as well as at small k, where critical fluctuations become dominant. Also, for the density derivative of the pair correlation function there is an overall good agreement between theory and experiment.

Density functional theory for hard uniaxial particles: Complex ordering of pear-shaped and spheroidal particles near a substrate

NASA Astrophysics Data System (ADS)

Schönhöfer, Philipp W. A.; Schröder-Turk, Gerd E.; Marechal, Matthieu

2018-03-01

We develop a density functional for hard particles with a smooth uniaxial shape (including non-inversion-symmetric particles) within the framework of fundamental measure theory. By applying it to a system of tapered, aspherical liquid-crystal formers, reminiscent of pears, we analyse their behaviour near a hard substrate. The theory predicts a complex orientational ordering close to the substrate, which can be directly related to the particle shape, in good agreement with our simulation results. Furthermore, the lack of particle inversion-symmetry implies the possibility of alternating orientations in subsequent layers as found in a smectic/lamellar phase of such particles. Both theory and Monte Carlo simulations confirm that such ordering occurs in our system. Our results are relevant for adsorption processes of asymmetric colloidal particles and molecules at hard interfaces and show once again that tapering strongly affects the properties of orientationally ordered phases.

Particle-hole symmetry and composite fermions in fractional quantum Hall states

NASA Astrophysics Data System (ADS)

Nguyen, Dung Xuan; Golkar, Siavash; Roberts, Matthew M.; Son, Dam Thanh

2018-05-01

We study fractional quantum Hall states at filling fractions in the Jain sequences using the framework of composite Dirac fermions. Synthesizing previous work, we write an effective field theory consistent with all symmetry requirements, including Galilean invariance and particle-hole symmetry. Employing a Fermi-liquid description, we demonstrate the appearance of the Girvin-Macdonald-Platzman algebra and compute the dispersion relation of neutral excitations and various response functions. Our results satisfy requirements of particle-hole symmetry. We show that while the dispersion relation obtained from the modified random-phase approximation (MRPA) of the Halperin-Lee-Read (HLR) theory is particle-hole symmetric, correlation functions obtained from this scheme are not. The results of the Dirac theory are shown to be consistent with the Haldane bound on the projected structure factor, while those of the MPRA of the HLR theory violate it.

Nuclear shielding constants by density functional theory with gauge including atomic orbitals

NASA Astrophysics Data System (ADS)

Helgaker, Trygve; Wilson, Philip J.; Amos, Roger D.; Handy, Nicholas C.

2000-08-01

Recently, we introduced a new density-functional theory (DFT) approach for the calculation of NMR shielding constants. First, a hybrid DFT calculation (using 5% exact exchange) is performed on the molecule to determine Kohn-Sham orbitals and their energies; second, the constants are determined as in nonhybrid DFT theory, that is, the paramagnetic contribution to the constants is calculated from a noniterative, uncoupled sum-over-states expression. The initial results suggested that this semiempirical DFT approach gives shielding constants in good agreement with the best ab initio and experimental data; in this paper, we further validate this procedure, using London orbitals in the theory, having implemented DFT into the ab initio code DALTON. Calculations on a number of small and medium-sized molecules confirm that our approach produces shieldings in excellent agreement with experiment and the best ab initio results available, demonstrating its potential for the study of shielding constants of large systems.

Theory of mind and central coherence in adults with high-functioning autism or Asperger syndrome.

PubMed

Beaumont, Renae; Newcombe, Peter

2006-07-01

The study investigated theory of mind and central coherence abilities in adults with high-functioning autism (HFA) or Asperger syndrome (AS) using naturalistic tasks. Twenty adults with HFA/AS correctly answered significantly fewer theory of mind questions than 20 controls on a forced-choice response task. On a narrative task, there were no differences in the proportion of mental state words between the two groups, although the participants with HFA/AS were less inclined to provide explanations for characters' mental states. No between-group differences existed on the central coherence questions of the forced-choice response task, and the participants with HFA/AS included an equivalent proportion of explanations for non-mental state phenomena in their narratives as did controls. These results support the theory of mind deficit account of autism spectrum disorders, and suggest that difficulties in mental state attribution cannot be exclusively attributed to weak central coherence.

Regulation of Cognitive Processes through Perceived Self-Efficacy.

ERIC Educational Resources Information Center

Bandura, Albert

1989-01-01

Addresses issues concerning the extension of self-efficacy theory to memory functioning. Issues include perceived memory capabilities, memory self-appraisal, personal control over memory functioning, preservation of a favorable sense of memory self-efficacy, and strategies for generalizing the impact of training in memory skills. (RJC)

New evidence in theory of mind deficits in subjects with chronic schizophrenia and first episode: correlation with symptoms, neurocognition and social function.

PubMed

Mazza, Monica; Pollice, Rocco; Pacitti, Francesca; Pino, Maria Chiara; Mariano, Melania; Tripaldi, Simona; Casacchia, Massimo; Roncone, Rita

2012-01-01

Currently substantial evidence exists about Theory of Mind (ToM) impairment in subjects affected by chronic and first episode schizophrenia. In particular, in order to enhance the validity of our construct, we used in this study classical false beliefs tasks and advanced theory of mind tasks, together with the application of structural equation model, in order to ex-amine whether we are using ToM tasks with good psychometric properties. The main goal of the present study was to examine ToM deficits in a large sample including subjects suffering from chronic schizophrenia, first episode of schizophrenia and nor-mal controls, by observing in the same task the relationship with symptomatological gravity, neurocognition and social function.Materials and methods. A sample of 178 patients with chronic schizophrenia, a sample of 49 subjects with a first episode of psychosis and 484 healthy controls participated to this study. Measures of social cognition included task of false belief and advanced theory of mind task. No significant differences were found on ToM tasks between subjects affected by chronic and first episode schizophrenia. Social cognition showed in both groups a strong correlation with negative symptoms and social function, but did not evidence any relationship with neurocognition. CONCLUSION; ToM deficits exist in subjects suffering from chronic and first episode schizophrenia. These impairments do not seem to be a consequence of illness condition, they are likely to be state-independent and appear to be the most important cognitive mediator of social functioning in both groups.

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory.

PubMed

Marsalek, Ondrej; Markland, Thomas E

2016-02-07

Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to accurately describe systems containing light nuclei. However, path integral simulations have traditionally required a computational cost around two orders of magnitude greater than treating the nuclei classically, making them prohibitively costly for most applications. Here we show that the cost of path integral simulations can be dramatically reduced by extending our ring polymer contraction approach to ab initio molecular dynamics simulations. By using density functional tight binding as a reference system, we show that our ring polymer contraction scheme gives rapid and systematic convergence to the full path integral density functional theory result. We demonstrate the efficiency of this approach in ab initio simulations of liquid water and the reactive protonated and deprotonated water dimer systems. We find that the vast majority of the nuclear quantum effects are accurately captured using contraction to just the ring polymer centroid, which requires the same number of density functional theory calculations as a classical simulation. Combined with a multiple time step scheme using the same reference system, which allows the time step to be increased, this approach is as fast as a typical classical ab initio molecular dynamics simulation and 35× faster than a full path integral calculation, while still exactly including the quantum sampling of nuclei. This development thus offers a route to routinely include nuclear quantum effects in ab initio molecular dynamics simulations at negligible computational cost.

Some Applications of Gröbner Bases in Robotics and Engineering

NASA Astrophysics Data System (ADS)

Abłamowicz, Rafał

Gröbner bases in polynomial rings have numerous applications in geometry, applied mathematics, and engineering. We show a few applications of Gröbner bases in robotics, formulated in the language of Clifford algebras, and in engineering to the theory of curves, including Fermat and Bézier cubics, and interpolation functions used in finite element theory.

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

DOE PAGES

Ghosh, Soumen; Cramer, Christopher J.; Truhlar, Donald G.; ...

2017-01-19

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e., systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. Here, we recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functionalmore » theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet–triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet–triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.« less

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

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

Ghosh, Soumen; Cramer, Christopher J.; Truhlar, Donald G.

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e., systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. Here, we recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functionalmore » theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet–triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet–triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.« less

A perspectivist approach to theory construction.

PubMed

McGuire, William J

2004-01-01

A perspectivist approach is taken to the theory-construction process in psychological research. This approach assumes that all hypotheses and theories are true, as all are false, depending on the perspective from which they are viewed, and that the purpose of research is to discover which are the crucial perspectives. Perspectivism assumes also that both the a priori conceptual phase of research and the a posteriori empirical phase have both discovery and testing functions. Topics discussed include how the perspectivist approach can improve methodology training and practice (particularly as regards theory construction); what researchers accept as theoretical explanations; the nature of mediational theories; how theories can be formalized, expressed in multiple modalities and for various scaling cases; and how experimental designs can be enriched by theory-guided mediational and interactional variables.

Energy level alignment and quantum conductance of functionalized metal-molecule junctions: Density functional theory versus GW calculations

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

Jin, Chengjun; Markussen, Troels; Thygesen, Kristian S., E-mail: thygesen@fysik.dtu.dk

We study the effect of functional groups (CH{sub 3}*4, OCH{sub 3}, CH{sub 3}, Cl, CN, F*4) on the electronic transport properties of 1,4-benzenediamine molecular junctions using the non-equilibrium Green function method. Exchange and correlation effects are included at various levels of theory, namely density functional theory (DFT), energy level-corrected DFT (DFT+Σ), Hartree-Fock and the many-body GW approximation. All methods reproduce the expected trends for the energy of the frontier orbitals according to the electron donating or withdrawing character of the substituent group. However, only the GW method predicts the correct ordering of the conductance amongst the molecules. The absolute GWmore » (DFT) conductance is within a factor of two (three) of the experimental values. Correcting the DFT orbital energies by a simple physically motivated scissors operator, Σ, can bring the DFT conductances close to experiments, but does not improve on the relative ordering. We ascribe this to a too strong pinning of the molecular energy levels to the metal Fermi level by DFT which suppresses the variation in orbital energy with functional group.« less

Autism: reduced connectivity between cortical areas involved in face expression, theory of mind, and the sense of self.

PubMed

Cheng, Wei; Rolls, Edmund T; Gu, Huaguang; Zhang, Jie; Feng, Jianfeng

2015-05-01

Whole-brain voxel-based unbiased resting state functional connectivity was analysed in 418 subjects with autism and 509 matched typically developing individuals. We identified a key system in the middle temporal gyrus/superior temporal sulcus region that has reduced cortical functional connectivity (and increased with the medial thalamus), which is implicated in face expression processing involved in social behaviour. This system has reduced functional connectivity with the ventromedial prefrontal cortex, which is implicated in emotion and social communication. The middle temporal gyrus system is also implicated in theory of mind processing. We also identified in autism a second key system in the precuneus/superior parietal lobule region with reduced functional connectivity, which is implicated in spatial functions including of oneself, and of the spatial environment. It is proposed that these two types of functionality, face expression-related, and of one's self and the environment, are important components of the computations involved in theory of mind, whether of oneself or of others, and that reduced connectivity within and between these regions may make a major contribution to the symptoms of autism. © The Author (2015). Published by Oxford University Press on behalf of the Guarantors of Brain.

Including screening in van der Waals corrected density functional theory calculations: the case of atoms and small molecules physisorbed on graphene.

PubMed

Silvestrelli, Pier Luigi; Ambrosetti, Alberto

2014-03-28

The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO, H2, H2O) weakly interacting with benzene and with the ideal planar graphene surface. Comparison is also presented with the results obtained by other DFT vdW-corrected schemes, including PBE+D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal generalized gradient approximation approaches. While for the X-benzene systems all the considered vdW-corrected schemes perform reasonably well, it turns out that an accurate description of the X-graphene interaction requires a proper treatment of many-body contributions and of short-range screening effects, as demonstrated by adopting an improved version of the DFT/vdW-QHO-WF method. We also comment on the widespread attitude of relying on LDA to get a rough description of weakly interacting systems.

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

PubMed

Gould, Tim; Pittalis, Stefano

2017-12-15

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

Massively parallel sparse matrix function calculations with NTPoly

NASA Astrophysics Data System (ADS)

Dawson, William; Nakajima, Takahito

2018-04-01

We present NTPoly, a massively parallel library for computing the functions of sparse, symmetric matrices. The theory of matrix functions is a well developed framework with a wide range of applications including differential equations, graph theory, and electronic structure calculations. One particularly important application area is diagonalization free methods in quantum chemistry. When the input and output of the matrix function are sparse, methods based on polynomial expansions can be used to compute matrix functions in linear time. We present a library based on these methods that can compute a variety of matrix functions. Distributed memory parallelization is based on a communication avoiding sparse matrix multiplication algorithm. OpenMP task parallellization is utilized to implement hybrid parallelization. We describe NTPoly's interface and show how it can be integrated with programs written in many different programming languages. We demonstrate the merits of NTPoly by performing large scale calculations on the K computer.

Integration of CAI into a Freshmen Liberal Arts Math Course in the Community College.

ERIC Educational Resources Information Center

McCall, Michael B.; Holton, Jean L.

1982-01-01

Discusses four computer-assisted-instruction programs used in a college-level mathematics course to introduce computer literacy and improve mathematical skills. The BASIC programs include polynomial functions, trigonometric functions, matrix algebra, and differential calculus. Each program discusses mathematics theory and introduces programming…

Identifying Predictors of Social Functioning in College Students: A Meta-Analysis

ERIC Educational Resources Information Center

Beard, Jennifer Blair

2011-01-01

This meta-analysis draws studies from the literature on college student persistence, need theories, and positive psychology in investigating the strongest predictors of social functioning in college students in the United States and Canada. The predictor categories included background characteristics, measures of personality, mental health…

Evidence of Microbial Regulation of Biogeochemical Cycles from a Study on Methane Flux and Land Use Change

PubMed Central

Nazaries, Loïc; Pan, Yao; Bodrossy, Levente; Baggs, Elizabeth M.; Millard, Peter; Murrell, J. Colin

2013-01-01

Microbes play an essential role in ecosystem functions, including carrying out biogeochemical cycles, but are currently considered a black box in predictive models and all global biodiversity debates. This is due to (i) perceived temporal and spatial variations in microbial communities and (ii) lack of ecological theory explaining how microbes regulate ecosystem functions. Providing evidence of the microbial regulation of biogeochemical cycles is key for predicting ecosystem functions, including greenhouse gas fluxes, under current and future climate scenarios. Using functional measures, stable-isotope probing, and molecular methods, we show that microbial (community diversity and function) response to land use change is stable over time. We investigated the change in net methane flux and associated microbial communities due to afforestation of bog, grassland, and moorland. Afforestation resulted in the stable and consistent enhancement in sink of atmospheric methane at all sites. This change in function was linked to a niche-specific separation of microbial communities (methanotrophs). The results suggest that ecological theories developed for macroecology may explain the microbial regulation of the methane cycle. Our findings provide support for the explicit consideration of microbial data in ecosystem/climate models to improve predictions of biogeochemical cycles. PMID:23624469

Hypergeometric Forms for Ising-Class Integrals

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

Bailey, David H.; Borwein, David; Borwein, Jonathan M.

2006-07-01

We apply experimental-mathematical principles to analyzecertain integrals relevant to the Ising theory of solid-state physics. Wefind representations of the these integrals in terms of MeijerG-functions and nested-Barnes integrals. Our investigations began bycomputing 500-digit numerical values of Cn,k,namely a 2-D array of Isingintegrals for all integers n, k where n is in [2,12]and k is in [0,25].We found that some Cn,k enjoy exact evaluations involving DirichletL-functions or the Riemann zeta function. In theprocess of analyzinghypergeometric representations, we found -- experimentally and strikingly-- that the Cn,k almost certainly satisfy certain inter-indicialrelations including discrete k-recursions. Using generating functions,differential theory, complex analysis, and Wilf-Zeilbergermore » algorithms weare able to prove some central cases of these relations.« less

An introduction to generalized functions with some applications in aerodynamics and aeroacoustics

NASA Technical Reports Server (NTRS)

Farassat, F.

1994-01-01

In this paper, we start with the definition of generalized functions as continuous linear functionals on the space of infinitely differentiable functions with compact support. The concept of generalization differentiation is introduced next. This is the most important concept in generalized function theory and the applications we present utilize mainly this concept. First, some of the results of classical analysis, such as Leibniz rule of differentiation under the integral sign and the divergence theorem, are derived using the generalized function theory. It is shown that the divergence theorem remains valid for discontinuous vector fields provided that the derivatives are all viewed as generalized derivatives. This implies that all conservation laws of fluid mechanics are valid as they stand for discontinuous fields with all derivatives treated as generalized deriatives. Once these derivatives are written as ordinary derivatives and jumps in the field parameters across discontinuities, the jump conditions can be easily found. For example, the unsteady shock jump conditions can be derived from mass and momentum conservation laws. By using a generalized function theory, this derivative becomes trivial. Other applications of the generalized function theory in aerodynamics discussed in this paper are derivation of general transport theorems for deriving governing equations of fluid mechanics, the interpretation of finite part of divergent integrals, derivation of Oswatiitsch integral equation of transonic flow, and analysis of velocity field discontinuities as sources of vorticity. Applications in aeroacoustics presented here include the derivation of the Kirchoff formula for moving surfaces,the noise from moving surfaces, and shock noise source strength based on the Ffowcs Williams-Hawkings equation.

Brain networks and their origins. Comment on “Understanding brain networks and brain organization” by Luiz Pessoa

NASA Astrophysics Data System (ADS)

Cisek, Paul

2014-09-01

Nearly every textbook on psychology or neuroscience contains theories of function described with box and arrow diagrams. Sometimes, the boxes stand for purely theoretical constructs, such as attention or working memory, and sometimes they also correspond to specific brain regions or systems, such as parietal or prefrontal cortex, and the arrows between them to known anatomical pathways. It is common for scientists (present company included) to summarize their theories in this way and to think of the brain as a set of interacting modules with clearly distinguishable functions.

Application of dynamical systems theory to nonlinear aircraft dynamics

NASA Technical Reports Server (NTRS)

Culick, Fred E. C.; Jahnke, Craig C.

1988-01-01

Dynamical systems theory has been used to study nonlinear aircraft dynamics. A six degree of freedom model that neglects gravity has been analyzed. The aerodynamic model, supplied by NASA, is for a generic swept wing fighter and includes nonlinearities as functions of the angle of attack. A continuation method was used to calculate the steady states of the aircraft, and bifurcations of these steady states, as functions of the control deflections. Bifurcations were used to predict jump phenomena and the onset of periodic motion for roll coupling instabilities and high angle of attack maneuvers. The predictions were verified with numerical simulations.

Theoretical studies of electronically excited states

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

Besley, Nicholas A.

2014-10-06

Time-dependent density functional theory is the most widely used quantum chemical method for studying molecules in electronically excited states. However, excited states can also be computed within Kohn-Sham density functional theory by exploiting methods that converge the self-consistent field equations to give excited state solutions. The usefulness of single reference self-consistent field based approaches for studying excited states is demonstrated by considering the calculation of several types of spectroscopy including the infrared spectroscopy of molecules in an electronically excited state, the rovibrational spectrum of the NO-Ar complex, core electron binding energies and the emission spectroscopy of BODIPY in water.

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

PubMed

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

2017-09-12

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

[Update views on the theory of phagocytosis].

PubMed

Freĭdlin, I S

2008-01-01

Developer of the phagocytosis theory I.I Mechnikov forecasted the most fruitful directions of its development. Macrophages express on the plasma membranes broad spectrum of receptors, which mediate their interaction with altered organism's own components as well as with exogenous agents, including various microorganisms. Recognition leads to changes of expression of surface molecules, enhancement of phagocytic activity as well as production and secretion of cytokines, presentation functions, signaling and genes expression. This reflected on maintenance of homeostasis, as well as on host defense effectiveness, including mechanisms of innate and adaptive immunity.

The ABC (in any D) of logarithmic CFT

NASA Astrophysics Data System (ADS)

Hogervorst, Matthijs; Paulos, Miguel; Vichi, Alessandro

2017-10-01

Logarithmic conformal field theories have a vast range of applications, from critical percolation to systems with quenched disorder. In this paper we thoroughly examine the structure of these theories based on their symmetry properties. Our analysis is model-independent and holds for any spacetime dimension. Our results include a determination of the general form of correlation functions and conformal block decompositions, clearing the path for future bootstrap applications. Several examples are discussed in detail, including logarithmic generalized free fields, holographic models, self-avoiding random walks and critical percolation.

Calculated momentum dependence of Zhang-Rice states in transition metal oxides.

PubMed

Yin, Quan; Gordienko, Alexey; Wan, Xiangang; Savrasov, Sergey Y

2008-02-15

Using a combination of local density functional theory and cluster exact diagonalization based dynamical mean field theory, we calculate many-body electronic structures of several Mott insulating oxides including undoped high T(c) materials. The dispersions of the lowest occupied electronic states are associated with the Zhang-Rice singlets in cuprates and with doublets, triplets, quadruplets, and quintets in more general cases. Our results agree with angle resolved photoemission experiments including the decrease of the spectral weight of the Zhang-Rice band as it approaches k=0.

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.

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.

Network science and the human brain: Using graph theory to understand the brain and one of its hubs, the amygdala, in health and disease.

PubMed

Mears, David; Pollard, Harvey B

2016-06-01

Over the past 15 years, the emerging field of network science has revealed the key features of brain networks, which include small-world topology, the presence of highly connected hubs, and hierarchical modularity. The value of network studies of the brain is underscored by the range of network alterations that have been identified in neurological and psychiatric disorders, including epilepsy, depression, Alzheimer's disease, schizophrenia, and many others. Here we briefly summarize the concepts of graph theory that are used to quantify network properties and describe common experimental approaches for analysis of brain networks of structural and functional connectivity. These range from tract tracing to functional magnetic resonance imaging, diffusion tensor imaging, electroencephalography, and magnetoencephalography. We then summarize the major findings from the application of graph theory to nervous systems ranging from Caenorhabditis elegans to more complex primate brains, including man. Focusing, then, on studies involving the amygdala, a brain region that has attracted intense interest as a center for emotional processing, fear, and motivation, we discuss the features of the amygdala in brain networks for fear conditioning and emotional perception. Finally, to highlight the utility of graph theory for studying dysfunction of the amygdala in mental illness, we review data with regard to changes in the hub properties of the amygdala in brain networks of patients with depression. We suggest that network studies of the human brain may serve to focus attention on regions and connections that act as principal drivers and controllers of brain function in health and disease. Published 2016. This article is a U.S. Government work and is in the public domain in the USA.

Plasma Dispersion Function for the Kappa Distribution

NASA Technical Reports Server (NTRS)

Podesta, John J.

2004-01-01

The plasma dispersion function is computed for a homogeneous isotropic plasma in which the particle velocities are distributed according to a Kappa distribution. An ordinary differential equation is derived for the plasma dispersion function and it is shown that the solution can be written in terms of Gauss' hypergeometric function. Using the extensive theory of the hypergeometric function, various mathematical properties of the plasma dispersion function are derived including symmetry relations, series expansions, integral representations, and closed form expressions for integer and half-integer values of K.

Is the effective field theory of dark energy effective?

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

Linder, Eric V.; Sengör, Gizem; Watson, Scott, E-mail: evlinder@lbl.gov, E-mail: gsengor@syr.edu, E-mail: gswatson@syr.edu

2016-05-01

The effective field theory of cosmic acceleration systematizes possible contributions to the action, accounting for both dark energy and modifications of gravity. Rather than making model dependent assumptions, it includes all terms, subject to the required symmetries, with four (seven) functions of time for the coefficients. These correspond respectively to the Horndeski and general beyond Horndeski class of theories. We address the question of whether this general systematization is actually effective, i.e. useful in revealing the nature of cosmic acceleration when compared with cosmological data. The answer is no and yes: there is no simple time dependence of the freemore » functions —assumed forms in the literature are poor fits, but one can derive some general characteristics in early and late time limits. For example, we prove that the gravitational slip must restore to general relativity in the de Sitter limit of Horndeski theories, and why it doesn't more generally. We also clarify the relation between the tensor and scalar sectors, and its important relation to observations; in a real sense the expansion history H ( z ) or dark energy equation of state w ( z ) is 1/5 or less of the functional information! In addition we discuss the de Sitter, Horndeski, and decoupling limits of the theory utilizing Goldstone techniques.« less

Joint density-functional theory for energetics and spectroscopy in complex aqueous and nonaqueous solvents

NASA Astrophysics Data System (ADS)

Gunceler, Deniz

Solvents are of great importance in many technological applications, but are difficult to study using standard, off-the-shelf ab initio electronic structure methods. This is because a single configuration of molecular positions in the solvent (a "snapshot" of the fluid) is not necessarily representative of the thermodynamic average. To obtain any thermodynamic averages (e.g. free energies), the phase space of the solvent must be sampled, typically using molecular dynamics. This greatly increases the computational cost involved in studying solvated systems. Joint density-functional theory has made its mark by being a computationally efficient yet rigorous theory by which to study solvation. It replaces the need for thermodynamic sampling with an effective continuum description of the solvent environment that is in-principle exact, computationally efficient and intuitive (easier to interpret). It has been very successful in aqueous systems, with potential applications in (among others) energy materials discovery, catalysis and surface science. In this dissertation, we develop accurate and fast joint density functional theories for complex, non-aqueous solvent enviroments, including organic solvents and room temperature ionic liquids, as well as new methods for calculating electron excitation spectra in such systems. These theories are then applied to a range of physical problems, from dendrite formation in lithium-metal batteries to the optical spectra of solvated ions.

The relationship of theory of mind and executive functions to symptom type and severity in children with autism.

PubMed

Joseph, Robert M; Tager-Flusberg, Helen

2004-01-01

Although neurocognitive impairments in theory of mind and in executive functions have both been hypothesized to play a causal role in autism, there has been little research investigating the explanatory power of these impairments with regard to autistic symptomatology. The present study examined the degree to which individual differences in theory of mind and executive functions could explain variations in the severity of autism symptoms. Participants included 31 verbal, school-aged children with autism who were administered a battery of tests assessing the understanding of mental states (knowledge and false belief) and executive control skills (working memory, combined working memory and inhibitory control, and planning) and who were behaviorally evaluated for autism severity in the three core symptom domains. Whereas theory of mind and executive control abilities explained the significant variance beyond that accounted for by language level in communication symptoms, neither explained the significant variance in reciprocal social interaction or repetitive behaviors symptoms. These findings are discussed in terms of a proposed distinction between higher level, cognitive-linguistic aspects of theory of mind and related executive control skills, and more fundamental social-perceptual processes involved in the apprehension of mental state information conveyed through eyes, faces, and voices, which may be more closely linked to autistic deficits in social reciprocity.

Multireference second order perturbation theory with a simplified treatment of dynamical correlation.

PubMed

Xu, Enhua; Zhao, Dongbo; Li, Shuhua

2015-10-13

A multireference second order perturbation theory based on a complete active space configuration interaction (CASCI) function or density matrix renormalized group (DMRG) function has been proposed. This method may be considered as an approximation to the CAS/A approach with the same reference, in which the dynamical correlation is simplified with blocked correlated second order perturbation theory based on the generalized valence bond (GVB) reference (GVB-BCPT2). This method, denoted as CASCI-BCPT2/GVB or DMRG-BCPT2/GVB, is size consistent and has a similar computational cost as the conventional second order perturbation theory (MP2). We have applied it to investigate a number of problems of chemical interest. These problems include bond-breaking potential energy surfaces in four molecules, the spectroscopic constants of six diatomic molecules, the reaction barrier for the automerization of cyclobutadiene, and the energy difference between the monocyclic and bicyclic forms of 2,6-pyridyne. Our test applications demonstrate that CASCI-BCPT2/GVB can provide comparable results with CASPT2 (second order perturbation theory based on the complete active space self-consistent-field wave function) for systems under study. Furthermore, the DMRG-BCPT2/GVB method is applicable to treat strongly correlated systems with large active spaces, which are beyond the capability of CASPT2.

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.

Restructuring consciousness -the psychedelic state in light of integrated information theory.

PubMed

Gallimore, Andrew R

2015-01-01

The psychological state elicited by the classic psychedelics drugs, such as LSD and psilocybin, is one of the most fascinating and yet least understood states of consciousness. However, with the advent of modern functional neuroimaging techniques, the effect of these drugs on neural activity is now being revealed, although many of the varied phenomenological features of the psychedelic state remain challenging to explain. Integrated information theory (IIT) is one of the foremost contemporary theories of consciousness, providing a mathematical formalization of both the quantity and quality of conscious experience. This theory can be applied to all known states of consciousness, including the psychedelic state. Using the results of functional neuroimaging data on the psychedelic state, the effects of psychedelic drugs on both the level and structure of consciousness can be explained in terms of the conceptual framework of IIT. This new IIT-based model of the psychedelic state provides an explanation for many of its phenomenological features, including unconstrained cognition, alterations in the structure and meaning of concepts and a sense of expanded awareness. This model also suggests that whilst cognitive flexibility, creativity, and imagination are enhanced during the psychedelic state, this occurs at the expense of cause-effect information, as well as degrading the brain's ability to organize, categorize, and differentiate the constituents of conscious experience. Furthermore, the model generates specific predictions that can be tested using a combination of functional imaging techniques, as has been applied to the study of levels of consciousness during anesthesia and following brain injury.

Designing a curriculum for communication skills training from a theory and evidence-based perspective.

PubMed

Street, Richard L; De Haes, Hanneke C J M

2013-10-01

Because quality health care delivery requires effective clinician-patient communication, successful training of health professionals requires communication skill curricula of the highest quality. Two approaches for developing medical communication curricula are a consensus approach and a theory driven approach. We propose a theory-driven, communication function framework for identifying important communication skills, one that is focused on the key goals and outcomes that need to be accomplished in clinical encounters. We discuss 7 communication functions important to medical encounters and the types of skills needed to accomplish each. The functional approach has important pedagogical implications including the importance of distinguishing the performance of a behavior (capacity) from the outcome of that behavior in context (effectiveness) and the recognition that what counts as effective communication depends on perspective (e.g., observer, patient). Consensus and theory-driven approaches to medical communication curricula are not necessarily contradictory and can be integrated to further enhance ongoing development and improvements in medical communication education. A functional approach should resonate with practicing clinicians and continuing education initiatives in that it is embraces the notion that competent communication is situation-specific as clinicians creatively use communicative skills to accomplish the key goals of the encounter. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

Surface hopping, transition state theory and decoherence. I. Scattering theory and time-reversibility

NASA Astrophysics Data System (ADS)

Jain, Amber; Herman, Michael F.; Ouyang, Wenjun; Subotnik, Joseph E.

2015-10-01

We provide an in-depth investigation of transmission coefficients as computed using the augmented-fewest switches surface hopping algorithm in the low energy regime. Empirically, microscopic reversibility is shown to hold approximately. Furthermore, we show that, in some circumstances, including decoherence on top of surface hopping calculations can help recover (as opposed to destroy) oscillations in the transmission coefficient as a function of energy; these oscillations can be studied analytically with semiclassical scattering theory. Finally, in the spirit of transition state theory, we also show that transmission coefficients can be calculated rather accurately starting from the curve crossing point and running trajectories forwards and backwards.

Refined 3d-3d correspondence

NASA Astrophysics Data System (ADS)

Alday, Luis F.; Genolini, Pietro Benetti; Bullimore, Mathew; van Loon, Mark

2017-04-01

We explore aspects of the correspondence between Seifert 3-manifolds and 3d N = 2 supersymmetric theories with a distinguished abelian flavour symmetry. We give a prescription for computing the squashed three-sphere partition functions of such 3d N = 2 theories constructed from boundary conditions and interfaces in a 4d N = 2∗ theory, mirroring the construction of Seifert manifold invariants via Dehn surgery. This is extended to include links in the Seifert manifold by the insertion of supersymmetric Wilson-'t Hooft loops in the 4d N = 2∗ theory. In the presence of a mass parameter cfor the distinguished flavour symmetry, we recover aspects of refined Chern-Simons theory with complex gauge group, and in particular construct an analytic continuation of the S-matrix of refined Chern-Simons theory.

Hepatitis disease detection using Bayesian theory

NASA Astrophysics Data System (ADS)

Maseleno, Andino; Hidayati, Rohmah Zahroh

2017-02-01

This paper presents hepatitis disease diagnosis using a Bayesian theory for better understanding of the theory. In this research, we used a Bayesian theory for detecting hepatitis disease and displaying the result of diagnosis process. Bayesian algorithm theory is rediscovered and perfected by Laplace, the basic idea is using of the known prior probability and conditional probability density parameter, based on Bayes theorem to calculate the corresponding posterior probability, and then obtained the posterior probability to infer and make decisions. Bayesian methods combine existing knowledge, prior probabilities, with additional knowledge derived from new data, the likelihood function. The initial symptoms of hepatitis which include malaise, fever and headache. The probability of hepatitis given the presence of malaise, fever, and headache. The result revealed that a Bayesian theory has successfully identified the existence of hepatitis disease.

ADHM and the 4d quantum Hall effect

NASA Astrophysics Data System (ADS)

Barns-Graham, Alec; Dorey, Nick; Lohitsiri, Nakarin; Tong, David; Turner, Carl

2018-04-01

Yang-Mills instantons are solitonic particles in d = 4 + 1 dimensional gauge theories. We construct and analyse the quantum Hall states that arise when these particles are restricted to the lowest Landau level. We describe the ground state wavefunctions for both Abelian and non-Abelian quantum Hall states. Although our model is purely bosonic, we show that the excitations of this 4d quantum Hall state are governed by the Nekrasov partition function of a certain five dimensional supersymmetric gauge theory with Chern-Simons term. The partition function can also be interpreted as a variant of the Hilbert series of the instanton moduli space, counting holomorphic sections rather than holomorphic functions. It is known that the Hilbert series of the instanton moduli space can be rewritten using mirror symmetry of 3d gauge theories in terms of Coulomb branch variables. We generalise this approach to include the effect of a five dimensional Chern-Simons term. We demonstrate that the resulting Coulomb branch formula coincides with the corresponding Higgs branch Molien integral which, in turn, reproduces the standard formula for the Nekrasov partition function.

Accelerating large scale Kohn-Sham density functional theory calculations with semi-local functionals and hybrid functionals

NASA Astrophysics Data System (ADS)

Lin, Lin

The computational cost of standard Kohn-Sham density functional theory (KSDFT) calculations scale cubically with respect to the system size, which limits its use in large scale applications. In recent years, we have developed an alternative procedure called the pole expansion and selected inversion (PEXSI) method. The PEXSI method solves KSDFT without solving any eigenvalue and eigenvector, and directly evaluates physical quantities including electron density, energy, atomic force, density of states, and local density of states. The overall algorithm scales as at most quadratically for all materials including insulators, semiconductors and the difficult metallic systems. The PEXSI method can be efficiently parallelized over 10,000 - 100,000 processors on high performance machines. The PEXSI method has been integrated into a number of community electronic structure software packages such as ATK, BigDFT, CP2K, DGDFT, FHI-aims and SIESTA, and has been used in a number of applications with 2D materials beyond 10,000 atoms. The PEXSI method works for LDA, GGA and meta-GGA functionals. The mathematical structure for hybrid functional KSDFT calculations is significantly different. I will also discuss recent progress on using adaptive compressed exchange method for accelerating hybrid functional calculations. DOE SciDAC Program, DOE CAMERA Program, LBNL LDRD, Sloan Fellowship.

Quasi-Newton methods for parameter estimation in functional differential equations

NASA Technical Reports Server (NTRS)

Brewer, Dennis W.

1988-01-01

A state-space approach to parameter estimation in linear functional differential equations is developed using the theory of linear evolution equations. A locally convergent quasi-Newton type algorithm is applied to distributed systems with particular emphasis on parameters that induce unbounded perturbations of the state. The algorithm is computationally implemented on several functional differential equations, including coefficient and delay estimation in linear delay-differential equations.

Real and Artificial Differential Item Functioning

ERIC Educational Resources Information Center

Andrich, David; Hagquist, Curt

2012-01-01

The literature in modern test theory on procedures for identifying items with differential item functioning (DIF) among two groups of persons includes the Mantel-Haenszel (MH) procedure. Generally, it is not recognized explicitly that if there is real DIF in some items which favor one group, then as an artifact of this procedure, artificial DIF…

The Conundrum of Functional Brain Networks: Small-World Efficiency or Fractal Modularity

PubMed Central

Gallos, Lazaros K.; Sigman, Mariano; Makse, Hernán A.

2012-01-01

The human brain has been studied at multiple scales, from neurons, circuits, areas with well-defined anatomical and functional boundaries, to large-scale functional networks which mediate coherent cognition. In a recent work, we addressed the problem of the hierarchical organization in the brain through network analysis. Our analysis identified functional brain modules of fractal structure that were inter-connected in a small-world topology. Here, we provide more details on the use of network science tools to elaborate on this behavior. We indicate the importance of using percolation theory to highlight the modular character of the functional brain network. These modules present a fractal, self-similar topology, identified through fractal network methods. When we lower the threshold of correlations to include weaker ties, the network as a whole assumes a small-world character. These weak ties are organized precisely as predicted by theory maximizing information transfer with minimal wiring costs. PMID:22586406

Analysis of STM images with pure and CO-functionalized tips: A first-principles and experimental study

NASA Astrophysics Data System (ADS)

Gustafsson, Alexander; Okabayashi, Norio; Peronio, Angelo; Giessibl, Franz J.; Paulsson, Magnus

2017-08-01

We describe a first-principles method to calculate scanning tunneling microscopy (STM) images, and compare the results to well-characterized experiments combining STM with atomic force microscopy (AFM). The theory is based on density functional theory with a localized basis set, where the wave functions in the vacuum gap are computed by propagating the localized-basis wave functions into the gap using a real-space grid. Constant-height STM images are computed using Bardeen's approximation method, including averaging over the reciprocal space. We consider copper adatoms and single CO molecules adsorbed on Cu(111), scanned with a single-atom copper tip with and without CO functionalization. The calculated images agree with state-of-the-art experiments, where the atomic structure of the tip apex is determined by AFM. The comparison further allows for detailed interpretation of the STM images.

F4 symmetric ϕ3 theory at four loops

NASA Astrophysics Data System (ADS)

Gracey, J. A.

2017-03-01

The renormalization group functions for six dimensional scalar ϕ3 theory with an F4 symmetry are provided at four loops in the modified minimal subtraction (MS ¯ ) scheme. Aside from the anomalous dimension of ϕ and the β -function this includes the mass operator and a ϕ2-type operator. The anomalous dimension of the latter is computed explicitly at four loops for the 26 and 324 representations of F4. The ɛ expansion of all the related critical exponents are determined to O (ɛ4). For instance the value for Δϕ agrees with recent conformal bootstrap estimates in 5 and 5.95 dimensions. The renormalization group functions are also provided at four loops for the group E6.

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory

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

Marsalek, Ondrej; Markland, Thomas E., E-mail: tmarkland@stanford.edu

Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to accurately describe systems containing light nuclei. However, path integral simulations have traditionally required a computational cost around two orders of magnitude greater than treating the nuclei classically, making them prohibitively costly for most applications. Here we show that the cost of path integral simulations can be dramatically reduced by extending our ring polymer contraction approach to ab initio molecular dynamics simulations. By using density functional tight binding asmore » a reference system, we show that our ring polymer contraction scheme gives rapid and systematic convergence to the full path integral density functional theory result. We demonstrate the efficiency of this approach in ab initio simulations of liquid water and the reactive protonated and deprotonated water dimer systems. We find that the vast majority of the nuclear quantum effects are accurately captured using contraction to just the ring polymer centroid, which requires the same number of density functional theory calculations as a classical simulation. Combined with a multiple time step scheme using the same reference system, which allows the time step to be increased, this approach is as fast as a typical classical ab initio molecular dynamics simulation and 35× faster than a full path integral calculation, while still exactly including the quantum sampling of nuclei. This development thus offers a route to routinely include nuclear quantum effects in ab initio molecular dynamics simulations at negligible computational cost.« less

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.

Phytochemical, spectroscopic and density functional theory study of Diospyrin, and non-bonding interactions of Diospyrin with atmospheric gases

NASA Astrophysics Data System (ADS)

Fazl-i-Sattar; Ullah, Zakir; Ata-ur-Rahman; Rauf, Abdur; Tariq, Muhammad; Tahir, Asif Ali; Ayub, Khurshid; Ullah, Habib

2015-04-01

Density functional theory (DFT) and phytochemical study of a natural product, Diospyrin (DO) have been carried out. A suitable level of theory was developed, based on correlating the experimental and theoretical data. Hybrid DFT method at B3LYP/6-31G (d,p) level of theory is employed for obtaining the electronic, spectroscopic, inter-molecular interaction and thermodynamic properties of DO. The exact structure of DO is confirmed from the nice validation of the theory and experiment. Non-covalent interactions of DO with different atmospheric gases such as NH3, CO2, CO, and H2O were studied to find out its electroactive nature. The experimental and predicted geometrical parameters, IR and UV-vis spectra (B3LYP/6-31+G (d,p) level of theory) show excellent correlation. Inter-molecular non-bonding interaction of DO with atmospheric gases is investigated through geometrical parameters, electronic properties, charge analysis, and thermodynamic parameters. Electronic properties include, ionization potential (I.P.), electron affinities (E.A.), electrostatic potential (ESP), density of states (DOS), HOMO, LUMO, and band gap. All these characterizations have corroborated each other and confirmed the presence of non-covalent nature in DO with the mentioned gases.

Double relaxation via AdS/CFT

NASA Astrophysics Data System (ADS)

Amiri-Sharifi, S.; Ali-Akbari, M.; Kishani-Farahani, A.; Shafie, N.

2016-08-01

We exploit the AdS/CFT correspondence to investigate thermalization in an N = 2 strongly coupled gauge theory including massless fundamental matter (quark). More precisely, we consider the response of a zero temperature state of the gauge theory under influence of an external electric field which leads to a time-dependent current. The holographic dual of the above set-up is given by introducing a time-dependent electric field on the probe D7-brane embedded in an AdS5 ×S5 background. In the dual gravity theory an apparent horizon forms on the brane which, according to AdS/CFT dictionary, is the counterpart of the thermalization process in the gauge theory side. We classify different functions for time-dependent electric field and study their effect on the apparent horizon formation. In the case of pulse functions, where the electric field varies from zero to zero, apart from non-equilibrium phase, we observe the formation of two separate apparent horizons on the brane. This means that the state of the gauge theory experiences two different temperature regimes during its time evolution.

Atypical frontal-posterior synchronization of Theory of Mind regions in autism during mental state attribution

PubMed Central

Kana, Rajesh K.; Keller, Timothy A.; Cherkassky, Vladimir L.; Minshew, Nancy J.; Just, Marcel Adam

2011-01-01

This study used fMRI to investigate the functioning of the Theory of Mind (ToM) cortical network in autism during the viewing of animations that in some conditions entailed the attribution of a mental state to animated geometric figures. At the cortical level, mentalizing (attribution of metal states) is underpinned by the coordination and integration of the components of the ToM network, which include the medial frontal gyrus, the anterior paracingulate, and the right temporoparietal junction. The pivotal new finding was a functional underconnectivity (a lower degree of synchronization) in autism, especially in the connections between frontal and posterior areas during the attribution of mental states. In addition, the frontal Theory of Mind regions activated less in participants with autism relative to control participants. In the autism group, an independent psychometric assessment of Theory of Mind ability and the activation in the right temporoparietal junction were reliably correlated. The results together provide new evidence for the biological basis of atypical processing of Theory of Mind in autism, implicating the underconnectivity between frontal regions and more posterior areas. PMID:18633829

Sociological analysis and comparative education

NASA Astrophysics Data System (ADS)

Woock, Roger R.

1981-12-01

It is argued that comparative education is essentially a derivative field of study, in that it borrows theories and methods from academic disciplines. After a brief humanistic phase, in which history and philosophy were central for comparative education, sociology became an important source. In the mid-50's and 60's, sociology in the United States was characterised by Structural Functionalism as a theory, and Social Survey as a dominant methodology. Both were incorporated into the development of comparative education. Increasingly in the 70's, and certainly today, the new developments in sociology are characterised by an attack on Positivism, which is seen as the philosophical position underlying both functionalism and survey methods. New or re-discovered theories with their attendant methodologies included Marxism, Phenomenological Sociology, Critical Theory, and Historical Social Science. The current relationship between comparative education and social science is one of uncertainty, but since social science is seen to be returning to its European roots, the hope is held out for the development of an integrated social theory and method which will provide a much stronger basis for developments in comparative education.

Neural coding of basic reward terms of animal learning theory, game theory, microeconomics and behavioural ecology.

PubMed

Schultz, Wolfram

2004-04-01

Neurons in a small number of brain structures detect rewards and reward-predicting stimuli and are active during the expectation of predictable food and liquid rewards. These neurons code the reward information according to basic terms of various behavioural theories that seek to explain reward-directed learning, approach behaviour and decision-making. The involved brain structures include groups of dopamine neurons, the striatum including the nucleus accumbens, the orbitofrontal cortex and the amygdala. The reward information is fed to brain structures involved in decision-making and organisation of behaviour, such as the dorsolateral prefrontal cortex and possibly the parietal cortex. The neural coding of basic reward terms derived from formal theories puts the neurophysiological investigation of reward mechanisms on firm conceptual grounds and provides neural correlates for the function of rewards in learning, approach behaviour and decision-making.

The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes.

PubMed

Roper, Ian P E; Besley, Nicholas A

2016-03-21

The simulation of X-ray emission spectra of transition metal complexes with time-dependent density functional theory (TDDFT) is investigated. X-ray emission spectra can be computed within TDDFT in conjunction with the Tamm-Dancoff approximation by using a reference determinant with a vacancy in the relevant core orbital, and these calculations can be performed using the frozen orbital approximation or with the relaxation of the orbitals of the intermediate core-ionised state included. Both standard exchange-correlation functionals and functionals specifically designed for X-ray emission spectroscopy are studied, and it is shown that the computed spectral band profiles are sensitive to the exchange-correlation functional used. The computed intensities of the spectral bands can be rationalised by considering the metal p orbital character of the valence molecular orbitals. To compute X-ray emission spectra with the correct energy scale allowing a direct comparison with experiment requires the relaxation of the core-ionised state to be included and the use of specifically designed functionals with increased amounts of Hartree-Fock exchange in conjunction with high quality basis sets. A range-corrected functional with increased Hartree-Fock exchange in the short range provides transition energies close to experiment and spectral band profiles that have a similar accuracy to those from standard functionals.

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.

First-principles calculation of intrinsic defect chemistry and self-doping in PbTe

DOE PAGES

Goyal, Anuj; Gorai, Prashun; Toberer, Eric S.; ...

2017-11-10

Semiconductor dopability is inherently limited by intrinsic defect chemistry. In many thermoelectric materials, narrow band gaps due to strong spin-orbit interactions make accurate atomic level predictions of intrinsic defect chemistry and self-doping computationally challenging. For this study, we use different levels of theory to model point defects in PbTe, and compare and contrast the results against each other and a large body of experimental data. We find that to accurately reproduce the intrinsic defect chemistry and known self-doping behavior of PbTe, it is essential to (a) go beyond the semi-local GGA approximation to density functional theory, (b) include spin-orbit coupling,more » and (c) utilize many-body GW theory to describe the positions of individual band edges. The hybrid HSE functional with spin-orbit coupling included, in combination with the band edge shifts from G0W0 is the only approach that accurately captures both the intrinsic conductivity type of PbTe as function of synthesis conditions as well as the measured charge carrier concentrations, without the need for experimental inputs. Our results reaffirm the critical role of the position of individual band edges in defect calculations, and demonstrate that dopability can be accurately predicted in such challenging narrow band gap materials.« less

First-principles calculation of intrinsic defect chemistry and self-doping in PbTe

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

Goyal, Anuj; Gorai, Prashun; Toberer, Eric S.

Semiconductor dopability is inherently limited by intrinsic defect chemistry. In many thermoelectric materials, narrow band gaps due to strong spin-orbit interactions make accurate atomic level predictions of intrinsic defect chemistry and self-doping computationally challenging. For this study, we use different levels of theory to model point defects in PbTe, and compare and contrast the results against each other and a large body of experimental data. We find that to accurately reproduce the intrinsic defect chemistry and known self-doping behavior of PbTe, it is essential to (a) go beyond the semi-local GGA approximation to density functional theory, (b) include spin-orbit coupling,more » and (c) utilize many-body GW theory to describe the positions of individual band edges. The hybrid HSE functional with spin-orbit coupling included, in combination with the band edge shifts from G0W0 is the only approach that accurately captures both the intrinsic conductivity type of PbTe as function of synthesis conditions as well as the measured charge carrier concentrations, without the need for experimental inputs. Our results reaffirm the critical role of the position of individual band edges in defect calculations, and demonstrate that dopability can be accurately predicted in such challenging narrow band gap materials.« less

First-principles calculation of intrinsic defect chemistry and self-doping in PbTe

NASA Astrophysics Data System (ADS)

Goyal, Anuj; Gorai, Prashun; Toberer, Eric S.; Stevanović, Vladan

2017-10-01

Semiconductor dopability is inherently limited by intrinsic defect chemistry. In many thermoelectric materials, narrow band gaps due to strong spin-orbit interactions make accurate atomic level predictions of intrinsic defect chemistry and self-doping computationally challenging. Here we use different levels of theory to model point defects in PbTe, and compare and contrast the results against each other and a large body of experimental data. We find that to accurately reproduce the intrinsic defect chemistry and known self-doping behavior of PbTe, it is essential to (a) go beyond the semi-local GGA approximation to density functional theory, (b) include spin-orbit coupling, and (c) utilize many-body GW theory to describe the positions of individual band edges. The hybrid HSE functional with spin-orbit coupling included, in combination with the band edge shifts from G0W0 is the only approach that accurately captures both the intrinsic conductivity type of PbTe as function of synthesis conditions as well as the measured charge carrier concentrations, without the need for experimental inputs. Our results reaffirm the critical role of the position of individual band edges in defect calculations, and demonstrate that dopability can be accurately predicted in such challenging narrow band gap materials.

Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries.

PubMed

Brorsen, Kurt R; Yang, Yang; Hammes-Schiffer, Sharon

2017-08-03

Nuclear quantum effects such as zero point energy play a critical role in computational chemistry and often are included as energetic corrections following geometry optimizations. The nuclear-electronic orbital (NEO) multicomponent density functional theory (DFT) method treats select nuclei, typically protons, quantum mechanically on the same level as the electrons. Electron-proton correlation is highly significant, and inadequate treatments lead to highly overlocalized nuclear densities. A recently developed electron-proton correlation functional, epc17, has been shown to provide accurate nuclear densities for molecular systems. Herein, the NEO-DFT/epc17 method is used to compute the proton affinities for a set of molecules and to examine the role of nuclear quantum effects on the equilibrium geometry of FHF - . The agreement of the computed results with experimental and benchmark values demonstrates the promise of this approach for including nuclear quantum effects in calculations of proton affinities, pK a 's, optimized geometries, and reaction paths.

ACIRF user's guide: Theory and examples

NASA Astrophysics Data System (ADS)

Dana, Roger A.

1989-12-01

Design and evaluation of radio frequency systems that must operate through ionospheric disturbances resulting from high altitude nuclear detonations requires an accurate channel model. This model must include the effects of high gain antennas that may be used to receive the signals. Such a model can then be used to construct realizations of the received signal for use in digital simulations of trans-ionospheric links or for use in hardware channel simulators. The FORTRAN channel model ACIRF (Antenna Channel Impulse Response Function) generates random realizations of the impulse response function at the outputs of multiple antennas. This user's guide describes the FORTRAN program ACIRF (version 2.0) that generates realizations of channel impulse response functions at the outputs of multiple antennas with arbitrary beamwidths, pointing angles, and relatives positions. This channel model is valid under strong scattering conditions when Rayleigh fading statistics apply. Both frozen-in and turbulent models for the temporal fluctuations are included in this version of ACIRF. The theory of the channel model is described and several examples are given.

Charge Transport Properties of Durene Crystals from First-Principles.

PubMed

Motta, Carlo; Sanvito, Stefano

2014-10-14

We establish a rigorous computational scheme for constructing an effective Hamiltonian to be used for the determination of the charge carrier mobility of pure organic crystals at finite temperature, which accounts for van der Waals interactions, and it includes vibrational contributions from the entire phonon spectrum of the crystal. Such an approach is based on the ab initio framework provided by density functional theory and the construction of a tight-binding effective model via Wannier transformation. The final Hamiltonian includes coupling of the electrons to the crystals phonons, which are also calculated from density functional theory. We apply this methodology to the case of durene, a small π-conjugated molecule, which forms a high-mobility herringbone-stacked crystal. We show that accounting correctly for dispersive forces is fundamental for obtaining a high-quality phonon spectrum, in agreement with experiments. Then, the mobility as a function of temperature is calculated along different crystallographic directions and the phonons most responsible for the scattering are identified.

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.

Ab initio, density functional theory, and continuum solvation model prediction of the product ratio in the S(N)2 reaction of NO2(-) with CH3CH2Cl and CH3CH2Br in DMSO solution.

PubMed

Westphal, Eduard; Pliego, Josefredo R

2007-10-11

The reaction pathways for the interaction of the nitrite ion with ethyl chloride and ethyl bromide in DMSO solution were investigated at the ab initio level of theory, and the solvent effect was included through the polarizable continuum model. The performance of BLYP, GLYP, XLYP, OLYP, PBE0, B3PW91, B3LYP, and X3LYP density functionals has been tested. For the ethyl bromide case, our best ab initio calculations at the CCSD(T)/aug-cc-pVTZ level predicts product ratio of 73% and 27% for nitroethane and ethyl nitrite, respectively, which can be compared with the experimental values of 67% and 33%. This translates to an error in the relative DeltaG* of only 0.17 kcal mol(-1). No functional is accurate (deviation <0.5 kcal mol(-1)) for predicting relative DeltaG*. The hybrid X3LYP functional presents the best performance with deviation 0.82 kcal mol(-1). The present problem should be included in the test set used for the evaluation of new functionals.

Density functional study of molecular interactions in secondary structures of proteins.

PubMed

Takano, Yu; Kusaka, Ayumi; Nakamura, Haruki

2016-01-01

Proteins play diverse and vital roles in biology, which are dominated by their three-dimensional structures. The three-dimensional structure of a protein determines its functions and chemical properties. Protein secondary structures, including α-helices and β-sheets, are key components of the protein architecture. Molecular interactions, in particular hydrogen bonds, play significant roles in the formation of protein secondary structures. Precise and quantitative estimations of these interactions are required to understand the principles underlying the formation of three-dimensional protein structures. In the present study, we have investigated the molecular interactions in α-helices and β-sheets, using ab initio wave function-based methods, the Hartree-Fock method (HF) and the second-order Møller-Plesset perturbation theory (MP2), density functional theory, and molecular mechanics. The characteristic interactions essential for forming the secondary structures are discussed quantitatively.

From conflict management to reward-based decision making: actors and critics in primate medial frontal cortex.

PubMed

Silvetti, Massimo; Alexander, William; Verguts, Tom; Brown, Joshua W

2014-10-01

The role of the medial prefrontal cortex (mPFC) and especially the anterior cingulate cortex has been the subject of intense debate for the last decade. A number of theories have been proposed to account for its function. Broadly speaking, some emphasize cognitive control, whereas others emphasize value processing; specific theories concern reward processing, conflict detection, error monitoring, and volatility detection, among others. Here we survey and evaluate them relative to experimental results from neurophysiological, anatomical, and cognitive studies. We argue for a new conceptualization of mPFC, arising from recent computational modeling work. Based on reinforcement learning theory, these new models propose that mPFC is an Actor-Critic system. This system is aimed to predict future events including rewards, to evaluate errors in those predictions, and finally, to implement optimal skeletal-motor and visceromotor commands to obtain reward. This framework provides a comprehensive account of mPFC function, accounting for and predicting empirical results across different levels of analysis, including monkey neurophysiology, human ERP, human neuroimaging, and human behavior. Copyright © 2013 Elsevier Ltd. All rights reserved.

Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory

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

Bao, Junwei Lucas; Zheng, Jingjing; Truhlar, Donald G.

Here, pressure-dependent reactions are ubiquitous in combustion and atmospheric chemistry. We employ a new calibration procedure for quantum Rice–Ramsperger–Kassel (QRRK) unimolecular rate theory within a chemical activation mechanism to calculate the pressure-falloff effect of a radical association with an aromatic ring. The new theoretical framework is applied to the reaction of H with toluene, which is a prototypical reaction in the combustion chemistry of aromatic hydrocarbons present in most fuels. Both the hydrogen abstraction reactions and the hydrogen addition reactions are calculated. Our system-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition statemore » theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit. The new method avoids the need for the usual empirical estimations of the QRRK parameters, and it eliminates the need for variational transition state theory calculations as a function of energy, although in this first application we do validate the falloff curves by comparing SS-QRRK results without tunneling to multistructural microcanonical variational transition state theory (MS-μVT) rate constants without tunneling. At low temperatures, the two approaches agree well with each other, but at high temperatures, SS-QRRK tends to overestimate falloff slightly. We also show that the variational effect is important in computing the energy-resolved rate constants. Multiple-structure anharmonicity, torsional–potential anharmonicity, and high-frequency-mode vibrational anharmonicity are all included in the rate computations, and torsional anharmonicity effects on the density of states are investigated. Branching fractions, which are both temperature- and pressure-dependent (and for which only limited data is available from experiment), are predicted as a function of pressure.« less

Theory of Mind in Bipolar Disorder, with Comparison to the Impairments Observed in Schizophrenia

PubMed Central

Mitchell, Rachel L. C.; Young, Allan H.

2016-01-01

Our ability to make sense of information on the potential intentions and dispositions of others is of paramount importance for understanding their communicative intent, and for judging what an appropriate reaction might be. Thus, anything that impinges on this ability has the potential to cause significant social impairment, and compromise an individual’s level of functioning. Both bipolar disorder and schizophrenia are known to feature theory of mind impairment. We conducted a theoretical review to determine the extent and types of theory of mind impairment in bipolar disorder, and evaluate their relationship to medication and symptoms. We also considered possible mediatory mechanisms, and set out to discover what else could be learnt about the impairment in bipolar disorder by comparison to the profile of impairment in schizophrenia. The literature established that in bipolar disorder (i) some form of theory of mind impairment has been observed in all mood states, including euthymia, (ii) the form of theory of mind assessed and task used to make the assessment influence the impairment observed, and (iii) there might be some relationship to cognitive impairment, although a relationship to standard clinical variables was harder to establish. What also became clear in the literature on bipolar disorder itself was the possible relationship of theory of mind impairment to history of psychotic symptoms. Direct comparative studies, including patients with schizophrenia, were thus examined, and provided several important directions for future research on the bases of impairment in bipolar disorder. Particularly prominent was the issue of whether theory of mind impairment could be considered a candidate endophenotype for the psychoses, although current evidence suggests that this may be premature. The differences in impairment across schizophrenia and bipolar disorder may, however, have genuine differential effects on social functioning and the likely success of remediation. PMID:26834648

Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory

DOE PAGES

Bao, Junwei Lucas; Zheng, Jingjing; Truhlar, Donald G.

2016-02-03

Here, pressure-dependent reactions are ubiquitous in combustion and atmospheric chemistry. We employ a new calibration procedure for quantum Rice–Ramsperger–Kassel (QRRK) unimolecular rate theory within a chemical activation mechanism to calculate the pressure-falloff effect of a radical association with an aromatic ring. The new theoretical framework is applied to the reaction of H with toluene, which is a prototypical reaction in the combustion chemistry of aromatic hydrocarbons present in most fuels. Both the hydrogen abstraction reactions and the hydrogen addition reactions are calculated. Our system-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition statemore » theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit. The new method avoids the need for the usual empirical estimations of the QRRK parameters, and it eliminates the need for variational transition state theory calculations as a function of energy, although in this first application we do validate the falloff curves by comparing SS-QRRK results without tunneling to multistructural microcanonical variational transition state theory (MS-μVT) rate constants without tunneling. At low temperatures, the two approaches agree well with each other, but at high temperatures, SS-QRRK tends to overestimate falloff slightly. We also show that the variational effect is important in computing the energy-resolved rate constants. Multiple-structure anharmonicity, torsional–potential anharmonicity, and high-frequency-mode vibrational anharmonicity are all included in the rate computations, and torsional anharmonicity effects on the density of states are investigated. Branching fractions, which are both temperature- and pressure-dependent (and for which only limited data is available from experiment), are predicted as a function of pressure.« less

Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory.

PubMed

Bao, Junwei Lucas; Zheng, Jingjing; Truhlar, Donald G

2016-03-02

Pressure-dependent reactions are ubiquitous in combustion and atmospheric chemistry. We employ a new calibration procedure for quantum Rice-Ramsperger-Kassel (QRRK) unimolecular rate theory within a chemical activation mechanism to calculate the pressure-falloff effect of a radical association with an aromatic ring. The new theoretical framework is applied to the reaction of H with toluene, which is a prototypical reaction in the combustion chemistry of aromatic hydrocarbons present in most fuels. Both the hydrogen abstraction reactions and the hydrogen addition reactions are calculated. Our system-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition state theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit. The new method avoids the need for the usual empirical estimations of the QRRK parameters, and it eliminates the need for variational transition state theory calculations as a function of energy, although in this first application we do validate the falloff curves by comparing SS-QRRK results without tunneling to multistructural microcanonical variational transition state theory (MS-μVT) rate constants without tunneling. At low temperatures, the two approaches agree well with each other, but at high temperatures, SS-QRRK tends to overestimate falloff slightly. We also show that the variational effect is important in computing the energy-resolved rate constants. Multiple-structure anharmonicity, torsional-potential anharmonicity, and high-frequency-mode vibrational anharmonicity are all included in the rate computations, and torsional anharmonicity effects on the density of states are investigated. Branching fractions, which are both temperature- and pressure-dependent (and for which only limited data is available from experiment), are predicted as a function of pressure.

Theory of Mind in Bipolar Disorder, with Comparison to the Impairments Observed in Schizophrenia.

PubMed

Mitchell, Rachel L C; Young, Allan H

2015-01-01

Our ability to make sense of information on the potential intentions and dispositions of others is of paramount importance for understanding their communicative intent, and for judging what an appropriate reaction might be. Thus, anything that impinges on this ability has the potential to cause significant social impairment, and compromise an individual's level of functioning. Both bipolar disorder and schizophrenia are known to feature theory of mind impairment. We conducted a theoretical review to determine the extent and types of theory of mind impairment in bipolar disorder, and evaluate their relationship to medication and symptoms. We also considered possible mediatory mechanisms, and set out to discover what else could be learnt about the impairment in bipolar disorder by comparison to the profile of impairment in schizophrenia. The literature established that in bipolar disorder (i) some form of theory of mind impairment has been observed in all mood states, including euthymia, (ii) the form of theory of mind assessed and task used to make the assessment influence the impairment observed, and (iii) there might be some relationship to cognitive impairment, although a relationship to standard clinical variables was harder to establish. What also became clear in the literature on bipolar disorder itself was the possible relationship of theory of mind impairment to history of psychotic symptoms. Direct comparative studies, including patients with schizophrenia, were thus examined, and provided several important directions for future research on the bases of impairment in bipolar disorder. Particularly prominent was the issue of whether theory of mind impairment could be considered a candidate endophenotype for the psychoses, although current evidence suggests that this may be premature. The differences in impairment across schizophrenia and bipolar disorder may, however, have genuine differential effects on social functioning and the likely success of remediation.

Optimism and Cardiovascular Function in Children with Congenital Heart Disease

DTIC Science & Technology

2010-02-17

their theories. For example, Sigmund Freud (1856-1939) included references to both optimism and pessimism in his theory of human nature and...optimistic side of human nature and the drive towards death represents the pessimistic aspect of human nature ( Freud , 1927/1961, p. 8). The...W. (1977). Longitudinal physique changes among healthy white veterans at Boston. Human Biology, 49, 541-558. Freud , S. (1927/1961). Civilization

Leadership, Leaders, and Leading (Part One).

ERIC Educational Resources Information Center

Dean, Peter J.

2002-01-01

Presents an historical overview of the leadership literature. Highlights include "great man" theories; studies of leaders' traits; studies of leaders' behavioral style; studies of leadership functions; and studies of the situational aspects of leadership. (LRW)

Dopamine and extinction: A convergence of theory with fear and reward circuitry

PubMed Central

Abraham, Antony D.; Neve, Kim A.; Lattal, K. Matthew

2014-01-01

Research on dopamine lies at the intersection of sophisticated theoretical and neurobiological approaches to learning and memory. Dopamine has been shown to be critical for many processes that drive learning and memory, including motivation, prediction error, incentive salience, memory consolidation, and response output. Theories of dopamine’s function in these processes have, for the most part, been developed from behavioral approaches that examine learning mechanisms in reward-related tasks. A parallel and growing literature indicates that dopamine is involved in fear conditioning and extinction. These studies are consistent with long-standing ideas about appetitive-aversive interactions in learning theory and they speak to the general nature of cellular and molecular processes that underlie behavior. We review the behavioral and neurobiological literature showing a role for dopamine in fear conditioning and extinction. At a cellular level, we review dopamine signaling and receptor pharmacology, cellular and molecular events that follow dopamine receptor activation, and brain systems in which dopamine functions. At a behavioral level, we describe theories of learning and dopamine function that could describe the fundamental rules underlying how dopamine modulates different aspects of learning and memory processes. PMID:24269353

A prototype of behavior selection mechanism based on emotion

NASA Astrophysics Data System (ADS)

Zhang, Guofeng; Li, Zushu

2007-12-01

In bionic methodology rather than in design methodology more familiar with, summarizing the psychological researches of emotion, we propose the biologic mechanism of emotion, emotion selection role in creature evolution and a anima framework including emotion similar to the classical control structure; and consulting Prospect Theory, build an Emotion Characteristic Functions(ECF) that computer emotion; two more emotion theories are added to them that higher emotion is preferred and middle emotion makes brain run more efficiently, emotional behavior mechanism comes into being. A simulation of proposed mechanism are designed and carried out on Alife Swarm software platform. In this simulation, a virtual grassland ecosystem is achieved where there are two kinds of artificial animals: herbivore and preyer. These artificial animals execute four types of behavior: wandering, escaping, finding food, finding sex partner in their lives. According the theories of animal ethnology, escaping from preyer is prior to other behaviors for its existence, finding food is secondly important behavior, rating is third one and wandering is last behavior. In keeping this behavior order, based on our behavior characteristic function theory, the specific functions of emotion computing are built of artificial autonomous animals. The result of simulation confirms the behavior selection mechanism.

Dopamine and extinction: a convergence of theory with fear and reward circuitry.

PubMed

Abraham, Antony D; Neve, Kim A; Lattal, K Matthew

2014-02-01

Research on dopamine lies at the intersection of sophisticated theoretical and neurobiological approaches to learning and memory. Dopamine has been shown to be critical for many processes that drive learning and memory, including motivation, prediction error, incentive salience, memory consolidation, and response output. Theories of dopamine's function in these processes have, for the most part, been developed from behavioral approaches that examine learning mechanisms in reward-related tasks. A parallel and growing literature indicates that dopamine is involved in fear conditioning and extinction. These studies are consistent with long-standing ideas about appetitive-aversive interactions in learning theory and they speak to the general nature of cellular and molecular processes that underlie behavior. We review the behavioral and neurobiological literature showing a role for dopamine in fear conditioning and extinction. At a cellular level, we review dopamine signaling and receptor pharmacology, cellular and molecular events that follow dopamine receptor activation, and brain systems in which dopamine functions. At a behavioral level, we describe theories of learning and dopamine function that could describe the fundamental rules underlying how dopamine modulates different aspects of learning and memory processes. Copyright © 2013 Elsevier Inc. All rights reserved.

Application of dynamical systems theory to the high angle of attack dynamics of the F-14

NASA Technical Reports Server (NTRS)

Jahnke, Craig C.; Culick, Fred E. C.

1990-01-01

Dynamical systems theory has been used to study the nonlinear dynamics of the F-14. An eight degree of freedom model that does not include the control system present in operational F-14s has been analyzed. The aerodynamic model, supplied by NASA, includes nonlinearities as functions of the angles of attack and sideslip, the rotation rate, and the elevator deflection. A continuation method has been used to calculate the steady states of the F-14 as continuous functions of the control surface deflections. Bifurcations of these steady states have been used to predict the onset of wing rock, spiral divergence, and jump phenomena which cause the aircraft to enter a spin. A simple feedback control system was designed to eliminate the wing rock and spiral divergence instabilities. The predictions were verified with numerical simulations.

The Gaussian streaming model and convolution Lagrangian effective field theory

DOE PAGES

Vlah, Zvonimir; Castorina, Emanuele; White, Martin

2016-12-05

We update the ingredients of the Gaussian streaming model (GSM) for the redshift-space clustering of biased tracers using the techniques of Lagrangian perturbation theory, effective field theory (EFT) and a generalized Lagrangian bias expansion. After relating the GSM to the cumulant expansion, we present new results for the real-space correlation function, mean pairwise velocity and pairwise velocity dispersion including counter terms from EFT and bias terms through third order in the linear density, its leading derivatives and its shear up to second order. We discuss the connection to the Gaussian peaks formalism. We compare the ingredients of the GSM tomore » a suite of large N-body simulations, and show the performance of the theory on the low order multipoles of the redshift-space correlation function and power spectrum. We highlight the importance of a general biasing scheme, which we find to be as important as higher-order corrections due to non-linear evolution for the halos we consider on the scales of interest to us.« less

Modeling micelle formation and interfacial properties with iSAFT classical density functional theory

NASA Astrophysics Data System (ADS)

Wang, Le; Haghmoradi, Amin; Liu, Jinlu; Xi, Shun; Hirasaki, George J.; Miller, Clarence A.; Chapman, Walter G.

2017-03-01

Surfactants reduce the interfacial tension between phases, making them an important additive in a number of industrial and commercial applications from enhanced oil recovery to personal care products (e.g., shampoo and detergents). To help obtain a better understanding of the dependence of surfactant properties on molecular structure, a classical density functional theory, also known as interfacial statistical associating fluid theory, has been applied to study the effects of surfactant architecture on micelle formation and interfacial properties for model nonionic surfactant/water/oil systems. In this approach, hydrogen bonding is explicitly included. To minimize the free energy, the system minimizes interactions between hydrophobic components and hydrophilic components with water molecules hydrating the surfactant head group. The theory predicts micellar structure, effects of surfactant architecture on critical micelle concentration, aggregation number, and interfacial tension isotherm of surfactant/water systems in qualitative agreement with experimental data. Furthermore, this model is applied to study swollen micelles and reverse swollen micelles that are necessary to understand the formation of a middle-phase microemulsion.

The Gaussian streaming model and convolution Lagrangian effective field theory

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

Vlah, Zvonimir; Castorina, Emanuele; White, Martin, E-mail: zvlah@stanford.edu, E-mail: ecastorina@berkeley.edu, E-mail: mwhite@berkeley.edu

We update the ingredients of the Gaussian streaming model (GSM) for the redshift-space clustering of biased tracers using the techniques of Lagrangian perturbation theory, effective field theory (EFT) and a generalized Lagrangian bias expansion. After relating the GSM to the cumulant expansion, we present new results for the real-space correlation function, mean pairwise velocity and pairwise velocity dispersion including counter terms from EFT and bias terms through third order in the linear density, its leading derivatives and its shear up to second order. We discuss the connection to the Gaussian peaks formalism. We compare the ingredients of the GSM tomore » a suite of large N-body simulations, and show the performance of the theory on the low order multipoles of the redshift-space correlation function and power spectrum. We highlight the importance of a general biasing scheme, which we find to be as important as higher-order corrections due to non-linear evolution for the halos we consider on the scales of interest to us.« less

Adapting SAFT-γ perturbation theory to site-based molecular dynamics simulation. II. Confined fluids and vapor-liquid interfaces

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

Ghobadi, Ahmadreza F.; Elliott, J. Richard, E-mail: elliot1@uakron.edu

2014-07-14

In this work, a new classical density functional theory is developed for group-contribution equations of state (EOS). Details of implementation are demonstrated for the recently-developed SAFT-γ WCA EOS and selective applications are studied for confined fluids and vapor-liquid interfaces. The acronym WCA (Weeks-Chandler-Andersen) refers to the characterization of the reference part of the third-order thermodynamic perturbation theory applied in formulating the EOS. SAFT-γ refers to the particular form of “statistical associating fluid theory” that is applied to the fused-sphere, heteronuclear, united-atom molecular models of interest. For the monomer term, the modified fundamental measure theory is extended to WCA-spheres. A newmore » chain functional is also introduced for fused and soft heteronuclear chains. The attractive interactions are taken into account by considering the structure of the fluid, thus elevating the theory beyond the mean field approximation. The fluctuations of energy are also included via a non-local third-order perturbation theory. The theory includes resolution of the density profiles of individual groups such as CH{sub 2} and CH{sub 3} and satisfies stoichiometric constraints for the density profiles. New molecular simulations are conducted to demonstrate the accuracy of each Helmholtz free energy contribution in reproducing the microstructure of inhomogeneous systems at the united-atom level of coarse graining. At each stage, comparisons are made to assess where the present theory stands relative to the current state of the art for studying inhomogeneous fluids. Overall, it is shown that the characteristic features of real molecular fluids are captured both qualitatively and quantitatively. For example, the average pore density deviates ∼2% from simulation data for attractive pentadecane in a 2-nm slit pore. Another example is the surface tension of ethane/heptane mixture, which deviates ∼1% from simulation data while the theory reproduces the excess accumulation of ethane at the interface.« less

Relationships and Betrayal among Young Women: Theoretical Perspectives on Adolescent Dating Abuse

PubMed Central

Burton, Candace W.; Halpern-Felsher, Bonnie; Rankin, Sally H.; Rehm, Roberta S.; Humphreys, Janice C.

2010-01-01

AIMS Adolescent dating abuse is not specifically described by any current nursing theory, and this paper presents discussion of some existing theories that could inform a nursing theory of adolescent dating abuse. To account for the effects of gender, this discussion is limited to young women. BACKGROUND Adolescent dating abuse is an important and understudied international issue for nursing. Theoretical frameworks can support development of nursing scholarship for such issues. No single theory yet exists within nursing to explain the experiences and health ramifications of dating abuse among young women. DATA SOURCES A summary table of theories is provided. Literature was gathered via database search and bibliographic snowballing from reference lists of relevant articles. Included literature dates from 1982 through 2010. DISCUSSION Theories of relationship formation and function are discussed, including attachment, investment, feminist and gender role conflict theories. Betrayal trauma theory is considered as a mechanism of injury following an abusive dating experience. IMPLICATIONS FOR NURSING Gender, relationship, and adolescence combine in a complex developmental moment for young women. To improve nursing care for those at risk for or in the throes of abusive relationships, it is critical to develop specific nursing approaches to understanding these relationships. CONCLUSION Existing theories related to relationship and traumatic experiences can be combined in the development of a nursing theory of adolescent dating abuse among young women. PMID:21261691

Relationships and betrayal among young women: theoretical perspectives on adolescent dating abuse.

PubMed

Burton, Candace W; Halpern-Felsher, Bonnie; Rankin, Sally H; Rehm, Roberta S; Humphreys, Janice C

2011-06-01

Adolescent dating abuse is not specifically described by any current nursing theory, and this article presents discussion of some existing theories that could inform a nursing theory of adolescent dating abuse. To account for the effects of gender, this discussion is limited to young women. Adolescent dating abuse is an important and understudied international issue for nursing. Theoretical frameworks can support development of nursing scholarship for such issues. No single theory yet exists in nursing to explain the experiences and health ramifications of dating abuse among young women. A summary table of theories is provided. Literature was gathered via database search and bibliographic snowballing from reference lists of relevant articles. Included literature dates from 1982 through 2010. Theories of relationship formation and function are discussed, including attachment, investment, feminist and gender role conflict theories. Betrayal trauma theory is considered as a mechanism of injury following an abusive dating experience. Gender, relationship and adolescence combine in a complex developmental moment for young women. To improve nursing care for those at risk for or in the throes of abusive relationships, it is critical to develop specific nursing approaches to understanding these relationships. Existing theories related to relationship and traumatic experiences can be combined in the development of a nursing theory of adolescent dating abuse among young women. © 2011 The Authors. Journal of Advanced Nursing © 2011 Blackwell Publishing Ltd.

Hard sphere perturbation theory for fluids with soft-repulsive-core potentials

NASA Astrophysics Data System (ADS)

Ben-Amotz, Dor; Stell, George

2004-03-01

The thermodynamic properties of fluids with very soft repulsive-core potentials, resembling those of some liquid metals, are predicted with unprecedented accuracy using a new first-order thermodynamic perturbation theory. This theory is an extension of Mansoori-Canfield/Rasaiah-Stell (MCRS) perturbation theory, obtained by including a configuration integral correction recently identified by Mon, who evaluated it by computer simulation. In this work we derive an analytic expression for Mon's correction in terms of the radial distribution function of the soft-core fluid, g0(r), approximated using Lado's self-consistent extension of Weeks-Chandler-Andersen (WCA) theory. Comparisons with WCA and MCRS predictions show that our new extended-MCRS theory outperforms other first-order theories when applied to fluids with very soft inverse-power potentials (n⩽6), and predicts free energies that are within 0.3kT of simulation results up to the fluid freezing point.

Léon Rosenfeld's general theory of constrained Hamiltonian dynamics

NASA Astrophysics Data System (ADS)

Salisbury, Donald

Léon Rosenfeld published in Annalen der Physik in 1930 a groundbreaking paper showing how to construct a Hamiltonian formalism for Lagrangian theories which admitted an underlying local gauge symmetry. The theory included both ``internal'' transformations such as the U(1) symmetry group of electromagnetism, and ``external'' symmetries typified by Einstein's general theory of relativity. His comprehensive analysis predated by two decades the formalism known as the Dirac-Bergmann approach, and I will present evidence that each of these giants were to some extent influenced by Rosenfeld's theory. Of particular significance is Rosenfeld's incorporation of arbitrary functions into the phase space generator of temporal evolution, and his construction of the phase space generator of symmetry transformations. The existing Hamiltonian formalisms have of course played a central role both in the demonstration of the renormalizability of Yang-Mills theories and current efforts in constructing a quantum theory of gravity.

Strings from massive higher spins: the asymptotic uniqueness of the Veneziano amplitude

NASA Astrophysics Data System (ADS)

Caron-Huot, Simon; Komargodski, Zohar; Sever, Amit; Zhiboedov, Alexander

2017-10-01

We consider weakly coupled theories of massive higher-spin particles. This class of models includes, for instance, tree-level String Theory and Large-N Yang-Mills theory. The S-matrix in such theories is a meromorphic function obeying unitarity and crossing symmetry. We discuss the (unphysical) regime s, t ≫ 1, in which we expect the amplitude to be universal and exponentially large. We develop methods to study this regime and show that the amplitude necessarily coincides with the Veneziano amplitude there. In particular, this implies that the leading Regge trajectory, j( t), is asymptotically linear in Yang-Mills theory. Further, our analysis shows that any such theory of higherspin particles has stringy excitations and infinitely many asymptotically parallel subleading trajectories. More generally, we argue that, under some assumptions, any theory with at least one higher-spin particle must have strings.

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.

Combining Nuclear Magnetic Resonance Spectroscopy and Density Functional Theory Calculations to Characterize Carvedilol Polymorphs.

PubMed

Rezende, Carlos A; San Gil, Rosane A S; Borré, Leandro B; Pires, José Ricardo; Vaiss, Viviane S; Resende, Jackson A L C; Leitão, Alexandre A; De Alencastro, Ricardo B; Leal, Katia Z

2016-09-01

The experiments of carvedilol form II, form III, and hydrate by (13)C and (15)N cross-polarization magic-angle spinning (CP MAS) are reported. The GIPAW (gauge-including projector-augmented wave) method from DFT (density functional theory) calculations was used to simulate (13)C and (15)N chemical shifts. A very good agreement was found for the comparison between the global results of experimental and calculated nuclear magnetic resonance (NMR) chemical shifts for carvedilol polymorphs. This work aims a comprehensive understanding of carvedilol crystalline forms employing solution and solid-state NMR as well as DFT calculations. Copyright © 2016. Published by Elsevier Inc.

A test of the AdS/CFT duality on the Coulomb branch

NASA Astrophysics Data System (ADS)

Costa, M. S.

2000-06-01

We consider the /N=4 /SU(N) Super Yang Mills theory on the Coulomb branch with gauge symmetry broken to S(U(N1)×U(N2)). By integrating the W particles, the effective action near the IR SU(Ni) conformal fixed points is seen to be a deformation of the Super Yang Mills theory by a non-renormalized, irrelevant, dimension 8 operator. The correction to the two-point function of the dilaton field dual operator near the IR is related to a three-point function of chiral primary operators at the conformal fixed points and agrees with the classical gravity prediction, including the numerical factor.

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.

Kinetic theory of coupled oscillators.

PubMed

Hildebrand, Eric J; Buice, Michael A; Chow, Carson C

2007-02-02

We present an approach for the description of fluctuations that are due to finite system size induced correlations in the Kuramoto model of coupled oscillators. We construct a hierarchy for the moments of the density of oscillators that is analogous to the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy in the kinetic theory of plasmas and gases. To calculate the lowest order system size effect, we truncate this hierarchy at second order and solve the resulting closed equations for the two-oscillator correlation function around the incoherent state. We use this correlation function to compute the fluctuations of the order parameter, including the effect of transients, and compare this computation with numerical simulations.

Linear response theory for annealing of radiation damage in semiconductor devices

NASA Technical Reports Server (NTRS)

Litovchenko, Vitaly

1988-01-01

A theoretical study of the radiation/annealing response of MOS ICs is described. Although many experiments have been performed in this field, no comprehensive theory dealing with radiation/annealing response has been proposed. Many attempts have been made to apply linear response theory, but no theoretical foundation has been presented. The linear response theory outlined here is capable of describing a broad area of radiation/annealing response phenomena in MOS ICs, in particular, both simultaneous irradiation and annealing, as well as short- and long-term annealing, including the case when annealing is nearing completion. For the first time, a simple procedure is devised to determine the response function from experimental radiation/annealing data. In addition, this procedure enables us to study the effect of variable temperature and dose rate, effects which are of interest in spaceflight. In the past, the shift in threshold potential due to radiation/annealing has usually been assumed to depend on one variable: the time lapse between an impulse dose and the time of observation. While such a suggestion of uniformity in time is certainly true for a broad range of radiation annealing phenomena, it may not hold for some ranges of the variables of interest (temperature, dose rate, etc.). A response function is projected which is dependent on two variables: the time of observation and the time of the impulse dose. This dependence on two variables allows us to extend the theory to the treatment of a variable dose rate. Finally, the linear theory is generalized to the case in which the response is nonlinear with impulse dose, but is proportional to some impulse function of dose. A method to determine both the impulse and response functions is presented.

A generalized functional response for predators that switch between multiple prey species.

PubMed

van Leeuwen, E; Brännström, Å; Jansen, V A A; Dieckmann, U; Rossberg, A G

2013-07-07

We develop a theory for the food intake of a predator that can switch between multiple prey species. The theory addresses empirical observations of prey switching and is based on the behavioural assumption that a predator tends to continue feeding on prey that are similar to the prey it has consumed last, in terms of, e.g., their morphology, defences, location, habitat choice, or behaviour. From a predator's dietary history and the assumed similarity relationship among prey species, we derive a general closed-form multi-species functional response for describing predators switching between multiple prey species. Our theory includes the Holling type II functional response as a special case and makes consistent predictions when populations of equivalent prey are aggregated or split. An analysis of the derived functional response enables us to highlight the following five main findings. (1) Prey switching leads to an approximate power-law relationship between ratios of prey abundance and prey intake, consistent with experimental data. (2) In agreement with empirical observations, the theory predicts an upper limit of 2 for the exponent of such power laws. (3) Our theory predicts deviations from power-law switching at very low and very high prey-abundance ratios. (4) The theory can predict the diet composition of a predator feeding on multiple prey species from diet observations for predators feeding only on pairs of prey species. (5) Predators foraging on more prey species will show less pronounced prey switching than predators foraging on fewer prey species, thus providing a natural explanation for the known difficulties of observing prey switching in the field. Copyright © 2013 Elsevier Ltd. All rights reserved.

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.

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.

Impulse and constraint: perspectives from personality psychology, convergence with theory in other areas, and potential for integration.

PubMed

Carver, Charles S

2005-01-01

A behavioral dimension of impulse versus constraint has long been observed by personality psychologists. This article begins by reviewing processes underlying this dimension from the perspectives of several personality theories. Some cases of constraint reflect inhibition due to anxiety, but some theories suggest other roots for constraint. Theories from developmental psychology accommodate both possibilities by positing 2 sorts of control over action. These modes of influence strongly resemble those predicated in some personality theories and also 2 modes of function that are asserted by some cognitive and social psychological theories. Several further literatures are considered, to which 2-mode models seem to contribute meaningfully. The article closes by addressing questions raised by these ideas, including whether the issue of impulse versus constraint applies to avoidance as well as to approach.

Optoelectronics and defect levels in hydroxyapatite by first-principles.

PubMed

Avakyan, Leon A; Paramonova, Ekaterina V; Coutinho, José; Öberg, Sven; Bystrov, Vladimir S; Bugaev, Lusegen A

2018-04-21

Hydroxyapatite (HAp) is an important component of mammal bones and teeth, being widely used in prosthetic implants. Despite the importance of HAp in medicine, several promising applications involving this material (e.g., in photo-catalysis) depend on how well we understand its fundamental properties. Among the ones that are either unknown or not known accurately, we have the electronic band structure and all that relates to it, including the bandgap width. We employ state-of-the-art methodologies, including density hybrid-functional theory and many-body perturbation theory within the dynamically screened single-particle Green's function approximation, to look at the optoelectronic properties of HAp. These methods are also applied to the calculation of defect levels. We find that the use of a mix of (semi-)local and exact exchange in the exchange-correlation functional brings a drastic improvement to the band structure. Important side effects include improvements in the description of dielectric and optical properties not only involving conduction band (excited) states but also the valence. We find that the highly dispersive conduction band bottom of HAp originates from anti-bonding σ* states along the ⋯OH-OH-⋯ infinite chain, suggesting the formation of a conductive 1D-ice phase. The choice of the exchange-correlation treatment to the calculation of defect levels was also investigated by using the OH-vacancy as a testing model. We find that donor and acceptor transitions obtained within semi-local density functional theory (DFT) differ from those of hybrid-DFT by almost 2 eV. Such a large discrepancy emphasizes the importance of using a high-quality description of the electron-electron interactions in the calculation of electronic and optical transitions of defects in HAp.

Optoelectronics and defect levels in hydroxyapatite by first-principles

NASA Astrophysics Data System (ADS)

Avakyan, Leon A.; Paramonova, Ekaterina V.; Coutinho, José; Öberg, Sven; Bystrov, Vladimir S.; Bugaev, Lusegen A.

2018-04-01

Hydroxyapatite (HAp) is an important component of mammal bones and teeth, being widely used in prosthetic implants. Despite the importance of HAp in medicine, several promising applications involving this material (e.g., in photo-catalysis) depend on how well we understand its fundamental properties. Among the ones that are either unknown or not known accurately, we have the electronic band structure and all that relates to it, including the bandgap width. We employ state-of-the-art methodologies, including density hybrid-functional theory and many-body perturbation theory within the dynamically screened single-particle Green's function approximation, to look at the optoelectronic properties of HAp. These methods are also applied to the calculation of defect levels. We find that the use of a mix of (semi-)local and exact exchange in the exchange-correlation functional brings a drastic improvement to the band structure. Important side effects include improvements in the description of dielectric and optical properties not only involving conduction band (excited) states but also the valence. We find that the highly dispersive conduction band bottom of HAp originates from anti-bonding σ* states along the ⋯OH-OH-⋯ infinite chain, suggesting the formation of a conductive 1D-ice phase. The choice of the exchange-correlation treatment to the calculation of defect levels was also investigated by using the OH-vacancy as a testing model. We find that donor and acceptor transitions obtained within semi-local density functional theory (DFT) differ from those of hybrid-DFT by almost 2 eV. Such a large discrepancy emphasizes the importance of using a high-quality description of the electron-electron interactions in the calculation of electronic and optical transitions of defects in HAp.

[Comments on the definition of "acupuncture science"].

PubMed

Wang, Fan

2017-12-12

The experts in China believe that the substance of "dry needling" is in the category of acupuncture therapy for the treatment by needle inserting the human body. But, its recognition has not been implied from the definition of "acupuncture science". Since 1970 s, the different definitions of it are closely related to TCM theories, due to which, it has been limited. This flaw restricts the development of acupuncture theory, narrows the connotation of acupuncture science and goes against the communication of traditional Chinese acupuncture theory. No matter regarding the theory or technique, the acupuncture therapy nowadays changes greatly in its connotation. Rather than guided by TCM theories, acupuncture therapy mainly includes the nerve trunk stimulation theory, the cerebral function orientation therapy, biological holographic therapy, fascia stimulation therapy and trigger therapy, etc. Expect that the medical devices used in these therapies are same as the traditional acupuncture, these methods cannot be regarded in the category of acupuncture science when the current definition of it is considered. Hence, the writer is trying to define "acupuncture science" as: acupuncture science refers to the science for the methodology and mechanism of therapeutic devices, e.g. acupuncture therapy and moxibustion therapy, for the prevention and treatment of disease by stimulating the body, and its theory includes but not limits in traditional Chinese medical theory.

Many-body theory of electrical, thermal and optical response of molecular heterojunctions

NASA Astrophysics Data System (ADS)

Bergfield, Justin Phillip

In this work, we develop a many-body theory of electronic transport through single molecule junctions based on nonequilibrium Green's functions (NEGFs). The central quantity of this theory is the Coulomb self-energy matrix of the junction SigmaC. SigmaC is evaluated exactly in the sequential-tunneling limit, and the correction due to finite lead-molecule tunneling is evaluated using a conserving approximation based on diagrammatic perturbation theory on the Keldysh contour. In this way, tunneling processes are included to infinite order, meaning that any approximation utilized is a truncation in the physical processes considered rather than in the order of those processes. Our theory reproduces the key features of both the Coulomb blockade and coherent transport regimes simultaneously in a single unified theory. Nonperturbative effects of intramolecular correlations are included, which are necessary to accurately describe the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap, essential for a quantitative theory of transport. This work covers four major topics related to transport in single-molecule junctions. First, we use our many-body theory to calculate the nonlinear electrical response of the archetypal Au-1,4-benzenedithiol-Au junction and find irregularly shaped 'molecular diamonds' which have been experimentally observed in some larger molecules but which are inaccessible to existing theoretical approaches. Next, we extend our theory to include heat transport and develop an exact expression for the heat current in an interacting nanostructure. Using this result, we discover that quantum coherence can strongly enhance the thermoelectric response of a device, a result with a number of technological applications. We then develop the formalism to include multi-orbital lead-molecule contacts and multi-channel leads, both of which strongly affect the observable transport. Lastly, we include a dynamic screening correction to Sigma C and investigate the optoelectric response of several molecular junctions.

Constructing Easily Iterated Functions with Interesting Properties

ERIC Educational Resources Information Center

Sprows, David J.

2009-01-01

A number of schools have recently introduced new courses dealing with various aspects of iteration theory or at least have found ways of including topics such as chaos and fractals in existing courses. In this note, we will consider a family of functions whose members are especially well suited to illustrate many of the concepts involved in these…

Space-time models based on random fields with local interactions

NASA Astrophysics Data System (ADS)

Hristopulos, Dionissios T.; Tsantili, Ivi C.

2016-08-01

The analysis of space-time data from complex, real-life phenomena requires the use of flexible and physically motivated covariance functions. In most cases, it is not possible to explicitly solve the equations of motion for the fields or the respective covariance functions. In the statistical literature, covariance functions are often based on mathematical constructions. In this paper, we propose deriving space-time covariance functions by solving “effective equations of motion”, which can be used as statistical representations of systems with diffusive behavior. In particular, we propose to formulate space-time covariance functions based on an equilibrium effective Hamiltonian using the linear response theory. The effective space-time dynamics is then generated by a stochastic perturbation around the equilibrium point of the classical field Hamiltonian leading to an associated Langevin equation. We employ a Hamiltonian which extends the classical Gaussian field theory by including a curvature term and leads to a diffusive Langevin equation. Finally, we derive new forms of space-time covariance functions.

Cognitive approaches to emotions.

PubMed

Oatley, Keith; Johnson-Laird, P N

2014-03-01

Cognitive approaches offer clear links between how emotions are thought about in everyday life and how they are investigated psychologically. Cognitive researchers have focused on how emotions are caused when events or other people affect concerns and on how emotions influence processes such as reasoning, memory, and attention. Three representative cognitive theories of emotion continue to develop productively: the action-readiness theory, the core-affect theory, and the communicative theory. Some principles are common to them and divergences can be resolved by future research. Recent explanations have included how emotions structure social relationships, how they function in psychological illnesses, and how they are central to music and fiction. Copyright © 2013 Elsevier Ltd. All rights reserved.

Oxygen Reduction Reaction on Ag(111) in Alkaline Solution: A Combined Density Functional Theory and Kinetic Monte Carlo Study

DOE PAGES

Liu, Shizhong; White, Michael G.; Liu, Ping

2018-01-25

We reported a detailed mechanistic study of the oxygen reduction reaction (ORR) on the model Ag(111) surface in alkaline solution by using density functional theory (DFT) and Kinetic Monte Carlo (KMC) simulations, in which multiple pathways involving either 2 e - or 4 e - mechanisms were included. The theoretical modelling presented here is able to reproduce the experimentally measured polarization curves in both low and high potential regions. An electrochemical 4 e - network including both a chemisorbed water (*H 2O)-mediated 4 e - associative pathway and the conventional associative pathway was identified to dominate the ORR mechanism. Onmore » the basis of the mechanistic understanding derived from these calculations, the ways to promote the ORR on Ag(111) were provided, including facilitating *OH removal, **O 2 reduction by *H 2O, and suppressing **O 2 desorption. Finally, the origin of the different ORR behaviors of Ag(111) and Pt(111) was also discussed in detail.« less

Oxygen Reduction Reaction on Ag(111) in Alkaline Solution: A Combined Density Functional Theory and Kinetic Monte Carlo Study

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

Liu, Shizhong; White, Michael G.; Liu, Ping

We reported a detailed mechanistic study of the oxygen reduction reaction (ORR) on the model Ag(111) surface in alkaline solution by using density functional theory (DFT) and Kinetic Monte Carlo (KMC) simulations, in which multiple pathways involving either 2 e - or 4 e - mechanisms were included. The theoretical modelling presented here is able to reproduce the experimentally measured polarization curves in both low and high potential regions. An electrochemical 4 e - network including both a chemisorbed water (*H 2O)-mediated 4 e - associative pathway and the conventional associative pathway was identified to dominate the ORR mechanism. Onmore » the basis of the mechanistic understanding derived from these calculations, the ways to promote the ORR on Ag(111) were provided, including facilitating *OH removal, **O 2 reduction by *H 2O, and suppressing **O 2 desorption. Finally, the origin of the different ORR behaviors of Ag(111) and Pt(111) was also discussed in detail.« less

Adult Coping with Childhood Sexual Abuse: A Theoretical and Empirical Review

PubMed Central

Walsh, Kate; Fortier, Michelle A.; DiLillo, David

2009-01-01

Coping has been suggested as an important element in understanding the long-term functioning of individuals with a history of child sexual abuse (CSA). The present review synthesizes the literature on coping with CSA, first by examining theories of coping with trauma, and, second by examining how these theories have been applied to studies of coping in samples of CSA victims. Thirty-nine studies were reviewed, including eleven descriptive studies of the coping strategies employed by individuals with a history of CSA, eighteen correlational studies of the relationship between coping strategies and long-term functioning of CSA victims, and ten investigations in which coping was examined as a mediational factor in relation to long-term outcomes. These studies provide initial information regarding early sexual abuse and subsequent coping processes. However, this literature is limited by several theoretical and methodological issues, including a failure to specify the process of coping as it occurs, a disparity between theory and research, and limited applicability to clinical practice. Future directions of research are discussed and include the need to understand coping as a process, identification of coping in relation to adaptive outcomes, and considerations of more complex mediational and moderational processes in the study of coping with CSA. PMID:20161502

A general framework for numerical simulation of improvised explosive device (IED)-detection scenarios using density functional theory (DFT) and terahertz (THz) spectra.

PubMed

Shabaev, Andrew; Lambrakos, Samuel G; Bernstein, Noam; Jacobs, Verne L; Finkenstadt, Daniel

2011-04-01

We have developed a general framework for numerical simulation of various types of scenarios that can occur for the detection of improvised explosive devices (IEDs) through the use of excitation using incident electromagnetic waves. A central component model of this framework is an S-matrix representation of a multilayered composite material system. Each layer of the system is characterized by an average thickness and an effective electric permittivity function. The outputs of this component are the reflectivity and the transmissivity as functions of frequency and angle of the incident electromagnetic wave. The input of the component is a parameterized analytic-function representation of the electric permittivity as a function of frequency, which is provided by another component model of the framework. The permittivity function is constructed by fitting response spectra calculated using density functional theory (DFT) and parameter adjustment according to any additional information that may be available, e.g., experimentally measured spectra or theory-based assumptions concerning spectral features. A prototype simulation is described that considers response characteristics for THz excitation of the high explosive β-HMX. This prototype simulation includes a description of a procedure for calculating response spectra using DFT as input to the Smatrix model. For this purpose, the DFT software NRLMOL was adopted. © 2011 Society for Applied Spectroscopy

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.

van der Waals forces in density functional theory: a review of the vdW-DF method.

PubMed

Berland, Kristian; Cooper, Valentino R; Lee, Kyuho; Schröder, Elsebeth; Thonhauser, T; Hyldgaard, Per; Lundqvist, Bengt I

2015-06-01

A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that led to the construction of the Rutgers-Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only for dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.

Development of multicomponent hybrid density functional theory with polarizable continuum model for the analysis of nuclear quantum effect and solvent effect on NMR chemical shift.

PubMed

Kanematsu, Yusuke; Tachikawa, Masanori

2014-04-28

We have developed the multicomponent hybrid density functional theory [MC_(HF+DFT)] method with polarizable continuum model (PCM) for the analysis of molecular properties including both nuclear quantum effect and solvent effect. The chemical shifts and H/D isotope shifts of the picolinic acid N-oxide (PANO) molecule in chloroform and acetonitrile solvents are applied by B3LYP electron exchange-correlation functional for our MC_(HF+DFT) method with PCM (MC_B3LYP/PCM). Our MC_B3LYP/PCM results for PANO are in reasonable agreement with the corresponding experimental chemical shifts and isotope shifts. We further investigated the applicability of our method for acetylacetone in several solvents.

Energy–density functional plus quasiparticle–phonon model theory as a powerful tool for nuclear structure and astrophysics

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

Tsoneva, N., E-mail: Nadia.Tsoneva@theo.physik.uni-giessen.de; Lenske, H.

During the last decade, a theoretical method based on the energy–density functional theory and quasiparticle–phonon model, including up to three-phonon configurations was developed. The main advantages of themethod are that it incorporates a self-consistentmean-field and multi-configuration mixing which are found of crucial importance for systematic investigations of nuclear low-energy excitations, pygmy and giant resonances in an unified way. In particular, the theoretical approach has been proven to be very successful in predictions of new modes of excitations, namely pygmy quadrupole resonance which is also lately experimentally observed. Recently, our microscopically obtained dipole strength functions are implemented in predictions of nucleon-capturemore » reaction rates of astrophysical importance. A comparison to available experimental data is discussed.« less

Restructuring consciousness –the psychedelic state in light of integrated information theory

PubMed Central

Gallimore, Andrew R.

2015-01-01

The psychological state elicited by the classic psychedelics drugs, such as LSD and psilocybin, is one of the most fascinating and yet least understood states of consciousness. However, with the advent of modern functional neuroimaging techniques, the effect of these drugs on neural activity is now being revealed, although many of the varied phenomenological features of the psychedelic state remain challenging to explain. Integrated information theory (IIT) is one of the foremost contemporary theories of consciousness, providing a mathematical formalization of both the quantity and quality of conscious experience. This theory can be applied to all known states of consciousness, including the psychedelic state. Using the results of functional neuroimaging data on the psychedelic state, the effects of psychedelic drugs on both the level and structure of consciousness can be explained in terms of the conceptual framework of IIT. This new IIT-based model of the psychedelic state provides an explanation for many of its phenomenological features, including unconstrained cognition, alterations in the structure and meaning of concepts and a sense of expanded awareness. This model also suggests that whilst cognitive flexibility, creativity, and imagination are enhanced during the psychedelic state, this occurs at the expense of cause-effect information, as well as degrading the brain's ability to organize, categorize, and differentiate the constituents of conscious experience. Furthermore, the model generates specific predictions that can be tested using a combination of functional imaging techniques, as has been applied to the study of levels of consciousness during anesthesia and following brain injury. PMID:26124719

Emotion and language - When and how comes emotion into words?. Comment on "The quartet theory of human emotions: An integrative and neurofunctional model" by S. Koelsch et al.

NASA Astrophysics Data System (ADS)

Braun, Mario

2015-06-01

The Quartet Theory of Emotion [13] is the first emotion theory to include language as part of its four affect systems allocating two functions of language in emotion processing: communication and regulation. Both are supposed to occur late during the emotion process and by translation or reconfiguration of a pre-verbal emotion percept into a symbolic language code which then gives rise to the conscious experience of an emotion allowing communication or regulation [14] of a felt emotion.

Orbital electron capture by the nucleus

NASA Technical Reports Server (NTRS)

Bambynek, W.; Behrens, H.; Chen, M. H.; Crasemann, B.; Fitzpatrick, M. L.; Ledingham, K. W. D.; Genz, H.; Mutterer, M.; Intemann, R. L.

1976-01-01

The theory of nuclear electron capture is reviewed in the light of current understanding of weak interactions. Experimental methods and results regarding capture probabilities, capture ratios, and EC/Beta(+) ratios are summarized. Radiative electron capture is discussed, including both theory and experiment. Atomic wave function overlap and electron exchange effects are covered, as are atomic transitions that accompany nuclear electron capture. Tables are provided to assist the reader in determining quantities of interest for specific cases.

Slice regular functions of several Clifford variables

NASA Astrophysics Data System (ADS)

Ghiloni, R.; Perotti, A.

2012-11-01

We introduce a class of slice regular functions of several Clifford variables. Our approach to the definition of slice functions is based on the concept of stem functions of several variables and on the introduction on real Clifford algebras of a family of commuting complex structures. The class of slice regular functions include, in particular, the family of (ordered) polynomials in several Clifford variables. We prove some basic properties of slice and slice regular functions and give examples to illustrate this function theory. In particular, we give integral representation formulas for slice regular functions and a Hartogs type extension result.

Theories of Memory and Aging: A Look at the Past and a Glimpse of the Future

PubMed Central

Festini, Sara B.

2017-01-01

The present article reviews theories of memory and aging over the past 50 years. Particularly notable is a progression from early single-mechanism perspectives to complex multifactorial models proposed to account for commonly observed age deficits in memory function. The seminal mechanistic theories of processing speed, limited resources, and inhibitory deficits are discussed and viewed as especially important theories for understanding age-related memory decline. Additionally, advances in multivariate techniques including structural equation modeling provided new tools that led to the development of more complex multifactorial theories than existed earlier. The important role of neuroimaging is considered, along with the current prevalence of intervention studies. We close with predictions about new directions that future research on memory and aging will take. PMID:27257229

Holographic entanglement chemistry

NASA Astrophysics Data System (ADS)

Caceres, Elena; Nguyen, Phuc H.; Pedraza, Juan F.

2017-05-01

We use the Iyer-Wald formalism to derive an extended first law of entanglement that includes variations in the cosmological constant, Newton's constant and—in the case of higher-derivative theories—all the additional couplings of the theory. In Einstein gravity, where the number of degrees of freedom N2 of the dual field theory is a function of Λ and G , our approach allows us to vary N by keeping the field theory scale fixed or to vary the field theory scale by keeping N fixed. We also derive an extended first law of entanglement for Gauss-Bonnet and Lovelock gravity and show that in these cases all the extra variations reorganize nicely in terms of the central charges of the theory. Finally, we comment on the implications for renormalization group flows and c -theorems in higher dimensions.

Calculus students' understanding of the vertex of the quadratic function in relation to the concept of derivative

NASA Astrophysics Data System (ADS)

Burns-Childers, Annie; Vidakovic, Draga

2018-07-01

The purpose of this study was to gain insight into 30, first year calculus students' understanding of the relationship between the concept of vertex of a quadratic function and the concept of the derivative. APOS (action-process-object-schema) theory was applied as a guiding framework of analysis on student written work, think-aloud and follow up group interviews. Students' personal meanings of the vertex, including misconceptions, were explored, along with students' understanding to solve problems pertaining to the derivative of a quadratic function. Results give evidence of students' weak schema of the vertex, lack of connection between different problem types and the importance of linguistics in relation to levels of APOS theory. A preliminary genetic decomposition was developed based on the results. Future research is suggested as a continuation to improve student understanding of the relationship between the vertex of quadratic functions and the derivative.

Black holes from large N singlet models

NASA Astrophysics Data System (ADS)

Amado, Irene; Sundborg, Bo; Thorlacius, Larus; Wintergerst, Nico

2018-03-01

The emergent nature of spacetime geometry and black holes can be directly probed in simple holographic duals of higher spin gravity and tensionless string theory. To this end, we study time dependent thermal correlation functions of gauge invariant observables in suitably chosen free large N gauge theories. At low temperature and on short time scales the correlation functions encode propagation through an approximate AdS spacetime while interesting departures emerge at high temperature and on longer time scales. This includes the existence of evanescent modes and the exponential decay of time dependent boundary correlations, both of which are well known indicators of bulk black holes in AdS/CFT. In addition, a new time scale emerges after which the correlation functions return to a bulk thermal AdS form up to an overall temperature dependent normalization. A corresponding length scale was seen in equal time correlation functions in the same models in our earlier work.

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.

Binomial test statistics using Psi functions

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

Bowman, Kimiko o

2007-01-01

For the negative binomial model (probability generating function (p + 1 - pt){sup -k}) a logarithmic derivative is the Psi function difference {psi}(k + x) - {psi}(k); this and its derivatives lead to a test statistic to decide on the validity of a specified model. The test statistic uses a data base so there exists a comparison available between theory and application. Note that the test function is not dominated by outliers. Applications to (i) Fisher's tick data, (ii) accidents data, (iii) Weldon's dice data are included.

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

PubMed

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

2016-06-15

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

Kansas Working Papers in Linguistics.

ERIC Educational Resources Information Center

Khym, Hangyoo, Ed.; Kookiattikoon, Supath, Ed.

1997-01-01

The seven working papers on linguistic theory contained in this volume include: "Two Properties of the Intransitive Resultative Construction" (Yoichi Miyamoto); "Multiple Subject Construction in Korean: A Functional Explanation" (Youngjun Jang); "Constraints on Noun Incorporation in Korean" (Hangyoo Khym);…

Re-examining the cognitive phenotype in autism: a study with young Chinese children.

PubMed

Lam, Yan Grace

2013-12-01

Deficits consistently found in autism include an impaired "theory of mind", weak central coherence, and deficits in executive function. The current study examined whether this traditional cluster of symptoms existed in a group of Chinese-speaking children with autism. Sixteen high-functioning, non-retarded children with autism were matched to 16 typically developing (TD) children on gender, non-verbal IQ and age. Non-verbal IQ's of all participants were measured using the Raven Progressive Matrices. Each participant was tested individually on measures of "theory of mind", central coherence and executive function. Results indicated that most, but not all, participants with autism performed significantly poorer on two standard measures of first-order "theory of mind," although there was no significant difference on two other measures of that domain. As expected, they performed significantly worse on executive function tasks. However, the hypothesis of weak central coherence in autism was not substantiated. There was no evidence that these three cognitive impairments co-existed in individuals with autism. More likely, each of these deficits appears singly or in pair instead of forming a cluster. Copyright © 2013 Elsevier Ltd. All rights reserved.

A distributed parameter electromechanical model for bimorph piezoelectric energy harvesters based on the refined zigzag theory

NASA Astrophysics Data System (ADS)

Chen, Chung-De

2018-04-01

In this paper, a distributed parameter electromechanical model for bimorph piezoelectric energy harvesters based on the refined zigzag theory (RZT) is developed. In this model, the zigzag function is incorporated into the axial displacement, and the zigzag distribution of the displacement between the adjacent layers of the bimorph structure can be considered. The governing equations, including three equations of motions and one equation of circuit, are derived using Hamilton’s principle. The natural frequency, its corresponding modal function and the steady state response of the base excitation motion are given in exact forms. The presented results are benchmarked with the finite element method and two beam theories, the first-order shear deformation theory and the classical beam theory. Comparing examples shows that the RZT provides predictions of output voltage and generated power at high accuracy, especially for the case of a soft middle layer. Variation of the parameters, such as the beam thickness, excitation frequencies and the external electrical loads, is investigated and its effects on the performance of the energy harvesters are studied by using the RZT developed in this paper. Based on this refined theory, analysts and engineers can capture more details on the electromechanical behavior of piezoelectric harvesters.

Phytochemical, spectroscopic and density functional theory study of Diospyrin, and non-bonding interactions of Diospyrin with atmospheric gases.

PubMed

Fazl-i-Sattar; Ullah, Zakir; Ata-ur-Rahman; Rauf, Abdur; Tariq, Muhammad; Tahir, Asif Ali; Ayub, Khurshid; Ullah, Habib

2015-04-15

Density functional theory (DFT) and phytochemical study of a natural product, Diospyrin (DO) have been carried out. A suitable level of theory was developed, based on correlating the experimental and theoretical data. Hybrid DFT method at B3LYP/6-31G (d,p) level of theory is employed for obtaining the electronic, spectroscopic, inter-molecular interaction and thermodynamic properties of DO. The exact structure of DO is confirmed from the nice validation of the theory and experiment. Non-covalent interactions of DO with different atmospheric gases such as NH3, CO2, CO, and H2O were studied to find out its electroactive nature. The experimental and predicted geometrical parameters, IR and UV-vis spectra (B3LYP/6-31+G (d,p) level of theory) show excellent correlation. Inter-molecular non-bonding interaction of DO with atmospheric gases is investigated through geometrical parameters, electronic properties, charge analysis, and thermodynamic parameters. Electronic properties include, ionization potential (I.P.), electron affinities (E.A.), electrostatic potential (ESP), density of states (DOS), HOMO, LUMO, and band gap. All these characterizations have corroborated each other and confirmed the presence of non-covalent nature in DO with the mentioned gases. Copyright © 2015 Elsevier B.V. All rights reserved.

Representation of analysis results involving aleatory and epistemic uncertainty.

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

Johnson, Jay Dean; Helton, Jon Craig; Oberkampf, William Louis

2008-08-01

Procedures are described for the representation of results in analyses that involve both aleatory uncertainty and epistemic uncertainty, with aleatory uncertainty deriving from an inherent randomness in the behavior of the system under study and epistemic uncertainty deriving from a lack of knowledge about the appropriate values to use for quantities that are assumed to have fixed but poorly known values in the context of a specific study. Aleatory uncertainty is usually represented with probability and leads to cumulative distribution functions (CDFs) or complementary cumulative distribution functions (CCDFs) for analysis results of interest. Several mathematical structures are available for themore » representation of epistemic uncertainty, including interval analysis, possibility theory, evidence theory and probability theory. In the presence of epistemic uncertainty, there is not a single CDF or CCDF for a given analysis result. Rather, there is a family of CDFs and a corresponding family of CCDFs that derive from epistemic uncertainty and have an uncertainty structure that derives from the particular uncertainty structure (i.e., interval analysis, possibility theory, evidence theory, probability theory) used to represent epistemic uncertainty. Graphical formats for the representation of epistemic uncertainty in families of CDFs and CCDFs are investigated and presented for the indicated characterizations of epistemic uncertainty.« less

Automorphic properties of low energy string amplitudes in various dimensions

NASA Astrophysics Data System (ADS)

Green, Michael B.; Russo, Jorge G.; Vanhove, Pierre

2010-04-01

This paper explores the moduli-dependent coefficients of higher-derivative interactions that appear in the low-energy expansion of the four-supergraviton amplitude of maximally supersymmetric string theory compactified on a d torus. These automorphic functions are determined for terms up to order ∂6R4 and various values of d by imposing a variety of consistency conditions. They satisfy Laplace eigenvalue equations with or without source terms, whose solutions are given in terms of Eisenstein series, or more general automorphic functions, for certain parabolic subgroups of the relevant U-duality groups. The ultraviolet divergences of the corresponding supergravity field theory limits are encoded in various logarithms, although the string theory expressions are finite. This analysis includes intriguing representations of SL(d) and SO(d,d) Eisenstein series in terms of toroidally compactified one and two-loop string and supergravity amplitudes.

Fission barriers from multidimensionally-constrained covariant density functional theories

NASA Astrophysics Data System (ADS)

Lu, Bing-Nan; Zhao, Jie; Zhao, En-Guang; Zhou, Shan-Gui

2017-11-01

In recent years, we have developed the multidimensionally-constrained covariant density functional theories (MDC-CDFTs) in which both axial and spatial reflection symmetries are broken and all shape degrees of freedom described by βλμ with even μ, such as β20, β22, β30, β32, β40, etc., are included self-consistently. The MDC-CDFTs have been applied to the investigation of potential energy surfaces and fission barriers of actinide nuclei, third minima in potential energy surfaces of light actinides, shapes and potential energy surfaces of superheavy nuclei, octupole correlations between multiple chiral doublet bands in 78Br, octupole correlations in Ba isotopes, the Y32 correlations in N = 150 isotones and Zr isotopes, the spontaneous fission of Fm isotopes, and shapes of hypernuclei. In this contribution we present the formalism of MDC-CDFTs and the application of these theories to the study of fission barriers and potential energy surfaces of actinide nuclei.

Analytical Wave Functions for Ultracold Collisions.

NASA Astrophysics Data System (ADS)

Cavagnero, M. J.

1998-05-01

Secular perturbation theory of long-range interactions(M. J. Cavagnero, PRA 50) 2841, (1994). has been generalized to yield accurate wave functions for near threshold processes, including low-energy scattering processes of interest at ultracold temperatures. In particular, solutions of Schrödinger's equation have been obtained for motion in the combined r-6, r-8, and r-10 potentials appropriate for describing an utlracold collision of two neutral ground state atoms. Scattering lengths and effective ranges appropriate to such potentials are readily calculated at distances comparable to the LeRoy radius, where exchange forces can be neglected, thereby eliminating the need to integrate Schrödinger's equation to large internuclear distances. Our method yields accurate base pair solutions well beyond the energy range of effective range theories, making possible the application of multichannel quantum defect theory [MQDT] and R-matrix methods to the study of ultracold collisions.

A general approach-avoidance hypothesis of oxytocin: accounting for social and non-social effects of oxytocin.

PubMed

Harari-Dahan, Osnat; Bernstein, Amit

2014-11-01

We critically reexamine extant theory and empirical study of Oxytocin. We question whether OT is, in fact, a "social neuropeptide" as argued in dominant theories of OT. We critically review human and animal research on the social and non-social effects of Oxytocin, including behavioral, psychophysiological, neurobiological, and neuroimaging studies. We find that extant (social) theories of Oxytocin do not account for well-documented non-social effects of Oxytocin. Furthermore, we find a range of evidence that social and non-social effects of Oxytocin may be mediated by core approach-avoidance motivational processes. We propose a General Approach-avoidance Hypothesis of Oxytocin (GAAO). We argue that the GAAO may provide a parsimonious account of established social and non-social effects of Oxytocin. We thus re-conceptualize the basic function(s) and mechanism(s) of action of Oxytocin. Finally, we highlight implications of the GAAO for basic and clinical research in humans

Preserving knee function following osteoarthritis diagnosis: a sustainability theory and social ecology clinical commentary.

PubMed

Nyland, J; Wera, J; Henzman, C; Miller, T; Jakob, R; Caborn, D N M

2015-02-01

To sustain natural systems, there must be an ongoing balance between environmental, social, and economic considerations. A key element of sustainability theory is to identify the most vulnerable surroundings. The most vulnerable knee tissue is the articular cartilage as it is the last line of osteoarthritis (OA) defense. This tissue has a poor capacity for healing. Based on sustainability theory and social ecology concepts we propose that several key factors contribute to knee function preservation. Factors include health history, genetic predisposition, personal behaviors, and socio-environmental factors in addition to local-regional-global physiological system function. Addressing only some of these factors or any one factor in isolation may lead to less than optimal treatment effectiveness. The purpose of this commentary is to introduce a medical, surgical and rehabilitation management approach for patients with knee OA that considers more than physical function improvement. This approach also considers social, emotional, and environmental factors to better ensure patient satisfaction, fulfilled expectations and successful outcomes. A clinical care pathway is presented for a 57-year-old patient with medial compartment knee OA who is contemplating early arthroplasty versus a knee function preservation treatment approach. Early arthroplasty refers to high revision likelihood based on a minimum 15 year prosthesis life-expectancy. Copyright © 2014 Elsevier Ltd. All rights reserved.

Graph theory findings in the pathophysiology of temporal lobe epilepsy

PubMed Central

Chiang, Sharon; Haneef, Zulfi

2014-01-01

Temporal lobe epilepsy (TLE) is the most common form of adult epilepsy. Accumulating evidence has shown that TLE is a disorder of abnormal epileptogenic networks, rather than focal sources. Graph theory allows for a network-based representation of TLE brain networks, and has potential to illuminate characteristics of brain topology conducive to TLE pathophysiology, including seizure initiation and spread. We review basic concepts which we believe will prove helpful in interpreting results rapidly emerging from graph theory research in TLE. In addition, we summarize the current state of graph theory findings in TLE as they pertain its pathophysiology. Several common findings have emerged from the many modalities which have been used to study TLE using graph theory, including structural MRI, diffusion tensor imaging, surface EEG, intracranial EEG, magnetoencephalography, functional MRI, cell cultures, simulated models, and mouse models, involving increased regularity of the interictal network configuration, altered local segregation and global integration of the TLE network, and network reorganization of temporal lobe and limbic structures. As different modalities provide different views of the same phenomenon, future studies integrating data from multiple modalities are needed to clarify findings and contribute to the formation of a coherent theory on the pathophysiology of TLE. PMID:24831083

The 6th International Conference on Computer Science and Computational Mathematics (ICCSCM 2017)

NASA Astrophysics Data System (ADS)

2017-09-01

The ICCSCM 2017 (The 6th International Conference on Computer Science and Computational Mathematics) has aimed to provide a platform to discuss computer science and mathematics related issues including Algebraic Geometry, Algebraic Topology, Approximation Theory, Calculus of Variations, Category Theory; Homological Algebra, Coding Theory, Combinatorics, Control Theory, Cryptology, Geometry, Difference and Functional Equations, Discrete Mathematics, Dynamical Systems and Ergodic Theory, Field Theory and Polynomials, Fluid Mechanics and Solid Mechanics, Fourier Analysis, Functional Analysis, Functions of a Complex Variable, Fuzzy Mathematics, Game Theory, General Algebraic Systems, Graph Theory, Group Theory and Generalizations, Image Processing, Signal Processing and Tomography, Information Fusion, Integral Equations, Lattices, Algebraic Structures, Linear and Multilinear Algebra; Matrix Theory, Mathematical Biology and Other Natural Sciences, Mathematical Economics and Financial Mathematics, Mathematical Physics, Measure Theory and Integration, Neutrosophic Mathematics, Number Theory, Numerical Analysis, Operations Research, Optimization, Operator Theory, Ordinary and Partial Differential Equations, Potential Theory, Real Functions, Rings and Algebras, Statistical Mechanics, Structure Of Matter, Topological Groups, Wavelets and Wavelet Transforms, 3G/4G Network Evolutions, Ad-Hoc, Mobile, Wireless Networks and Mobile Computing, Agent Computing & Multi-Agents Systems, All topics related Image/Signal Processing, Any topics related Computer Networks, Any topics related ISO SC-27 and SC- 17 standards, Any topics related PKI(Public Key Intrastructures), Artifial Intelligences(A.I.) & Pattern/Image Recognitions, Authentication/Authorization Issues, Biometric authentication and algorithms, CDMA/GSM Communication Protocols, Combinatorics, Graph Theory, and Analysis of Algorithms, Cryptography and Foundation of Computer Security, Data Base(D.B.) Management & Information Retrievals, Data Mining, Web Image Mining, & Applications, Defining Spectrum Rights and Open Spectrum Solutions, E-Comerce, Ubiquitous, RFID, Applications, Fingerprint/Hand/Biometrics Recognitions and Technologies, Foundations of High-performance Computing, IC-card Security, OTP, and Key Management Issues, IDS/Firewall, Anti-Spam mail, Anti-virus issues, Mobile Computing for E-Commerce, Network Security Applications, Neural Networks and Biomedical Simulations, Quality of Services and Communication Protocols, Quantum Computing, Coding, and Error Controls, Satellite and Optical Communication Systems, Theory of Parallel Processing and Distributed Computing, Virtual Visions, 3-D Object Retrievals, & Virtual Simulations, Wireless Access Security, etc. The success of ICCSCM 2017 is reflected in the received papers from authors around the world from several countries which allows a highly multinational and multicultural idea and experience exchange. The accepted papers of ICCSCM 2017 are published in this Book. Please check http://www.iccscm.com for further news. A conference such as ICCSCM 2017 can only become successful using a team effort, so herewith we want to thank the International Technical Committee and the Reviewers for their efforts in the review process as well as their valuable advices. We are thankful to all those who contributed to the success of ICCSCM 2017. The Secretary

Where are family theories in family-based obesity treatment?: conceptualizing the study of families in pediatric weight management

PubMed Central

Skelton, JA; Buehler, C; Irby, MB; Grzywacz, JG

2014-01-01

Family-based approaches to pediatric obesity treatment are considered the ‘gold-standard,’ and are recommended for facilitating behavior change to improve child weight status and health. If family-based approaches are to be truly rooted in the family, clinicians and researchers must consider family process and function in designing effective interventions. To bring a better understanding of family complexities to family-based treatment, two relevant reviews were conducted and are presented: (1) a review of prominent and established theories of the family that may provide a more comprehensive and in-depth approach for addressing pediatric obesity; and (2) a systematic review of the literature to identify the use of prominent family theories in pediatric obesity research, which found little use of theories in intervention studies. Overlapping concepts across theories include: families are a system, with interdependence of units; the idea that families are goal-directed and seek balance; and the physical and social environment imposes demands on families. Family-focused theories provide valuable insight into the complexities of families. Increased use of these theories in both research and practice may identify key leverage points in family process and function to prevent the development of or more effectively treat obesity. The field of family studies provides an innovative approach to the difficult problem of pediatric obesity, building on the long-established approach of family-based treatment. PMID:22531090

Prospect theory on the brain? Toward a cognitive neuroscience of decision under risk.

PubMed

Trepel, Christopher; Fox, Craig R; Poldrack, Russell A

2005-04-01

Most decisions must be made without advance knowledge of their consequences. Economists and psychologists have devoted much attention to modeling decisions made under conditions of risk in which options can be characterized by a known probability distribution over possible outcomes. The descriptive shortcomings of classical economic models motivated the development of prospect theory (D. Kahneman, A. Tversky, Prospect theory: An analysis of decision under risk. Econometrica, 4 (1979) 263-291; A. Tversky, D. Kahneman, Advances in prospect theory: Cumulative representation of uncertainty. Journal of Risk and Uncertainty, 5 (4) (1992) 297-323) the most successful behavioral model of decision under risk. In the prospect theory, subjective value is modeled by a value function that is concave for gains, convex for losses, and steeper for losses than for gains; the impact of probabilities are characterized by a weighting function that overweights low probabilities and underweights moderate to high probabilities. We outline the possible neural bases of the components of prospect theory, surveying evidence from human imaging, lesion, and neuropharmacology studies as well as animal neurophysiology studies. These results provide preliminary suggestions concerning the neural bases of prospect theory that include a broad set of brain regions and neuromodulatory systems. These data suggest that focused studies of decision making in the context of quantitative models may provide substantial leverage towards a fuller understanding of the cognitive neuroscience of decision making.

A New Higher-Order Composite Theory for Analysis and Design of High Speed Tilt-Rotor Blades

NASA Technical Reports Server (NTRS)

McCarthy, Thomas Robert

1996-01-01

A higher-order theory is developed to model composite box beams with arbitrary wall thicknesses. The theory, based on a refined displacement field, represents a three-dimensional model which approximates the elasticity solution. Therefore, the cross-sectional properties are not reduced to one-dimensional beam parameters. Both inplane and out-of-plane warping are automatically included in the formulation. The model accurately captures the transverse shear stresses through the thickness of each wall while satisfying all stress-free boundary conditions. Several numerical results are presented to validate the present theory. The developed theory is then used to model the load carrying member of a tilt-rotor blade which has thick-walled sections. The composite structural analysis is coupled with an aerodynamic analysis to compute the aeroelastic stability of the blade. Finally, a multidisciplinary optimization procedure is developed to improve the aerodynamic, structural and aeroelastic performance of the tilt-rotor aircraft. The Kreisselmeier-Steinhauser function is used to formulate the multiobjective function problem and a hybrid approximate analysis is used to reduce the computational effort. The optimum results are compared with the baseline values and show significant improvements in the overall performance of the tilt-rotor blade.

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.

Participation in recreation and cognitive activities as a predictor of cognitive performance of adults with/without Down syndrome.

PubMed

Lifshitz-Vahav, Hefziba; Shnitzer, Shlomit; Mashal, Nira

2016-09-01

The Cognitive Activity Theory suggests an association between participation in cognitive activities during midlife and cognitive functioning in the short term. We examined the impact of participation in cognitively stimulating activities conveyed during leisure activities on crystallized and fluid tests' performance among adults with intellectual disabilities (ID). Adults (n = 32; chronological age = 25-55) with non-specific ID and with Down syndrome rated the frequency of their participation in leisure activities. Pursuits included more cognitively involving (reading, participating in academic courses) and less cognitively involving (cooking, dancing) activities. Three judges ranked activities according to their cognitive load on a 1 (few cognitive components) to 5 (many cognitive components) points scale. The findings indicate two new scales: cognitively stimulating activities and recreational stimulating activities. The crystallized battery included phonemic fluency, synonyms, idioms, and verbal metaphors. The fluid battery included the Homophone Meaning Generation Test, Metaphoric Triad Test, Novel Metaphors Test, and Trail Making Test. Hierarchal regression with chronological and mental age, recreational, and cognitively stimulating activities indicated that participation in recreational activities contributed significantly to the explained variance of word fluency. Participation in cognitive activities contributed significantly to the explained variance of most of the crystallized and fluid tests. The findings support the Cognitive Activity Theory in populations with ID. The findings also support the Compensation Age Theory: not only endogenous factors (age, etiology, IQ level), but also exogenous factors such as life style determining the cognitive functioning of adults with ID. However, frequency and the cognitive load of the activities influenced their cognitive functioning.

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.

STM contrast of a CO dimer on a Cu(1 1 1) surface: a wave-function analysis.

PubMed

Gustafsson, Alexander; Paulsson, Magnus

2017-12-20

We present a method used to intuitively interpret the scanning tunneling microscopy (STM) contrast by investigating individual wave functions originating from the substrate and tip side. We use localized basis orbital density functional theory, and propagate the wave functions into the vacuum region at a real-space grid, including averaging over the lateral reciprocal space. Optimization by means of the method of Lagrange multipliers is implemented to perform a unitary transformation of the wave functions in the middle of the vacuum region. The method enables (i) reduction of the number of contributing tip-substrate wave function combinations used in the corresponding transmission matrix, and (ii) to bundle up wave functions with similar symmetry in the lateral plane, so that (iii) an intuitive understanding of the STM contrast can be achieved. The theory is applied to a CO dimer adsorbed on a Cu(1 1 1) surface scanned by a single-atom Cu tip, whose STM image is discussed in detail by the outlined method.

STM contrast of a CO dimer on a Cu(1 1 1) surface: a wave-function analysis

NASA Astrophysics Data System (ADS)

Gustafsson, Alexander; Paulsson, Magnus

2017-12-01

We present a method used to intuitively interpret the scanning tunneling microscopy (STM) contrast by investigating individual wave functions originating from the substrate and tip side. We use localized basis orbital density functional theory, and propagate the wave functions into the vacuum region at a real-space grid, including averaging over the lateral reciprocal space. Optimization by means of the method of Lagrange multipliers is implemented to perform a unitary transformation of the wave functions in the middle of the vacuum region. The method enables (i) reduction of the number of contributing tip-substrate wave function combinations used in the corresponding transmission matrix, and (ii) to bundle up wave functions with similar symmetry in the lateral plane, so that (iii) an intuitive understanding of the STM contrast can be achieved. The theory is applied to a CO dimer adsorbed on a Cu(1 1 1) surface scanned by a single-atom Cu tip, whose STM image is discussed in detail by the outlined method.

Assigning uncertainties in the inversion of NMR relaxation data.

PubMed

Parker, Robert L; Song, Yi-Qaio

2005-06-01

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

Classical density-functional theory of inhomogeneous water including explicit molecular structure and nonlinear dielectric response.

PubMed

Lischner, Johannes; Arias, T A

2010-02-11

We present an accurate free-energy functional for liquid water written in terms of a set of effective potential fields in which fictitious noninteracting water molecules move. The functional contains an exact expression of the entropy of noninteracting molecules and thus provides an ideal starting point for the inclusion of complex intermolecular interactions which depend on the orientation of the interacting molecules. We show how an excess free-energy functional can be constructed to reproduce the following properties of water: the dielectric response; the experimental site-site correlation functions; the surface tension; the bulk modulus of the liquid and the variation of this modulus with pressure; the density of the liquid and the vapor phase; and liquid-vapor coexistence. As a demonstration, we present results for the application of this theory to the behavior of liquid water in a parallel plate capacitor. In particular, we make predictions for the dielectric response of water in the nonlinear regime, finding excellent agreement with known data.

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

Azadi, Sam, E-mail: s.azadi@ucl.ac.uk; Cohen, R. E.

We report an accurate study of interactions between benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory using different van der Waals functionals. In our quantum Monte Carlo (QMC) calculations, we use accurate correlated trial wave functions including three-body Jastrow factors and backflow transformations. We consider two benzene molecules in the parallel displaced geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimalmore » VMC and DMC binding energies of −2.3(4) and −2.7(3) kcal/mol, respectively. The best estimate of the coupled-cluster theory through perturbative triplets/complete basis set limit is −2.65(2) kcal/mol [Miliordos et al., J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, comparable to results from the best quantum chemistry methods.« less

Density-functional theory for internal magnetic fields

NASA Astrophysics Data System (ADS)

Tellgren, Erik I.

2018-01-01

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

Framing anomaly in the effective theory of the fractional quantum Hall effect.

PubMed

Gromov, Andrey; Cho, Gil Young; You, Yizhi; Abanov, Alexander G; Fradkin, Eduardo

2015-01-09

We consider the geometric part of the effective action for the fractional quantum Hall effect (FQHE). It is shown that accounting for the framing anomaly of the quantum Chern-Simons theory is essential to obtain the correct gravitational linear response functions. In the lowest order in gradients, the linear response generating functional includes Chern-Simons, Wen-Zee, and gravitational Chern-Simons terms. The latter term has a contribution from the framing anomaly which fixes the value of thermal Hall conductivity and contributes to the Hall viscosity of the FQH states on a sphere. We also discuss the effects of the framing anomaly on linear responses for non-Abelian FQH states.

Multiphase aluminum equations of state via density functional theory

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

Sjostrom, Travis; Crockett, Scott; Rudin, Sven

2016-10-03

We have performed density functional theory (DFT) based calculations for aluminum in extreme conditions of both pressure and temperature, up to five times compressed ambient density, and over 1 000 000 K in temperature. In order to cover such a domain, DFT methods including phonon calculations, quantum molecular dynamics, and orbital-free DFT are employed. Our results are then used to construct a SESAME equation of state for the aluminum 1100 alloy, encompassing the fcc, hcp, and bcc solid phases as well as the liquid regime. We also provide extensive comparison with experiment, and based on this we also provide amore » slightly modified equation of state for the aluminum 6061 alloy.« less

Tsallis non-extensive statistics and solar wind plasma complexity

NASA Astrophysics Data System (ADS)

Pavlos, G. P.; Iliopoulos, A. C.; Zastenker, G. N.; Zelenyi, L. M.; Karakatsanis, L. P.; Riazantseva, M. O.; Xenakis, M. N.; Pavlos, E. G.

2015-03-01

This article presents novel results revealing non-equilibrium phase transition processes in the solar wind plasma during a strong shock event, which took place on 26th September 2011. Solar wind plasma is a typical case of stochastic spatiotemporal distribution of physical state variables such as force fields (B → , E →) and matter fields (particle and current densities or bulk plasma distributions). This study shows clearly the non-extensive and non-Gaussian character of the solar wind plasma and the existence of multi-scale strong correlations from the microscopic to the macroscopic level. It also underlines the inefficiency of classical magneto-hydro-dynamic (MHD) or plasma statistical theories, based on the classical central limit theorem (CLT), to explain the complexity of the solar wind dynamics, since these theories include smooth and differentiable spatial-temporal functions (MHD theory) or Gaussian statistics (Boltzmann-Maxwell statistical mechanics). On the contrary, the results of this study indicate the presence of non-Gaussian non-extensive statistics with heavy tails probability distribution functions, which are related to the q-extension of CLT. Finally, the results of this study can be understood in the framework of modern theoretical concepts such as non-extensive statistical mechanics (Tsallis, 2009), fractal topology (Zelenyi and Milovanov, 2004), turbulence theory (Frisch, 1996), strange dynamics (Zaslavsky, 2002), percolation theory (Milovanov, 1997), anomalous diffusion theory and anomalous transport theory (Milovanov, 2001), fractional dynamics (Tarasov, 2013) and non-equilibrium phase transition theory (Chang, 1992).

Stochastic theory of fatigue corrosion

NASA Astrophysics Data System (ADS)

Hu, Haiyun

1999-10-01

A stochastic theory of corrosion has been constructed. The stochastic equations are described giving the transportation corrosion rate and fluctuation corrosion coefficient. In addition the pit diameter distribution function, the average pit diameter and the most probable pit diameter including other related empirical formula have been derived. In order to clarify the effect of stress range on the initiation and growth behaviour of pitting corrosion, round smooth specimen were tested under cyclic loading in 3.5% NaCl solution.

Neural correlates of concreteness in semantic categorization.

PubMed

Pexman, Penny M; Hargreaves, Ian S; Edwards, Jodi D; Henry, Luke C; Goodyear, Bradley G

2007-08-01

In some contexts, concrete words (CARROT) are recognized and remembered more readily than abstract words (TRUTH). This concreteness effect has historically been explained by two theories of semantic representation: dual-coding [Paivio, A. Dual coding theory: Retrospect and current status. Canadian Journal of Psychology, 45, 255-287, 1991] and context-availability [Schwanenflugel, P. J. Why are abstract concepts hard to understand? In P. J. Schwanenflugel (Ed.), The psychology of word meanings (pp. 223-250). Hillsdale, NJ: Erlbaum, 1991]. Past efforts to adjudicate between these theories using functional magnetic resonance imaging have produced mixed results. Using event-related functional magnetic resonance imaging, we reexamined this issue with a semantic categorization task that allowed for uniform semantic judgments of concrete and abstract words. The participants were 20 healthy adults. Functional analyses contrasted activation associated with concrete and abstract meanings of ambiguous and unambiguous words. Results showed that for both ambiguous and unambiguous words, abstract meanings were associated with more widespread cortical activation than concrete meanings in numerous regions associated with semantic processing, including temporal, parietal, and frontal cortices. These results are inconsistent with both dual-coding and context-availability theories, as these theories propose that the representations of abstract concepts are relatively impoverished. Our results suggest, instead, that semantic retrieval of abstract concepts involves a network of association areas. We argue that this finding is compatible with a theory of semantic representation such as Barsalou's [Barsalou, L. W. Perceptual symbol systems. Behavioral & Brain Sciences, 22, 577-660, 1999] perceptual symbol systems, whereby concrete and abstract concepts are represented by similar mechanisms but with differences in focal content.

Quantum Field Theory in Two Dimensions: Light-front Versus Space-like Solutions

NASA Astrophysics Data System (ADS)

Martinovic̆, L'ubomír

2017-07-01

A few non-perturbative topics of quantum field theory in D=1+1 are studied in both the conventional (SL) and light-front (LF) versions. First, we give a concise review of the recently proposed quantization of the two-dimensional massless LF fields. The LF version of bosonization follows in a simple and natural way including the bosonized form of the Thirring model. As a further application, we demonstrate the closeness of the 2D massless LF quantum fields to conformal field theory (CFT). We calculate several correlation functions including those between the components of the LF energy-momentum tensor and derive the LF version of the Virasoro algebra. Using the Euclidean time variable, we can immediately transform calculated quantities to the (anti)holomorphic form. The results found are in agreement with those from CFT. Finally, we show that the proposed framework provides us with the elements needed for an independent LF study of exactly solvable models. We compute the non-perturbative correlation functions from the exact operator solution of the LF Thirring model and compare it to the analogous results in the SL theory. While the vacuum effects are automatically taken into account in the LF case, the non-trivial vacuum structure has to be incorported by an explicit diagonalization of the SL Hamiltonians, to obtain the equivalently complete solution.

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.

PubMed

Parrish, Robert M; Burns, Lori A; Smith, Daniel G A; Simmonett, Andrew C; DePrince, A Eugene; Hohenstein, Edward G; Bozkaya, Uğur; Sokolov, Alexander Yu; Di Remigio, Roberto; Richard, Ryan M; Gonthier, Jérôme F; James, Andrew M; McAlexander, Harley R; Kumar, Ashutosh; Saitow, Masaaki; Wang, Xiao; Pritchard, Benjamin P; Verma, Prakash; Schaefer, Henry F; Patkowski, Konrad; King, Rollin A; Valeev, Edward F; Evangelista, Francesco A; Turney, Justin M; Crawford, T Daniel; Sherrill, C David

2017-07-11

Psi4 is an ab initio electronic structure program providing methods such as Hartree-Fock, density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 release represents a major update meant to automate complex tasks, such as geometry optimization using complete-basis-set extrapolation or focal-point methods. Conversion of the top-level code to a Python module means that Psi4 can now be used in complex workflows alongside other Python tools. Several new features have been added with the aid of libraries providing easy access to techniques such as density fitting, Cholesky decomposition, and Laplace denominators. The build system has been completely rewritten to simplify interoperability with independent, reusable software components for quantum chemistry. Finally, a wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory, density-fitted coupled cluster with frozen natural orbitals, orbital-optimized perturbation and coupled-cluster methods (e.g., OO-MP2 and OO-LCCD), density-fitted multiconfigurational self-consistent field, density cumulant functional theory, algebraic-diagrammatic construction excited states, improvements to the geometry optimizer, and the "X2C" approach to relativistic corrections, among many other improvements.

Signal detection with criterion noise: applications to recognition memory.

PubMed

Benjamin, Aaron S; Diaz, Michael; Wee, Serena

2009-01-01

A tacit but fundamental assumption of the theory of signal detection is that criterion placement is a noise-free process. This article challenges that assumption on theoretical and empirical grounds and presents the noisy decision theory of signal detection (ND-TSD). Generalized equations for the isosensitivity function and for measures of discrimination incorporating criterion variability are derived, and the model's relationship with extant models of decision making in discrimination tasks is examined. An experiment evaluating recognition memory for ensembles of word stimuli revealed that criterion noise is not trivial in magnitude and contributes substantially to variance in the slope of the isosensitivity function. The authors discuss how ND-TSD can help explain a number of current and historical puzzles in recognition memory, including the inconsistent relationship between manipulations of learning and the isosensitivity function's slope, the lack of invariance of the slope with manipulations of bias or payoffs, the effects of aging on the decision-making process in recognition, and the nature of responding in remember-know decision tasks. ND-TSD poses novel, theoretically meaningful constraints on theories of recognition and decision making more generally, and provides a mechanism for rapprochement between theories of decision making that employ deterministic response rules and those that postulate probabilistic response rules.

Toward a social-ecological theory of forest macrosystems for improved ecosystem management

USGS Publications Warehouse

Kleindl, William J.; Stoy, Paul C.; Binford, Michael W.; Desai, Ankur R.; Dietze, Michael C.; Schultz, Courtney A.; Starr, Gregory; Staudhammer, Christina; Wood, David J. A.

2018-01-01

The implications of cumulative land-use decisions and shifting climate on forests, require us to integrate our understanding of ecosystems, markets, policy, and resource management into a social-ecological system. Humans play a central role in macrosystem dynamics, which complicates ecological theories that do not explicitly include human interactions. These dynamics also impact ecological services and related markets, which challenges economic theory. Here, we use two forest macroscale management initiatives to develop a theoretical understanding of how management interacts with ecological functions and services at these scales and how the multiple large-scale management goals work either in consort or conflict with other forest functions and services. We suggest that calling upon theories developed for organismal ecology, ecosystem ecology, and ecological economics adds to our understanding of social-ecological macrosystems. To initiate progress, we propose future research questions to add rigor to macrosystem-scale studies: (1) What are the ecosystem functions that operate at macroscales, their necessary structural components, and how do we observe them? (2) How do systems at one scale respond if altered at another scale? (3) How do we both effectively measure these components and interactions, and communicate that information in a meaningful manner for policy and management across different scales?

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

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

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

The Adaptive Calibration Model of stress responsivity

PubMed Central

Ellis, Bruce J.; Shirtcliff, Elizabeth A.

2010-01-01

This paper presents the Adaptive Calibration Model (ACM), an evolutionary-developmental theory of individual differences in the functioning of the stress response system. The stress response system has three main biological functions: (1) to coordinate the organism’s allostatic response to physical and psychosocial challenges; (2) to encode and filter information about the organism’s social and physical environment, mediating the organism’s openness to environmental inputs; and (3) to regulate the organism’s physiology and behavior in a broad range of fitness-relevant areas including defensive behaviors, competitive risk-taking, learning, attachment, affiliation and reproductive functioning. The information encoded by the system during development feeds back on the long-term calibration of the system itself, resulting in adaptive patterns of responsivity and individual differences in behavior. Drawing on evolutionary life history theory, we build a model of the development of stress responsivity across life stages, describe four prototypical responsivity patterns, and discuss the emergence and meaning of sex differences. The ACM extends the theory of biological sensitivity to context (BSC) and provides an integrative framework for future research in the field. PMID:21145350

Dynamical density functional theory for arbitrary-shape colloidal fluids including inertia and hydrodynamic interactions

NASA Astrophysics Data System (ADS)

Duran-Olivencia, Miguel A.; Goddard, Ben; Kalliadasis, Serafim

2015-11-01

Over the last few decades the classical density-functional theory (DFT) and its dynamic extensions (DDFTs) have become a remarkably powerful tool in the study of colloidal fluids. Recently there has been extensive research to generalise all previous DDFTs finally yielding a general DDFT equation (for spherical particles) which takes into account both inertia and hydrodynamic interactions (HI) which strongly influence non-equilibrium properties. The present work will be devoted to a further generalisation of such a framework to systems of anisotropic particles. To this end, the kinetic equation for the Brownian particle distribution function is derived starting from the Liouville equation and making use of Zwanzig's projection-operator techniques. By averaging over all but one particle, a DDFT equation is finally obtained with some similarities to that for spherical colloids. However, there is now an inevitable translational-rotational coupling which affects the diffusivity of asymmetric particles. Lastly, in the overdamped (high friction) limit the theory is notably simplified leading to a DDFT equation which agrees with previous derivations. We acknowledge financial support from European Research Council via Advanced Grant No. 247031.

Force Field Accelerated Density Functional Theory Molecular Dynamics for Simulation of Reactive Systems at Extreme Conditions

NASA Astrophysics Data System (ADS)

Lindsey, Rebecca; Goldman, Nir; Fried, Laurence

2017-06-01

Atomistic modeling of chemistry at extreme conditions remains a challenge, despite continuing advances in computing resources and simulation tools. While first principles methods provide a powerful predictive tool, the time and length scales associated with chemistry at extreme conditions (ns and μm, respectively) largely preclude extension of such models to molecular dynamics. In this work, we develop a simulation approach that retains the accuracy of density functional theory (DFT) while decreasing computational effort by several orders of magnitude. We generate n-body descriptions for atomic interactions by mapping forces arising from short density functional theory (DFT) trajectories on to simple Chebyshev polynomial series. We examine the importance of including greater than 2-body interactions, model transferability to different state points, and discuss approaches to ensure smooth and reasonable model shape outside of the distance domain sampled by the DFT training set. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Feynman perturbation expansion for the price of coupon bond options and swaptions in quantum finance. I. Theory

NASA Astrophysics Data System (ADS)

Baaquie, Belal E.

2007-01-01

European options on coupon bonds are studied in a quantum field theory model of forward interest rates. Swaptions are briefly reviewed. An approximation scheme for the coupon bond option price is developed based on the fact that the volatility of the forward interest rates is a small quantity. The field theory for the forward interest rates is Gaussian, but when the payoff function for the coupon bond option is included it makes the field theory nonlocal and nonlinear. A perturbation expansion using Feynman diagrams gives a closed form approximation for the price of coupon bond option. A special case of the approximate bond option is shown to yield the industry standard one-factor HJM formula with exponential volatility.

Feynman perturbation expansion for the price of coupon bond options and swaptions in quantum finance. I. Theory.

PubMed

Baaquie, Belal E

2007-01-01

European options on coupon bonds are studied in a quantum field theory model of forward interest rates. Swaptions are briefly reviewed. An approximation scheme for the coupon bond option price is developed based on the fact that the volatility of the forward interest rates is a small quantity. The field theory for the forward interest rates is Gaussian, but when the payoff function for the coupon bond option is included it makes the field theory nonlocal and nonlinear. A perturbation expansion using Feynman diagrams gives a closed form approximation for the price of coupon bond option. A special case of the approximate bond option is shown to yield the industry standard one-factor HJM formula with exponential volatility.

Development and application of a 2-electron reduced density matrix approach to electron transport via molecular junctions

NASA Astrophysics Data System (ADS)

Hoy, Erik P.; Mazziotti, David A.; Seideman, Tamar

2017-11-01

Can an electronic device be constructed using only a single molecule? Since this question was first asked by Aviram and Ratner in the 1970s [Chem. Phys. Lett. 29, 277 (1974)], the field of molecular electronics has exploded with significant experimental advancements in the understanding of the charge transport properties of single molecule devices. Efforts to explain the results of these experiments and identify promising new candidate molecules for molecular devices have led to the development of numerous new theoretical methods including the current standard theoretical approach for studying single molecule charge transport, i.e., the non-equilibrium Green's function formalism (NEGF). By pairing this formalism with density functional theory (DFT), a wide variety of transport problems in molecular junctions have been successfully treated. For some systems though, the conductance and current-voltage curves predicted by common DFT functionals can be several orders of magnitude above experimental results. In addition, since density functional theory relies on approximations to the exact exchange-correlation functional, the predicted transport properties can show significant variation depending on the functional chosen. As a first step to addressing this issue, the authors have replaced density functional theory in the NEGF formalism with a 2-electron reduced density matrix (2-RDM) method, creating a new approach known as the NEGF-RDM method. 2-RDM methods provide a more accurate description of electron correlation compared to density functional theory, and they have lower computational scaling compared to wavefunction based methods of similar accuracy. Additionally, 2-RDM methods are capable of capturing static electron correlation which is untreatable by existing NEGF-DFT methods. When studying dithiol alkane chains and dithiol benzene in model junctions, the authors found that the NEGF-RDM predicts conductances and currents that are 1-2 orders of magnitude below those of B3LYP and M06 DFT functionals. This suggests that the NEGF-RDM method could be a viable alternative to NEGF-DFT for molecular junction calculations.

[The contribution of systems theory and "existential integrative psychotherapy" to the relationship of the concepts "endogenous", "exogenous", "psychogenic", and "sociogenic" in psychic disorders].

PubMed

Bühler, K E; Wyss, D

1980-01-01

Proof is given that the "atomistic" concepts of sickness lead to insolvable contradictions of methodic and logic origin. In this study these contradictions are exemplified and critically analysed, and historical aspects are included. We then propose the dimensions "Interior--Exterior" and "Psychogenous--Somatogeneous" as an heuristic model, dimensions on which any sickness is to be located according to its basic causes. The General System Theory had developed a new formal concept of sickness based on a relatively complete and integral vision of the human being. Nevertheless, the constructs of the General System Theory remain incomplete as they include only objects and their relations, never individual subjects. Wyss however has established explicitely an anthropology of the subject which he connects with his communication orientated concept of sickness. This concept does not judge sickness to be contradictory to health, but both, sickness and health together, form a functional whole on a higher level of abstraction. On this level the organism and its functions, the "interior", represent an inherent component of the "exterior". "Interior" and "exterior"--differentiated in various items--attempt to establish an equilibrium that is always in danger of being desquilibrized.

Impulsivity and the Modular Organization of Resting-State Neural Networks

PubMed Central

Davis, F. Caroline; Knodt, Annchen R.; Sporns, Olaf; Lahey, Benjamin B.; Zald, David H.; Brigidi, Bart D.; Hariri, Ahmad R.

2013-01-01

Impulsivity is a complex trait associated with a range of maladaptive behaviors, including many forms of psychopathology. Previous research has implicated multiple neural circuits and neurotransmitter systems in impulsive behavior, but the relationship between impulsivity and organization of whole-brain networks has not yet been explored. Using graph theory analyses, we characterized the relationship between impulsivity and the functional segregation (“modularity”) of the whole-brain network architecture derived from resting-state functional magnetic resonance imaging (fMRI) data. These analyses revealed remarkable differences in network organization across the impulsivity spectrum. Specifically, in highly impulsive individuals, regulatory structures including medial and lateral regions of the prefrontal cortex were isolated from subcortical structures associated with appetitive drive, whereas these brain areas clustered together within the same module in less impulsive individuals. Further exploration of the modular organization of whole-brain networks revealed novel shifts in the functional connectivity between visual, sensorimotor, cortical, and subcortical structures across the impulsivity spectrum. The current findings highlight the utility of graph theory analyses of resting-state fMRI data in furthering our understanding of the neurobiological architecture of complex behaviors. PMID:22645253

Anaerobic Digestion I. Sludge Treatment and Disposal Course #166. Instructor's Guide [and] Student Workbook.

ERIC Educational Resources Information Center

Arasmith, E. E.

This lesson is the first of a two-part series on anaerobic digestion. Topics discussed include the five basic functions of an anaerobic digester, basic theory of the biological processes involved, basic equipment necessary for digestion, and the products of digestion. The lesson includes an instructor's guide and student workbook. The instructor's…

The Coulomb Branch of 3d N= 4 Theories

NASA Astrophysics Data System (ADS)

Bullimore, Mathew; Dimofte, Tudor; Gaiotto, Davide

2017-09-01

We propose a construction for the quantum-corrected Coulomb branch of a general 3d gauge theory with N=4 supersymmetry, in terms of local coordinates associated with an abelianized theory. In a fixed complex structure, the holomorphic functions on the Coulomb branch are given by expectation values of chiral monopole operators. We construct the chiral ring of such operators, using equivariant integration over BPS moduli spaces. We also quantize the chiral ring, which corresponds to placing the 3d theory in a 2d Omega background. Then, by unifying all complex structures in a twistor space, we encode the full hyperkähler metric on the Coulomb branch. We verify our proposals in a multitude of examples, including SQCD and linear quiver gauge theories, whose Coulomb branches have alternative descriptions as solutions to Bogomolnyi and/or Nahm equations.

van der Waals forces in density functional theory: a review of the vdW-DF method

DOE PAGES

Berland, Kristian; Cooper, Valentino R.; Lee, Kyuho; ...

2015-05-15

We review a density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology. The insights that led to the construction of the Rutgers–Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only formore » dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.« less

Density functional theory calculations of 95Mo NMR parameters in solid-state compounds.

PubMed

Cuny, Jérôme; Furet, Eric; Gautier, Régis; Le Pollès, Laurent; Pickard, Chris J; d'Espinose de Lacaillerie, Jean-Baptiste

2009-12-21

The application of periodic density functional theory-based methods to the calculation of (95)Mo electric field gradient (EFG) and chemical shift (CS) tensors in solid-state molybdenum compounds is presented. Calculations of EFG tensors are performed using the projector augmented-wave (PAW) method. Comparison of the results with those obtained using the augmented plane wave + local orbitals (APW+lo) method and with available experimental values shows the reliability of the approach for (95)Mo EFG tensor calculation. CS tensors are calculated using the recently developed gauge-including projector augmented-wave (GIPAW) method. This work is the first application of the GIPAW method to a 4d transition-metal nucleus. The effects of ultra-soft pseudo-potential parameters, exchange-correlation functionals and structural parameters are precisely examined. Comparison with experimental results allows the validation of this computational formalism.

First-Principle Calculation of Quasiparticle Excitations and Optical Absorption in NiO

NASA Astrophysics Data System (ADS)

Li, Je-Luen; Rignanese, Gian-Marco; Louie, Steven G.

2001-03-01

We present a first-principle study of the quasiparticle excitations and optical absorption spectrum in NiO. The ground state electronic structure is calculated with the generalized gradient approximation in density functional theory and ab initio pseudopotential. The quasiparticle energies are then computed employing the GW approximation. In addition to comparing to photoemisson result, comparison between the measured and calculated complex dielectric function helps to identify the onset of excitations in this system. We illustrate some subtleties of pseudopotential calculations: the effect of including 3 s and 3p electrons in Ni pseudopotential; the difference between using velocity and momentum operators in the RPA dielectric function. Finally, we discuss a recent effort to solve the Bethe-Salpeter equation for the optical spectrum in this spin polarized system to address the remaining discrepancy between theory and experiment.

A Modified Kirchhoff plate theory for Free Vibration analysis of functionally graded material plates using meshfree method

NASA Astrophysics Data System (ADS)

Nguyen Van Do, Vuong

2018-04-01

In this paper, a modified Kirchhoff theory is presented for free vibration analyses of functionally graded material (FGM) plate based on modified radial point interpolation method (RPIM). The shear deformation effects are taken account into modified theory to ignore the locking phenomenon of thin plates. Due to the proposed refined plate theory, the number of independent unknowns reduces one variable and exists with four degrees of freedom per node. The simulated free vibration results employed by the modified RPIM are compared with the other analytical solutions to verify the effectiveness and the accuracy of the developed mesh-free method. Detail parametric studies of the proposed method are then conducted including the effectiveness of thickness ratio, boundary condition and material inhomogeneity on the sample problems of square plates. Results illustrated that the modified mesh-free RPIM can effectively predict the numerical calculation as compared to the exact solutions. The obtained numerical results are indicated that the proposed method are stable and well accurate prediction to evaluate with other published analyses.

Full-band quantum simulation of electron devices with the pseudopotential method: Theory, implementation, and applications

NASA Astrophysics Data System (ADS)

Pala, M. G.; Esseni, D.

2018-03-01

This paper presents the theory, implementation, and application of a quantum transport modeling approach based on the nonequilibrium Green's function formalism and a full-band empirical pseudopotential Hamiltonian. We here propose to employ a hybrid real-space/plane-wave basis that results in a significant reduction of the computational complexity compared to a full plane-wave basis. To this purpose, we provide a theoretical formulation in the hybrid basis of the quantum confinement, the self-energies of the leads, and the coupling between the device and the leads. After discussing the theory and the implementation of the new simulation methodology, we report results for complete, self-consistent simulations of different electron devices, including a silicon Esaki diode, a thin-body silicon field effect transistor (FET), and a germanium tunnel FET. The simulated transistors have technologically relevant geometrical features with a semiconductor film thickness of about 4 nm and a channel length ranging from 10 to 17 nm. We believe that the newly proposed formalism may find applications also in transport models based on ab initio Hamiltonians, as those employed in density functional theory methods.

Accurate Ionization Energies for Mononuclear Copper Complexes Remain a Challenge for Density Functional Theory.

PubMed

Dereli, Büsra; Ortuño, Manuel A; Cramer, Christopher J

2018-04-17

Copper is ubiquitous and its one-electron redox chemistry is central to many catalytic processes. Modeling such chemistry requires electronic structure methods capable of the accurate prediction of ionization energies (IEs) for compounds including copper in different oxidation states and supported by various ligands. Herein, we estimate IEs for 12 mononuclear Cu species previously reported in the literature by using 21 modern density functionals and the DLPNO-CCSD(T) wave function theory model; we consider extrapolated values of the latter to provide reference values of acceptable accuracy. Our results reveal a considerable diversity in functional performance. Although there is nearly always at least one functional that performs well for any given species, there are none that do so for every member of the test set, and certain cases are particularly pathological. Over the entire test set, the SOGGA11-X functional performs best with a mean unsigned error (MUE) of 0.22 eV. PBE0, ωB97X-D, CAM-B3LYP, M11-L, B3LYP, and M11 exhibit MUEs ranging between 0.23 and 0.34 eV. When including relativistic effects with the zero-order regular approximation, ωB97X-D, CAM-B3LYP, and PBE0 are found to provide the best accuracy. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Theory of Mind Impairments in Women With Cocaine Addiction.

PubMed

Sanvicente-Vieira, Breno; Kluwe-Schiavon, Bruno; Corcoran, Rhiannon; Grassi-Oliveira, Rodrigo

2017-03-01

This study investigates the Theory of Mind performance of female cocaine-dependent users (CDUs) and possible associations between theory of mind performance and features of cocaine use. Sixty women controlled for age, education, individual income, and IQ participated in this study: 30 in the CDU group and 30 in the healthy control group. Participants were assessed for theory of mind with the Reading the Mind in the Eyes Test (RMET), a test of understanding of first-order and second-order false beliefs, and the Hinting task. Drug use parameters, clinical symptoms, and neuropsychological functioning were also assessed. Analyses of covariance indicated Theory of Mind impairments in negative mental states within the RMET and second-order false-belief understanding of Theory of Mind stories. In addition, Theory of Mind impairment was associated with drug use characteristics, including craving and number of hospitalizations. High-demand Theory of Mind is suggested to be impaired in CDU women, and the deficits appear to be related to drug addiction severity. We found associations between Theory of Mind deficits and worse clinical and social outcomes.

Velocity ratio and its application to predicting velocities

USGS Publications Warehouse

Lee, Myung W.

2003-01-01

The velocity ratio of water-saturated sediment derived from the Biot-Gassmann theory depends mainly on the Biot coefficient?a property of dry rock?for consolidated sediments with porosity less than the critical porosity. With this theory, the shear moduli of dry sediments are the same as the shear moduli of water-saturated sediments. Because the velocity ratio depends on the Biot coefficient explicitly, Biot-Gassmann theory accurately predicts velocity ratios with respect to differential pressure for a given porosity. However, because the velocity ratio is weakly related to porosity, it is not appropriate to investigate the velocity ratio with respect to porosity (f). A new formulation based on the assumption that the velocity ratio is a function of (1?f)n yields a velocity ratio that depends on porosity, but not on the Biot coefficient explicitly. Unlike the Biot-Gassmann theory, the shear moduli of water-saturated sediments depend not only on the Biot coefficient but also on the pore fluid. This nonclassical behavior of the shear modulus of water-saturated sediment is speculated to be an effect of interaction between fluid and the solid matrix, resulting in softening or hardening of the rock frame and an effect of velocity dispersion owing to local fluid flow. The exponent n controls the degree of softening/hardening of the formation. Based on laboratory data measured near 1 MHz, this theory is extended to include the effect of differential pressure on the velocity ratio by making n a function of differential pressure and consolidation. However, the velocity dispersion and anisotropy are not included in the formulation.

The essential role of social theory in qualitative public health research.

PubMed

Willis, Karen; Daly, Jeanne; Kealy, Michelle; Small, Rhonda; Koutroulis, Glenda; Green, Julie; Gibbs, Lisa; Thomas, Samantha

2007-10-01

To define the role of social theory and examine how research studies using qualitative methods can use social theory to generalize their results beyond the setting of the study or to other social groups. The assumptions underlying public health research using qualitative methods derive from a range of social theories that include conflict theory, structural functionalism, symbolic interactionism, the sociology of knowledge and feminism. Depending on the research problem, these and other social theories provide conceptual tools and models for constructing a suitable research framework, and for collecting and analysing data. In combination with the substantive health literature, the theoretical literature provides the conceptual bridge that links the conclusions of the study to other social groups and settings. While descriptive studies using qualitative research methods can generate important insights into social experience, the use of social theory in the construction and conduct of research enables researchers to extrapolate their findings to settings and groups broader than the ones in which the research was conducted.

Continuum theory of gene expression waves during vertebrate segmentation.

PubMed

Jörg, David J; Morelli, Luis G; Soroldoni, Daniele; Oates, Andrew C; Jülicher, Frank

2015-09-01

The segmentation of the vertebrate body plan during embryonic development is a rhythmic and sequential process governed by genetic oscillations. These genetic oscillations give rise to traveling waves of gene expression in the segmenting tissue. Here we present a minimal continuum theory of vertebrate segmentation that captures the key principles governing the dynamic patterns of gene expression including the effects of shortening of the oscillating tissue. We show that our theory can quantitatively account for the key features of segmentation observed in zebrafish, in particular the shape of the wave patterns, the period of segmentation and the segment length as a function of time.

Continuum theory of gene expression waves during vertebrate segmentation

PubMed Central

Jörg, David J; Morelli, Luis G; Soroldoni, Daniele; Oates, Andrew C; Jülicher, Frank

2015-01-01

Abstract The segmentation of the vertebrate body plan during embryonic development is a rhythmic and sequential process governed by genetic oscillations. These genetic oscillations give rise to traveling waves of gene expression in the segmenting tissue. Here we present a minimal continuum theory of vertebrate segmentation that captures the key principles governing the dynamic patterns of gene expression including the effects of shortening of the oscillating tissue. We show that our theory can quantitatively account for the key features of segmentation observed in zebrafish, in particular the shape of the wave patterns, the period of segmentation and the segment length as a function of time. PMID:28725158

Ab initio quantum chemistry: methodology and applications.

PubMed

Friesner, Richard A

2005-05-10

This Perspective provides an overview of state-of-the-art ab initio quantum chemical methodology and applications. The methods that are discussed include coupled cluster theory, localized second-order Moller-Plesset perturbation theory, multireference perturbation approaches, and density functional theory. The accuracy of each approach for key chemical properties is summarized, and the computational performance is analyzed, emphasizing significant advances in algorithms and implementation over the past decade. Incorporation of a condensed-phase environment by means of mixed quantum mechanical/molecular mechanics or self-consistent reaction field techniques, is presented. A wide range of illustrative applications, focusing on materials science and biology, are discussed briefly.

How to improve medical education website design.

PubMed

Sisson, Stephen D; Hill-Briggs, Felicia; Levine, David

2010-04-21

The Internet provides a means of disseminating medical education curricula, allowing institutions to share educational resources. Much of what is published online is poorly planned, does not meet learners' needs, or is out of date. Applying principles of curriculum development, adult learning theory and educational website design may result in improved online educational resources. Key steps in developing and implementing an education website include: 1) Follow established principles of curriculum development; 2) Perform a needs assessment and repeat the needs assessment regularly after curriculum implementation; 3) Include in the needs assessment targeted learners, educators, institutions, and society; 4) Use principles of adult learning and behavioral theory when developing content and website function; 5) Design the website and curriculum to demonstrate educational effectiveness at an individual and programmatic level; 6) Include a mechanism for sustaining website operations and updating content over a long period of time. Interactive, online education programs are effective for medical training, but require planning, implementation, and maintenance that follow established principles of curriculum development, adult learning, and behavioral theory.

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

PubMed

Peverati, Roberto; Truhlar, Donald G

2014-03-13

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

Structure constant of twist-2 light-ray operators in the Regge limit

DOE PAGES

Balitsky, Ian; Kazakov, Vladimir; Sobko, Evgeny

2016-03-11

We compute the correlation function of three twist-2 operators in N = 4 SYM in the leading BFKL approximation at any N c. In this limit, the result is applicable to other gauge theories, including QCD.

Functional Analytic Psychotherapy as an Adjunct to Cognitive-Behavioral Treatments for Posttraumatic Stress Disorder: Theory and Application in a Single Case Design

ERIC Educational Resources Information Center

Pedersen, Eric R.; Callaghan, Glenn M.; Prins, Annabel; Nguyen, Hong; Tsai, Mavis

2012-01-01

Evidence-based treatments for Posttraumatic Stress Disorder (PTSD) may be enhanced by Functional Analytic Psychotherapy (FAP; Kohlenberg & Tsai, 1991; Tsai et al., 2009). As PTSD can include a variety of problems with interpersonal relationships (e.g., trust of others), manualized treatments may not afford clinicians enough time and flexibility to…

A system of three-dimensional complex variables

NASA Technical Reports Server (NTRS)

Martin, E. Dale

1986-01-01

Some results of a new theory of multidimensional complex variables are reported, including analytic functions of a three-dimensional (3-D) complex variable. Three-dimensional complex numbers are defined, including vector properties and rules of multiplication. The necessary conditions for a function of a 3-D variable to be analytic are given and shown to be analogous to the 2-D Cauchy-Riemann equations. A simple example also demonstrates the analogy between the newly defined 3-D complex velocity and 3-D complex potential and the corresponding ordinary complex velocity and complex potential in two dimensions.

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.

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.

Cyclotron maser instability and its applications

NASA Astrophysics Data System (ADS)

Wu, C. S.

The possible application of cyclotron maser theory to a variety of radio sources is considered, with special attention given to the theory of auroral kilometric radiation (AKR) of Wu and Lee (1979). The AKR model assumes a loss-cone distribution function for the reflected electrons, along with the depletion of low-energy electrons by the parallel electric field. Other topics considered include fundamental AKR, second-harmonic AKR, the generation of Z-mode radiation, and the application of maser instability to other sources than AKR.

Normal loads program for aerodynamic lifting surface theory. [evaluation of spanwise and chordwise loading distributions

NASA Technical Reports Server (NTRS)

Medan, R. T.; Ray, K. S.

1974-01-01

A description of and users manual are presented for a U.S.A. FORTRAN 4 computer program which evaluates spanwise and chordwise loading distributions, lift coefficient, pitching moment coefficient, and other stability derivatives for thin wings in linearized, steady, subsonic flow. The program is based on a kernel function method lifting surface theory and is applicable to a large class of planforms including asymmetrical ones and ones with mixed straight and curved edges.

Theory of fiber-optic, evanescent-wave spectroscopy and sensors

NASA Astrophysics Data System (ADS)

Messica, A.; Greenstein, A.; Katzir, A.

1996-05-01

A general theory for fiber-optic, evanescent-wave spectroscopy and sensors is presented for straight, uncladded, step-index, multimode fibers. A three-dimensional model is formulated within the framework of geometric optics. The model includes various launching conditions, input and output end-face Fresnel transmission losses, multiple Fresnel reflections, bulk absorption, and evanescent-wave absorption. An evanescent-wave sensor response is analyzed as a function of externally controlled parameters such as coupling angle, f number, fiber length, and diameter. Conclusions are drawn for several experimental apparatuses.

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.

A Measurement of AFIT Contracting and Acquisition Management Program Usefulness as Perceived by Graduates and Their Supervisors.

DTIC Science & Technology

1982-09-01

21 functions. The legal category covers the business, commer- cial and contract law fields, including patents and royalties, technical data, claims...Course Rankings Question # Subject Area Median Rank 55,56,59 Contract Management Theory 7.0 1 53,54 Contract Law 6.5 2 So Contracting & Acquis. Mgt...respondents ranked Contract Management Theory as the most useful course among all courses in the AFIT CAM curriculum. Graduates ranked Contract Law as

Group-theoretical analysis of two-dimensional hexagonal materials

NASA Astrophysics Data System (ADS)

Minami, Susumu; Sugita, Itaru; Tomita, Ryosuke; Oshima, Hiroyuki; Saito, Mineo

2017-10-01

Two-dimensional hexagonal materials such as graphene and silicene have highly symmetric crystal structures and Dirac cones at the K point, which induce novel electronic properties. In this report, we calculate their electronic structures by using density functional theory and analyze their band structures on the basis of the group theory. Dirac cones frequently appear when the symmetry at the K point is high; thus, two-dimensional irreducible representations are included. We discuss the relationship between symmetry and the appearance of the Dirac cone.

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.

Diagrammatic expansion for positive density-response spectra: Application to the electron gas

NASA Astrophysics Data System (ADS)

Uimonen, A.-M.; Stefanucci, G.; Pavlyukh, Y.; van Leeuwen, R.

2015-03-01

In a recent paper [Phys. Rev. B 90, 115134 (2014), 10.1103/PhysRevB.90.115134] we put forward a diagrammatic expansion for the self-energy which guarantees the positivity of the spectral function. In this work we extend the theory to the density-response function. We write the generic diagram for the density-response spectrum as the sum of "partitions." In a partition the original diagram is evaluated using time-ordered Green's functions on the left half of the diagram, antitime-ordered Green's functions on the right half of the diagram, and lesser or greater Green's function gluing the two halves. As there exists more than one way to cut a diagram in two halves, to every diagram corresponds more than one partition. We recognize that the most convenient diagrammatic objects for constructing a theory of positive spectra are the half-diagrams. Diagrammatic approximations obtained by summing the squares of half-diagrams do indeed correspond to a combination of partitions which, by construction, yield a positive spectrum. We develop the theory using bare Green's functions and subsequently extend it to dressed Green's functions. We further prove a connection between the positivity of the spectral function and the analytic properties of the polarizability. The general theory is illustrated with several examples and then applied to solve the long-standing problem of including vertex corrections without altering the positivity of the spectrum. In fact already the first-order vertex diagram, relevant to the study of gradient expansion, Friedel oscillations, etc., leads to spectra which are negative in certain frequency domain. We find that the simplest approximation to cure this deficiency is given by the sum of the zeroth-order bubble diagram, the first-order vertex diagram, and a partition of the second-order ladder diagram. We evaluate this approximation in the three-dimensional homogeneous electron gas and show the positivity of the spectrum for all frequencies and densities.

Hole localization in Fe2O3 from density functional theory and wave-function-based methods

NASA Astrophysics Data System (ADS)

Ansari, Narjes; Ulman, Kanchan; Camellone, Matteo Farnesi; Seriani, Nicola; Gebauer, Ralph; Piccinin, Simone

2017-08-01

Hematite (α -Fe2O3 ) is a promising photocatalyst material for water splitting, where photoinduced holes lead to the oxidation of water and the release of molecular oxygen. In this work, we investigate the properties of holes in hematite using density functional theory (DFT) calculations with hybrid functionals. We find that holes form small polarons and, depending on the fraction of exact exchange included in the PBE0 functional, the site where the holes localize changes from Fe to O. We find this result to be independent of the size and structure of the system: small Fe2O3 clusters with tetrahedral coordination, larger clusters with octahedral coordination, Fe2O3 (001) surfaces in contact with water, and bulk Fe2O3 display a very similar behavior in terms of hole localization as a function of the fraction of exact exchange. We then use wave-function-based methods such as coupled cluster with single and double excitations and Møller-Plesset second-order perturbation theory applied on a cluster model of Fe2O3 to shed light on which of the two solutions is correct. We find that these high-level quantum chemistry methods suggest holes in hematite are localized on oxygen atoms. We also explore the use of the DFT +U approach as a computationally convenient way to overcome the known limitations of generalized gradient approximation functionals and recover a gap in line with experiments and hole localization on oxygen in agreement with quantum chemistry methods.

Stability of the guanine endoperoxide intermediate: a computational challenge for density functional theory.

PubMed

Grüber, Raymond; Monari, Antonio; Dumont, Elise

2014-12-11

The addition of singlet molecular oxygen (1)O2 onto guanine is a most important and deleterious reaction in biological damage. We assess the efficiency of density functional theory for evaluating the respective stabilities of two intermediates that can form upon (1)O2 addition: a charge-separated adduct with a peroxide anion at the C8 position of guanine, and the corresponding cyclic endoperoxide across the 4,8-bond, of the imidazole ring. The reference post Hartree-Fock SCS-MP3/aug-cc-pVTZ//MP2/DZP++ level of theory provides an unambiguous assignment in favor of the endoperoxide intermediate, based on implicitly solvated structures, by -8.0 kcal·mol(-1). This value is taken as the reference for a systematic and extended benchmarck performed on 58 exchange--correlation functionals. While B3LYP remains commonly used for studying oxidative DNA lesions, we prove that the stability of the peroxide anion is overestimated by this functional, but also by other commonly used exchange-correlation functionals. The significant error (ca. +3 kcal·mol(-1) over a representative set of 58 functionals) arises from overdelocalization but also from the description of the dynamic correlation by the density functional. The significantly improved performance of several recently proposed functionals, including range-separated hybrids such as LC-BLYP, is outlined. We believe that our results will be of great help to further studies on the versatile chemistry of singlet oxygen-induced DNA damage, where complex reaction mechanisms are required to be depicted at a quantum level.

Quantifying vorticity in magnetic particle suspensions driven by symmetric and asymmetric multiaxial fields.

DOE PAGES

Martin, James E.; Solis, Kyle Jameson

2015-08-07

We recently reported two methods of inducing vigorous fluid vorticity in magnetic particle suspensions. The first method employs symmetry-breaking rational fields. These fields are comprised of two orthogonal ac components whose frequencies form a rational number and an orthogonal dc field that breaks the symmetry of the biaxial ac field to create the parity required to induce deterministic vorticity. The second method is based on rational triads, which are fields comprised of three orthogonal ac components whose frequency ratios are rational (e.g., 1 : 2 : 3). For each method a symmetry theory has been developed that enables the predictionmore » of the direction and sign of vorticity as functions of the field frequencies and phases. However, this theory has its limitations. It only applies to those particular phase angles that give rise to fields whose Lissajous plots, or principal 2-d projections thereof, have a high degree of symmetry. Nor can symmetry theory provide a measure of the magnitude of the torque density induced by the field. In this paper a functional of the multiaxial magnetic field is proposed that not only is consistent with all of the predictions of the symmetry theories, but also quantifies the torque density. This functional can be applied to fields whose Lissajous plots lack symmetry and can thus be used to predict a variety of effects and trends that cannot be predicted from the symmetry theories. These trends include the dependence of the magnitude of the torque density on the various frequency ratios, the unexpected reversal of flow with increasing dc field amplitude for certain symmetry-breaking fields, and the existence of off-axis vorticity for rational triads, such as 1 : 3 : 5, that do not have the symmetry required to analyze by symmetry theory. As a result, experimental data are given that show the degree to which this functional is successful in predicting observed trends.« less

Highly compact neutron stars in scalar-tensor theories of gravity: Spontaneous scalarization versus gravitational collapse

NASA Astrophysics Data System (ADS)

Mendes, Raissa F. P.; Ortiz, Néstor

2016-06-01

Scalar-tensor theories of gravity are extensions of general relativity (GR) including an extra, nonminimally coupled scalar degree of freedom. A wide class of these theories, albeit indistinguishable from GR in the weak field regime, predicts a radically different phenomenology for neutron stars, due to a nonperturbative, strong-field effect referred to as spontaneous scalarization. This effect is known to occur in theories where the effective linear coupling β0 between the scalar and matter fields is sufficiently negative, i.e. β0≲-4.35 , and has been strongly constrained by pulsar timing observations. In the test-field approximation, spontaneous scalarization manifests itself as a tachyonic-like instability. Recently, it was argued that, in theories where β0>0 , a similar instability would be triggered by sufficiently compact neutron stars obeying realistic equations of state. In this work we investigate the end state of this instability for some representative coupling functions with β0>0 . This is done both through an energy balance analysis of the existing equilibrium configurations, and by numerically determining the nonlinear Cauchy development of unstable initial data. We find that, contrary to the β0<0 case, the final state of the instability is highly sensitive to the details of the coupling function, varying from gravitational collapse to spontaneous scalarization. In particular, we show, for the first time, that spontaneous scalarization can happen in theories with β0>0 , which could give rise to novel astrophysical tests of the theory of gravity.

Multicritical scalar theories with higher-derivative kinetic terms: A perturbative RG approach with the ɛ -expansion

NASA Astrophysics Data System (ADS)

Safari, M.; Vacca, G. P.

2018-02-01

We employ perturbative renormalization group and ɛ -expansion to study multicritical single-scalar field theories with higher derivative kinetic terms of the form ϕ (-□)kϕ . We focus on those with a Z2-symmetric critical point which are characterized by an upper critical dimension dc=2 n k /(n -1 ) accumulating at even integers. We distinguish two types of theories depending on whether or not the numbers k and n -1 are relatively prime. When they are, the critical theory involves a marginal powerlike interaction ϕ2 n and the deformations admit a derivative expansion that at leading order involves only the potential. In this case we present the beta functional of the potential and use this to calculate some anomalous dimensions and operator product expansion coefficients. These confirm some conformal field theory data obtained using conformal-block techniques, while giving new results. In the second case where k and n -1 have a common divisor, the theories show a much richer structure induced by the presence of marginal derivative operators at criticality. We study the case k =2 with odd values of n , which fall in the second class, and calculate the functional flows and spectrum. These theories have a phase diagram characterized at leading order in ɛ by four fixed points which apart from the Gaussian UV fixed point include an IR fixed point with a purely derivative interaction.

Thermodynamic laws apply to brain function.

PubMed

Salerian, Alen J

2010-02-01

Thermodynamic laws and complex system dynamics govern brain function. Thus, any change in brain homeostasis by an alteration in brain temperature, neurotransmission or content may cause region-specific brain dysfunction. This is the premise for the Salerian Theory of Brain built upon a new paradigm for neuropsychiatric disorders: the governing influence of neuroanatomy, neurophysiology, thermodynamic laws. The principles of region-specific brain function thermodynamics are reviewed. The clinical and supporting evidence including the paradoxical effects of various agents that alter brain homeostasis is demonstrated.

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.

The University: Marketing Theories, Not Toothpaste.

ERIC Educational Resources Information Center

Krimsky, Sheldon

1982-01-01

Using genetic engineering as an example, issues related to functions of universities/industry and scientific research are discussed. A research agreement between MIT and Exxon Corporation (on combustion science) is outlined, addressing issues related to such agreements (including patents/patent ownership and publications). Suggests future…

Psychology in Action: Psychology in China

ERIC Educational Resources Information Center

Hsiao, Sigmund

1977-01-01

"Psychologists in the People's Republic of China are engaged in research concerning theory, Chinese language, child development, vision, audition, and areas of physiological psychology including acupuncture, pain, memory, and central nervous system functioning. The Institute of Psychology within the Chinese Academy of Sciences represents the…

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.

The general theory of the Quasi-reproducible experiments: How to describe the measured data of complex systems?

NASA Astrophysics Data System (ADS)

Nigmatullin, Raoul R.; Maione, Guido; Lino, Paolo; Saponaro, Fabrizio; Zhang, Wei

2017-01-01

In this paper, we suggest a general theory that enables to describe experiments associated with reproducible or quasi-reproducible data reflecting the dynamical and self-similar properties of a wide class of complex systems. Under complex system we understand a system when the model based on microscopic principles and suppositions about the nature of the matter is absent. This microscopic model is usually determined as ;the best fit" model. The behavior of the complex system relatively to a control variable (time, frequency, wavelength, etc.) can be described in terms of the so-called intermediate model (IM). One can prove that the fitting parameters of the IM are associated with the amplitude-frequency response of the segment of the Prony series. The segment of the Prony series including the set of the decomposition coefficients and the set of the exponential functions (with k = 1,2,…,K) is limited by the final mode K. The exponential functions of this decomposition depend on time and are found by the original algorithm described in the paper. This approach serves as a logical continuation of the results obtained earlier in paper [Nigmatullin RR, W. Zhang and Striccoli D. General theory of experiment containing reproducible data: The reduction to an ideal experiment. Commun Nonlinear Sci Numer Simul, 27, (2015), pp 175-192] for reproducible experiments and includes the previous results as a partial case. In this paper, we consider a more complex case when the available data can create short samplings or exhibit some instability during the process of measurements. We give some justified evidences and conditions proving the validity of this theory for the description of a wide class of complex systems in terms of the reduced set of the fitting parameters belonging to the segment of the Prony series. The elimination of uncontrollable factors expressed in the form of the apparatus function is discussed. To illustrate how to apply the theory and take advantage of its benefits, we consider the experimental data associated with typical working conditions of the injection system in a common rail diesel engine. In particular, the flow rate of the injected fuel is considered at different reference rail pressures. The measured data are treated by the proposed algorithm to verify the adherence to the proposed general theory. The obtained results demonstrate the undoubted effectiveness of the proposed theory.

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)

Advances in cognitive theory and therapy: the generic cognitive model.

PubMed

Beck, Aaron T; Haigh, Emily A P

2014-01-01

For over 50 years, Beck's cognitive model has provided an evidence-based way to conceptualize and treat psychological disorders. The generic cognitive model represents a set of common principles that can be applied across the spectrum of psychological disorders. The updated theoretical model provides a framework for addressing significant questions regarding the phenomenology of disorders not explained in previous iterations of the original model. New additions to the theory include continuity of adaptive and maladaptive function, dual information processing, energizing of schemas, and attentional focus. The model includes a theory of modes, an organization of schemas relevant to expectancies, self-evaluations, rules, and memories. A description of the new theoretical model is followed by a presentation of the corresponding applied model, which provides a template for conceptualizing a specific disorder and formulating a case. The focus on beliefs differentiates disorders and provides a target for treatment. A variety of interventions are described.

Placebo effect in clinical trial design for irritable bowel syndrome.

PubMed

Shah, Eric; Pimentel, Mark

2014-04-30

Ongoing efforts to improve clinical trial design in irritable bowel syndrome have been hindered by high placebo response rates and ineffective outcome measures. We assessed established strategies to minimize placebo effect as well as the various ap-proaches to placebo effect which can affect trial design. These include genetic markers such as catechol-O-methyltransferase, opioidergic and dopaminergic neurobiologic theory, pre-cebo effect centered on expectancy theory, and side effect unblinding grounded on conditioning theory. We reviewed endpoints used in the study of IBS over the past decade including adequate relief and subjective global relief, emphasizing their weaknesses in fully evaluating the IBS condition, specifically their motility effects based on functional net value and relative benefit-harm based on dropouts due to adverse events. The focus of this review is to highlight ongoing efforts to improve clinical trial design which can lead to better outcomes in a real-world setting.

Stopping power of dense plasmas: The collisional method and limitations of the dielectric formalism.

PubMed

Clauser, C F; Arista, N R

2018-02-01

We present a study of the stopping power of plasmas using two main approaches: the collisional (scattering theory) and the dielectric formalisms. In the former case, we use a semiclassical method based on quantum scattering theory. In the latter case, we use the full description given by the extension of the Lindhard dielectric function for plasmas of all degeneracies. We compare these two theories and show that the dielectric formalism has limitations when it is used for slow heavy ions or atoms in dense plasmas. We present a study of these limitations and show the regimes where the dielectric formalism can be used, with appropriate corrections to include the usual quantum and classical limits. On the other hand, the semiclassical method shows the correct behavior for all plasma conditions and projectile velocity and charge. We consider different models for the ion charge distributions, including bare and dressed ions as well as neutral atoms.

Results of Computing Amplitude and Phase of the VLF Wave Using Wave Hop Theory

NASA Astrophysics Data System (ADS)

Pal, Sujay; Basak, Tamal; Chakrabarti, Sandip K.

2011-07-01

We present the basics of the wave hop theory to compute the amplitude and phase of the VLF signals. We use the Indian Navy VTX transmitter at 18.2 kHz as an example of the source and compute the VLF propagation characteristics for several propagation paths using the wave-hop theory. We find the signal amplitudes as a function of distance from the transmitter using wave hop theory in different bearing angles and compare with the same obtained from the Long Wave Propagation Capability (LWPC) code which uses the mode theory. We repeat a similar exercise for the diurnal and seasonal behavior. We note that the signal variation by wave hop theory gives more detailed information in the day time. We further present the spatial variation of the signal amplitude over whole of India at a given time including the effect of sunrise and sunset terminator and also compare the same with that from the mode theory. We point out that the terminator effect is clearly understood in wave hop results than that from the mode theory.

Theory of Covalent Adsorbate Frontier Orbital Energies on Functionalized Light-Absorbing Semiconductor Surfaces.

PubMed

Yu, Min; Doak, Peter; Tamblyn, Isaac; Neaton, Jeffrey B

2013-05-16

Functional hybrid interfaces between organic molecules and semiconductors are central to many emerging information and solar energy conversion technologies. Here we demonstrate a general, empirical parameter-free approach for computing and understanding frontier orbital energies - or redox levels - of a broad class of covalently bonded organic-semiconductor surfaces. We develop this framework in the context of specific density functional theory (DFT) and many-body perturbation theory calculations, within the GW approximation, of an exemplar interface, thiophene-functionalized silicon (111). Through detailed calculations taking into account structural and binding energetics of mixed-monolayers consisting of both covalently attached thiophene and hydrogen, chlorine, methyl, and other passivating groups, we quantify the impact of coverage, nonlocal polarization, and interface dipole effects on the alignment of the thiophene frontier orbital energies with the silicon band edges. For thiophene adsorbate frontier orbital energies, we observe significant corrections to standard DFT (∼1 eV), including large nonlocal electrostatic polarization effects (∼1.6 eV). Importantly, both results can be rationalized from knowledge of the electronic structure of the isolated thiophene molecule and silicon substrate systems. Silicon band edge energies are predicted to vary by more than 2.5 eV, while molecular orbital energies stay similar, with the different functional groups studied, suggesting the prospect of tuning energy alignment over a wide range for photoelectrochemistry and other applications.

Graph theory findings in the pathophysiology of temporal lobe epilepsy.

PubMed

Chiang, Sharon; Haneef, Zulfi

2014-07-01

Temporal lobe epilepsy (TLE) is the most common form of adult epilepsy. Accumulating evidence has shown that TLE is a disorder of abnormal epileptogenic networks, rather than focal sources. Graph theory allows for a network-based representation of TLE brain networks, and has potential to illuminate characteristics of brain topology conducive to TLE pathophysiology, including seizure initiation and spread. We review basic concepts which we believe will prove helpful in interpreting results rapidly emerging from graph theory research in TLE. In addition, we summarize the current state of graph theory findings in TLE as they pertain its pathophysiology. Several common findings have emerged from the many modalities which have been used to study TLE using graph theory, including structural MRI, diffusion tensor imaging, surface EEG, intracranial EEG, magnetoencephalography, functional MRI, cell cultures, simulated models, and mouse models, involving increased regularity of the interictal network configuration, altered local segregation and global integration of the TLE network, and network reorganization of temporal lobe and limbic structures. As different modalities provide different views of the same phenomenon, future studies integrating data from multiple modalities are needed to clarify findings and contribute to the formation of a coherent theory on the pathophysiology of TLE. Copyright © 2014 International Federation of Clinical Neurophysiology. Published by Elsevier Ireland Ltd. All rights reserved.

Analysis of high-aspect-ratio jet-flap wings of arbitrary geometry

NASA Technical Reports Server (NTRS)

Lissaman, P. B. S.

1973-01-01

An analytical technique to compute the performance of an arbitrary jet-flapped wing is developed. The solution technique is based on the method of Maskell and Spence in which the well-known lifting-line approach is coupled with an auxiliary equation providing the extra function needed in jet-flap theory. The present method is generalized to handle straight, uncambered wings of arbitrary planform, twist, and blowing (including unsymmetrical cases). An analytical procedure is developed for continuous variations in the above geometric data with special functions to exactly treat discontinuities in any of the geometric and blowing data. A rational theory for the effect of finite wing thickness is introduced as well as simplified concepts of effective aspect ratio for rapid estimation of performance.

Dynamics of Geometrically Nonlinear Elastic Nonthin Anisotropic Shells of Variable Thickness

NASA Astrophysics Data System (ADS)

Marchuk, M. V.; Tuchapskii, R. I.

2017-11-01

A theory of dynamic elastic geometrically nonlinear deformation of nonthin anisotropic shells with variable thickness is constructed. Shells are assumed asymmetric about the reference surface. Functions are expanded into Legendre series. The basic equations are written in a coordinate system aligned with the lines of curvature of the reference surface. The equations of motion and appropriate boundary conditions are obtained using the Hamilton-Ostrogradsky variational principle. The change in metric across the thickness is taken into account. The theory assumes that the refinement process is regular and allows deriving equations including products of terms of Legendre series of unknown functions of arbitrary order. The behavior of a square metallic plate acted upon by a pressure pulse distributed over its face is studied.

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

NASA Astrophysics Data System (ADS)

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

2007-03-01

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

Vector two-point functions in finite volume using partially quenched chiral perturbation theory at two loops

NASA Astrophysics Data System (ADS)

Bijnens, Johan; Relefors, Johan

2017-12-01

We calculate vector-vector correlation functions at two loops using partially quenched chiral perturbation theory including finite volume effects and twisted boundary conditions. We present expressions for the flavor neutral cases and the flavor charged case with equal masses. Using these expressions we give an estimate for the ratio of disconnected to connected contributions for the strange part of the electromagnetic current. We give numerical examples for the effects of partial quenching, finite volume and twisting and suggest the use of different twists to check the size of finite volume effects. The main use of this work is expected to be for lattice QCD calculations of the hadronic vacuum polarization contribution to the muon anomalous magnetic moment.

Computer-assisted study on the reaction between pyruvate and ylide in the pathway leading to lactyl-ThDP.

PubMed

Alvarado, Omar; Jaña, Gonzalo; Delgado, Eduardo J

2012-08-01

In this study the formation of the lactyl-thiamin diphosphate intermediate (L-ThDP) is addressed using density functional theory calculations at X3LYP/6-31++G(d,p) level of theory. The study includes potential energy surface scans, transition state search, and intrinsic reaction coordinate calculations. Reactivity is analyzed in terms of Fukui functions. The results allow to conclude that the reaction leading to the formation of L-ThDP occurs via a concerted mechanism, and during the nucleophilic attack on the pyruvate molecule, the ylide is in its AP form. The calculated activation barrier for the reaction is 19.2 kcal/mol, in agreement with the experimental reported value.

Excitons and Davydov splitting in sexithiophene from first-principles many-body Green's function theory

NASA Astrophysics Data System (ADS)

Leng, Xia; Yin, Huabing; Liang, Dongmei; Ma, Yuchen

2015-09-01

Organic semiconductors have promising and broad applications in optoelectronics. Understanding their electronic excited states is important to help us control their spectroscopic properties and performance of devices. There have been a large amount of experimental investigations on spectroscopies of organic semiconductors, but theoretical calculation from first principles on this respect is still limited. Here, we use density functional theory (DFT) and many-body Green's function theory, which includes the GW method and Bethe-Salpeter equation, to study the electronic excited-state properties and spectroscopies of one prototypical organic semiconductor, sexithiophene. The exciton energies of sexithiophene in both the gas and bulk crystalline phases are very sensitive to the exchange-correlation functionals used in DFT for ground-state structure relaxation. We investigated the influence of dynamical screening in the electron-hole interaction on exciton energies, which is found to be very pronounced for triplet excitons and has to be taken into account in first principles calculations. In the sexithiophene single crystal, the energy of the lowest triplet exciton is close to half the energy of the lowest singlet one. While lower-energy singlet and triplet excitons are intramolecular Frenkel excitons, higher-energy excitons are of intermolecular charge-transfer type. The calculated optical absorption spectra and Davydov splitting are in good agreement with experiments.

The Coulomb Branch of 3d $${\\mathcal{N}= 4}$$ N = 4 Theories

DOE PAGES

Bullimore, Mathew; Dimofte, Tudor; Gaiotto, Davide

2017-06-03

We propose a construction for the quantum-corrected Coulomb branch of a general 3d gauge theory with N=4 supersymmetry, in terms of local coordinates associated with an abelianized theory. In a fixed complex structure, the holomorphic functions on the Coulomb branch are given by expectation values of chiral monopole operators. We construct the chiral ring of such operators, using equivariant integration over BPS moduli spaces. We also quantize the chiral ring, which corresponds to placing the 3d theory in a 2d Omega background. Then, by unifying all complex structures in a twistor space, we encode the full hyperkähler metric on themore » Coulomb branch. We verify our proposals in a multitude of examples, including SQCD and linear quiver gauge theories, whose Coulomb branches have alternative descriptions as solutions to Bogomolnyi and/or Nahm equations.« less

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.

Dynamics of a quantum spin liquid beyond integrability: The Kitaev-Heisenberg-Γ model in an augmented parton mean-field theory

NASA Astrophysics Data System (ADS)

Knolle, Johannes; Bhattacharjee, Subhro; Moessner, Roderich

2018-04-01

We present an augmented parton mean-field theory which (i) reproduces the exact ground state, spectrum, and dynamics of the quantum spin-liquid phase of Kitaev's honeycomb model, and (ii) is amenable to the inclusion of integrability breaking terms, allowing a perturbation theory from a controlled starting point. Thus, we exemplarily study dynamical spin correlations of the honeycomb Kitaev quantum spin liquid within the K -J -Γ model, which includes Heisenberg and symmetric-anisotropic (pseudodipolar) interactions. This allows us to trace changes of the correlations in the regime of slowly moving fluxes, where the theory captures the dominant deviations when integrability is lost. These include an asymmetric shift together with a broadening of the dominant peak in the response as a function of frequency, the generation of further-neighbor correlations and their structure in real and spin space, and a resulting loss of an approximate rotational symmetry of the structure factor in reciprocal space. We discuss the limitations of this approach and also view the neutron-scattering experiments on the putative proximate quantum spin-liquid material α -RuCl3 in the light of the results from this extended parton theory.

Social cognition and functional capacity in bipolar disorder and schizophrenia.

PubMed

Thaler, Nicholas S; Sutton, Griffin P; Allen, Daniel N

2014-12-15

Social cognition is a functionally relevant predictor of capacity in schizophrenia (SZ), though research concerning its value for bipolar disorder (BD) is limited. The current investigation examined the relationship between two social cognitive factors and functional capacity in bipolar disorder. This study included 48 individuals with bipolar disorder (24 with psychotic features) and 30 patients with schizophrenia. Multiple regression controlling for estimated IQ scores was used to assess the predictive value of social cognitive factors on the UCSD Performance-Based Functional Skills Assessment (UPSA). Results found that for the bipolar with psychosis and schizophrenia groups, the social/emotion processing factor predicted the UPSA. The theory of mind factor only predicted the UPSA for the schizophrenia group.. Findings support the clinical utility of evaluating emotion processing in individuals with a history of psychosis. For BD, theory of mind may be better explained by a generalized cognitive deficit. In contrast, social/emotion processing may be linked to distinct neurobiological processes associated with psychosis. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

Sigmund Freud-early network theories of the brain.

PubMed

Surbeck, Werner; Killeen, Tim; Vetter, Johannes; Hildebrandt, Gerhard

2018-06-01

Since the early days of modern neuroscience, psychological models of brain function have been a key component in the development of new knowledge. These models aim to provide a framework that allows the integration of discoveries derived from the fundamental disciplines of neuroscience, including anatomy and physiology, as well as clinical neurology and psychiatry. During the initial stages of his career, Sigmund Freud (1856-1939), became actively involved in these nascent fields with a burgeoning interest in functional neuroanatomy. In contrast to his contemporaries, Freud was convinced that cognition could not be localised to separate modules and that the brain processes cognition not in a merely serial manner but in a parallel and dynamic fashion-anticipating fundamental aspects of current network theories of brain function. This article aims to shed light on Freud's seminal, yet oft-overlooked, early work on functional neuroanatomy and his reasons for finally abandoning the conventional neuroscientific "brain-based" reference frame in order to conceptualise the mind from a purely psychological perspective.

Efficiently accounting for ion correlations in electrokinetic nanofluidic devices using density functional theory.

PubMed

Gillespie, Dirk; Khair, Aditya S; Bardhan, Jaydeep P; Pennathur, Sumita

2011-07-15

The electrokinetic behavior of nanofluidic devices is dominated by the electrical double layers at the device walls. Therefore, accurate, predictive models of double layers are essential for device design and optimization. In this paper, we demonstrate that density functional theory (DFT) of electrolytes is an accurate and computationally efficient method for computing finite ion size effects and the resulting ion-ion correlations that are neglected in classical double layer theories such as Poisson-Boltzmann. Because DFT is derived from liquid-theory thermodynamic principles, it is ideal for nanofluidic systems with small spatial dimensions, high surface charge densities, high ion concentrations, and/or large ions. Ion-ion correlations are expected to be important in these regimes, leading to nonlinear phenomena such as charge inversion, wherein more counterions adsorb at the wall than is necessary to neutralize its surface charge, leading to a second layer of co-ions. We show that DFT, unlike other theories that do not include ion-ion correlations, can predict charge inversion and other nonlinear phenomena that lead to qualitatively different current densities and ion velocities for both pressure-driven and electro-osmotic flows. We therefore propose that DFT can be a valuable modeling and design tool for nanofluidic devices as they become smaller and more highly charged. Copyright © 2011 Elsevier Inc. All rights reserved.

Is the effective field theory of dark energy effective?

NASA Astrophysics Data System (ADS)

Linder, Eric V.; Sengör, Gizem; Watson, Scott

2016-05-01

The effective field theory of cosmic acceleration systematizes possible contributions to the action, accounting for both dark energy and modifications of gravity. Rather than making model dependent assumptions, it includes all terms, subject to the required symmetries, with four (seven) functions of time for the coefficients. These correspond respectively to the Horndeski and general beyond Horndeski class of theories. We address the question of whether this general systematization is actually effective, i.e. useful in revealing the nature of cosmic acceleration when compared with cosmological data. The answer is no and yes: there is no simple time dependence of the free functions—assumed forms in the literature are poor fits, but one can derive some general characteristics in early and late time limits. For example, we prove that the gravitational slip must restore to general relativity in the de Sitter limit of Horndeski theories, and why it doesn't more generally. We also clarify the relation between the tensor and scalar sectors, and its important relation to observations; in a real sense the expansion history H(z) or dark energy equation of state w(z) is 1/5 or less of the functional information! In addition we discuss the de Sitter, Horndeski, and decoupling limits of the theory utilizing Goldstone techniques.

Insight into the C-F bond mechanism of molecular analogs for antibacterial drug design.

PubMed

Liu, Junna; Lv, Biyu; Liu, Huaqing; Li, Xin; Yin, Weiping

2018-06-01

The activities of biological molecules usually rely on both of intra-molecular and intermolecular interactions between their function groups. These interactions include interonic attraction theory, Van der Waal's forces and the function of geometry on the individual molecules, whether they are naturally or synthetic. The purpose of this study was to evaluate the antibacterial activity of C-F bond compound using combination of experiments verification and theoretical calculation. We target on the insect natural products from the maggots of Chrysomyis megacephala Fabricius. Based on density functional theory(DFT) and B3LYP method, a theoretical study of the C-F bond on fluoride was designed to explore compounds 2 and 4 antibacterial structure-activity relationship. With the progress in DFT, first-principle calculation based on DFT has gradually become a routine method for drug design, quantum chemistry and other science fields.

Time-dependent density functional theory for open systems with a positivity-preserving decomposition scheme for environment spectral functions

NASA Astrophysics Data System (ADS)

Wang, RuLin; Zheng, Xiao; Kwok, YanHo; Xie, Hang; Chen, GuanHua; Yam, ChiYung

2015-04-01

Understanding electronic dynamics on material surfaces is fundamentally important for applications including nanoelectronics, inhomogeneous catalysis, and photovoltaics. Practical approaches based on time-dependent density functional theory for open systems have been developed to characterize the dissipative dynamics of electrons in bulk materials. The accuracy and reliability of such approaches depend critically on how the electronic structure and memory effects of surrounding material environment are accounted for. In this work, we develop a novel squared-Lorentzian decomposition scheme, which preserves the positive semi-definiteness of the environment spectral matrix. The resulting electronic dynamics is guaranteed to be both accurate and convergent even in the long-time limit. The long-time stability of electronic dynamics simulation is thus greatly improved within the current decomposition scheme. The validity and usefulness of our new approach are exemplified via two prototypical model systems: quasi-one-dimensional atomic chains and two-dimensional bilayer graphene.

Baryogenesis in nonminimally coupled f (R ) theories

NASA Astrophysics Data System (ADS)

Ramos, M. P. L. P.; Páramos, J.

2017-11-01

We generalize the mechanism for gravitational baryogensis in the context of f (R ) theories of gravity, including a nonminimal coupling between curvature and matter. In these models, the baryon asymmetry is generated through an effective coupling between the Ricci scalar curvature and the net baryon current that dynamically breaks Charge conjugation, parity and time reversal (C P T ) invariance. We study the combinations of characteristic mass scales and exponents for both nontrivial functions present in the modified action functional and establish the allowed region for these parameters: we find that very small deviations from general relativity are consistent with the observed baryon asymmetry and lead to temperatures compatible with the subsequent formation of the primordial abundances of light elements. In particular, we show the viability of a power-law nonminimal coupling function f2(R )˜Rn with 0

Quantum Critical Point revisited by the Dynamical Mean Field Theory

NASA Astrophysics Data System (ADS)

Xu, Wenhu; Kotliar, Gabriel; Tsvelik, Alexei

Dynamical mean field theory is used to study the quantum critical point (QCP) in the doped Hubbard model on a square lattice. The QCP is characterized by a universal scaling form of the self energy and a spin density wave instability at an incommensurate wave vector. The scaling form unifies the low energy kink and the high energy waterfall feature in the spectral function, while the spin dynamics includes both the critical incommensurate and high energy antiferromagnetic paramagnons. We use the frequency dependent four-point correlation function of spin operators to calculate the momentum dependent correction to the electron self energy. Our results reveal a substantial difference with the calculations based on the Spin-Fermion model which indicates that the frequency dependence of the the quasiparitcle-paramagnon vertices is an important factor. The authors are supported by Center for Computational Design of Functional Strongly Correlated Materials and Theoretical Spectroscopy under DOE Grant DE-FOA-0001276.

Clustering and pasta phases in nuclear density functional theory

DOE PAGES

Schuetrumpf, Bastian; Zhang, Chunli; Nazarewicz, Witold

2017-05-23

Nuclear density functional theory is the tool of choice in describing properties of complex nuclei and intricate phases of bulk nucleonic matter. It is a microscopic approach based on an energy density functional representing the nuclear interaction. An attractive feature of nuclear DFT is that it can be applied to both finite nuclei and pasta phases appearing in the inner crust of neutron stars. While nuclear pasta clusters in a neutron star can be easily characterized through their density distributions, the level of clustering of nucleons in a nucleus can often be difficult to assess. To this end, we usemore » the concept of nucleon localization. We demonstrate that the localization measure provides us with fingerprints of clusters in light and heavy nuclei, including fissioning systems. Furthermore we investigate the rod-like pasta phase using twist-averaged boundary conditions, which enable calculations in finite volumes accessible by state of the art DFT solvers.« less

G3//BMK and Its Application to Calculation of Bond Dissociation Enthalpies.

PubMed

Zheng, Wen-Rui; Fu, Yao; Guo, Qing-Xiang

2008-08-01

On the basis of systematic examinations it was found that the BMK functional significantly outperformed the other popular density functional theory methods including B3LYP, B3P86, KMLYP, MPW1P86, O3LYP, and X3LYP for the calculation of bond dissociation enthalpies (BDEs). However, it was also found that even the BMK functional might dramatically fail in predicting the BDEs of some chemical bonds. To solve this problem, a new composite ab initio method named G3//BMK was developed by combining the strengths of both the G3 theory and BMK. G3//BMK was found to outperform the G3 and G3//B3LYP methods. It could accurately predict the BDEs of diverse types of chemical bonds in various organic molecules within a precision of ca. 1.2 kcal/mol.

Comparisons of Spectra from 3D Kinetic Meteor PIC Simulations with Theory and Observations

NASA Astrophysics Data System (ADS)

Oppenheim, M. M.; Tarnecki, L. K.

2017-12-01

Meteoroids smaller than a grain of sand have significant impacts on the composition, chemistry, and dynamics of the atmosphere. The processes by which they turbulently diffuse can be studied using collisional kinetic particle-in-cell (PIC) simulations. Spectral analysis is a valuable tool for comparing such simulations of turbulent, non-specular meteor trails with observations. We present three types of spectral information: full spectra along the trail in k-ω space, spectral widths at common radar frequencies, and power as a function of angle with respect to B. These properties can be compared to previously published data. Zhou et al. (2004) use radar theory to predict the power observed by a radar as a function of the angle between the meteor trail and the radar beam and the size of field-aligned irregularities (FAI) within the trail. Close et al. (2008) present observations of meteor trails from the ALTAIR radar, including power returned as a function of angle off B for a small sample of meteors. Close et al. (2008) and Zhou et al. (2004) both suggest a power drop off of 2-3 dB per degree off perpendicular to B. We compare results from our simulations with both theory and observations for a range of conditions, including trail altitude and incident neutral wind speed. For 1m waves, power fell off by 1-3 dB per degree off perpendicular to B. These comparisons help determine if small-scale simulations accurately capture the behavior of real meteors.

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.

Localizing Pain Matrix and Theory of Mind networks with both verbal and non-verbal stimuli.

PubMed

Jacoby, Nir; Bruneau, Emile; Koster-Hale, Jorie; Saxe, Rebecca

2016-02-01

Functional localizer tasks allow researchers to identify brain regions in each individual's brain, using a combination of anatomical and functional constraints. In this study, we compare three social cognitive localizer tasks, designed to efficiently identify regions in the "Pain Matrix," recruited in response to a person's physical pain, and the "Theory of Mind network," recruited in response to a person's mental states (i.e. beliefs and emotions). Participants performed three tasks: first, the verbal false-belief stories task; second, a verbal task including stories describing physical pain versus emotional suffering; and third, passively viewing a non-verbal animated movie, which included segments depicting physical pain and beliefs and emotions. All three localizers were efficient in identifying replicable, stable networks in individual subjects. The consistency across tasks makes all three tasks viable localizers. Nevertheless, there were small reliable differences in the location of the regions and the pattern of activity within regions, hinting at more specific representations. The new localizers go beyond those currently available: first, they simultaneously identify two functional networks with no additional scan time, and second, the non-verbal task extends the populations in whom functional localizers can be applied. These localizers will be made publicly available. Copyright © 2015 Elsevier Inc. All rights reserved.

Why Darwin would have loved evolutionary game theory

PubMed Central

2016-01-01

Humans have marvelled at the fit of form and function, the way organisms' traits seem remarkably suited to their lifestyles and ecologies. While natural selection provides the scientific basis for the fit of form and function, Darwin found certain adaptations vexing or particularly intriguing: sex ratios, sexual selection and altruism. The logic behind these adaptations resides in frequency-dependent selection where the value of a given heritable phenotype (i.e. strategy) to an individual depends upon the strategies of others. Game theory is a branch of mathematics that is uniquely suited to solving such puzzles. While game theoretic thinking enters into Darwin's arguments and those of evolutionists through much of the twentieth century, the tools of evolutionary game theory were not available to Darwin or most evolutionists until the 1970s, and its full scope has only unfolded in the last three decades. As a consequence, game theory is applied and appreciated rather spottily. Game theory not only applies to matrix games and social games, it also applies to speciation, macroevolution and perhaps even to cancer. I assert that life and natural selection are a game, and that game theory is the appropriate logic for framing and understanding adaptations. Its scope can include behaviours within species, state-dependent strategies (such as male, female and so much more), speciation and coevolution, and expands beyond microevolution to macroevolution. Game theory clarifies aspects of ecological and evolutionary stability in ways useful to understanding eco-evolutionary dynamics, niche construction and ecosystem engineering. In short, I would like to think that Darwin would have found game theory uniquely useful for his theory of natural selection. Let us see why this is so. PMID:27605503

Why Darwin would have loved evolutionary game theory.

PubMed

Brown, Joel S

2016-09-14

Humans have marvelled at the fit of form and function, the way organisms' traits seem remarkably suited to their lifestyles and ecologies. While natural selection provides the scientific basis for the fit of form and function, Darwin found certain adaptations vexing or particularly intriguing: sex ratios, sexual selection and altruism. The logic behind these adaptations resides in frequency-dependent selection where the value of a given heritable phenotype (i.e. strategy) to an individual depends upon the strategies of others. Game theory is a branch of mathematics that is uniquely suited to solving such puzzles. While game theoretic thinking enters into Darwin's arguments and those of evolutionists through much of the twentieth century, the tools of evolutionary game theory were not available to Darwin or most evolutionists until the 1970s, and its full scope has only unfolded in the last three decades. As a consequence, game theory is applied and appreciated rather spottily. Game theory not only applies to matrix games and social games, it also applies to speciation, macroevolution and perhaps even to cancer. I assert that life and natural selection are a game, and that game theory is the appropriate logic for framing and understanding adaptations. Its scope can include behaviours within species, state-dependent strategies (such as male, female and so much more), speciation and coevolution, and expands beyond microevolution to macroevolution. Game theory clarifies aspects of ecological and evolutionary stability in ways useful to understanding eco-evolutionary dynamics, niche construction and ecosystem engineering. In short, I would like to think that Darwin would have found game theory uniquely useful for his theory of natural selection. Let us see why this is so. © 2016 The Author(s).

Optimization of a hybrid exchange-correlation functional for silicon carbides

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

Oda, Takuji; Zhang, Yanwen; Weber, William J

2013-01-01

A hybrid exchange-correlation functional is optimized in order to accurately describe the nature of silicon carbides (SiC) in the framework of ab-initio calculations based on density functional theory (DFT), especially with an aim toward future applications in defect studies. It is shown that the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional with the screening parameter of 0.15 -1 outperforms conventional exchange-correlation functionals and other popular hybrid functionals regarding description of band structures in SiC. High transferability is proven through assessment over various SiC polytypes, silicon and diamond. Excellent performance is also confirmed for other fundamental material properties including elastic constants and phonon frequency.

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.

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)

The Cassie-Wenzel transition of fluids on nanostructured substrates: Macroscopic force balance versus microscopic density-functional theory.

PubMed

Tretyakov, Nikita; Papadopoulos, Periklis; Vollmer, Doris; Butt, Hans-Jürgen; Dünweg, Burkhard; Daoulas, Kostas Ch

2016-10-07

Classical density functional theory is applied to investigate the validity of a phenomenological force-balance description of the stability of the Cassie state of liquids on substrates with nanoscale corrugation. A bulk free-energy functional of third order in local density is combined with a square-gradient term, describing the liquid-vapor interface. The bulk free energy is parameterized to reproduce the liquid density and the compressibility of water. The square-gradient term is adjusted to model the width of the water-vapor interface. The substrate is modeled by an external potential, based upon the Lennard-Jones interactions. The three-dimensional calculation focuses on substrates patterned with nanostripes and square-shaped nanopillars. Using both the force-balance relation and density-functional theory, we locate the Cassie-to-Wenzel transition as a function of the corrugation parameters. We demonstrate that the force-balance relation gives a qualitatively reasonable description of the transition even on the nanoscale. The force balance utilizes an effective contact angle between the fluid and the vertical wall of the corrugation to parameterize the impalement pressure. This effective angle is found to have values smaller than the Young contact angle. This observation corresponds to an impalement pressure that is smaller than the value predicted by macroscopic theory. Therefore, this effective angle embodies effects specific to nanoscopically corrugated surfaces, including the finite range of the liquid-solid potential (which has both repulsive and attractive parts), line tension, and the finite interface thickness. Consistently with this picture, both patterns (stripes and pillars) yield the same effective contact angles for large periods of corrugation.

Generalized framework for testing gravity with gravitational-wave propagation. II. Constraints on Horndeski theory

NASA Astrophysics Data System (ADS)

Arai, Shun; Nishizawa, Atsushi

2018-05-01

Gravitational waves (GW) are generally affected by modification of a gravity theory during propagation at cosmological distances. We numerically perform a quantitative analysis on Horndeski theory at the cosmological scale to constrain the Horndeski theory by GW observations in a model-independent way. We formulate a parametrization for a numerical simulation based on the Monte Carlo method and obtain the classification of the models that agrees with cosmic accelerating expansion within observational errors of the Hubble parameter. As a result, we find that a large group of the models in the Horndeski theory that mimic cosmic expansion of the Λ CDM model can be excluded from the simultaneous detection of a GW and its electromagnetic transient counterpart. Based on our result and the latest detection of GW170817 and GRB170817A, we conclude that the subclass of Horndeski theory including arbitrary functions G4 and G5 can hardly explain cosmic accelerating expansion without fine-tuning.

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

NASA Astrophysics Data System (ADS)

Takahashi, Hideaki

2018-03-01

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

Requirements for Predictive Density Functional Theory Methods for Heavy Materials Equation of State

NASA Astrophysics Data System (ADS)

Mattsson, Ann E.; Wills, John M.

2012-02-01

The difficulties in experimentally determining the Equation of State of actinide and lanthanide materials has driven the development of many computational approaches with varying degree of empiricism and predictive power. While Density Functional Theory (DFT) based on the Schr"odinger Equation (possibly with relativistic corrections including the scalar relativistic approach) combined with local and semi-local functionals has proven to be a successful and predictive approach for many materials, it is not giving enough accuracy, or even is a complete failure, for the actinides. To remedy this failure both an improved fundamental description based on the Dirac Equation (DE) and improved functionals are needed. Based on results obtained using the appropriate fundamental approach of DFT based on the DE we discuss the performance of available semi-local functionals, the requirements for improved functionals for actinide/lanthanide materials, and the similarities in how functionals behave in transition metal oxides. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

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.

A formulation of directivity for earthquake sources using isochrone theory

USGS Publications Warehouse

Spudich, Paul; Chiou, Brian S.J.; Graves, Robert; Collins, Nancy; Somerville, Paul

2004-01-01

A functional form for directivity effects can be derived from isochrone theory, in which the measure of the directivity-induced amplification of an S body wave is c, the isochrone velocity. Ground displacement of the near-, intermediate-, and far-field terms of P and S waves is linear in isochrone velocity for a finite source in a whole space. We have developed an approximation c-tilde-prime of isochrone velocity that can easily be implemented as a predictor of directivity effects in empirical ground motion prediction relations. Typically, for a given fault surface, hypocenter, and site geometry, c-tilde-prime is a simple function of the hypocentral distance, the rupture distance, the crustal shear wave speed in the seismogenic zone, and the rupture velocity. c-tilde-prime typically ranges in the interval 0.44, for rupture away from the station, to about 4, for rupture toward the station. In this version of the theory directivity is independent of period. Additionally, we have created another functional form which is c-tilde-prime modified to include the approximate radiation pattern of a finite fault having a given rake. This functional form can be used to model the spatial variations of fault-parallel and fault-normal horizontal ground motions. The strengths of this formulation are 1) the proposed functional form is based on theory, 2) the predictor is unambiguously defined for all possible site locations and source rakes, and 3) it can easily be implemented for well-studied important previous earthquakes. We compare predictions of our functional form with synthetic ground motions calculated for finite strike-slip and dip-slip faults in the magnitude range 6.5 - 7.5. In general our functional form correlates best with computed fault-normal and fault-parallel motions in the synthetic motions calculated for events with M6.5. Correlation degrades but is still useful for larger events and for the geometric average horizontal motions. We have had limited success applying it to geometrically complicated faults.

Ecology and Development in Classroom Communication

ERIC Educational Resources Information Center

Barowy, William; Smith, Jeanne Elser

2008-01-01

Drawing upon observer participation in a first grade classroom, we present a systemic functional analysis of classroom communication located in relation to social semiotics, cultural historical activity theory, and ecological psychology, relating context to meaning making. Two years of observation include field notes, student assessments, audio…

Professional Counselors Licensure Preparation Study Session Booklet.

ERIC Educational Resources Information Center

Richardson, Julia K.

This study guide, designed to help counselors prepare for the Virginia Professional Counselor License Application, provides a review of counseling techniques and procedures, evaluation and appraisal procedures, and group theories and techniques. Other topics reviewed in the materials include professional identity, function and ethics, and abnormal…

Identifying Information Focuses in Listening Comprehension

ERIC Educational Resources Information Center

Zhang, Hong-yan

2011-01-01

The study explains the process of learners' listening comprehension within Halliday's information theory in functional grammar, including the skills of identifying focuses while listening in college English teaching. Identifying information focuses in listening is proved to improve the students' communicative listening ability by the means of a…

Numerical Evaluation of the "Dual-Kernel Counter-flow" Matric Convolution Integral that Arises in Discrete/Continuous (D/C) Control Theory

NASA Technical Reports Server (NTRS)

Nixon, Douglas D.

2009-01-01

Discrete/Continuous (D/C) control theory is a new generalized theory of discrete-time control that expands the concept of conventional (exact) discrete-time control to create a framework for design and implementation of discretetime control systems that include a continuous-time command function generator so that actuator commands need not be constant between control decisions, but can be more generally defined and implemented as functions that vary with time across sample period. Because the plant/control system construct contains two linear subsystems arranged in tandem, a novel dual-kernel counter-flow convolution integral appears in the formulation. As part of the D/C system design and implementation process, numerical evaluation of that integral over the sample period is required. Three fundamentally different evaluation methods and associated algorithms are derived for the constant-coefficient case. Numerical results are matched against three available examples that have closed-form solutions.

A theory of growing crystalline nanorods - Mode I

NASA Astrophysics Data System (ADS)

Du, Feng; Huang, Hanchen

2018-08-01

Nanorods grow in two possible modes during physical vapor deposition (PVD). In mode I, monolayer surface steps dictate the diameter of nanorods. In mode II, multiple-layer surface steps dictate the diameter, which is the smallest possible under physical vapor deposition [5,10]. This paper reports closed-form theories of terrace lengths and nanorod diameter during the growth in mode I, as a function of deposition conditions. The accompanying lattice kinetic Monte Carlo simulations verify these theories. This study reveals that (1) quasi-steady growth exists for each set of nanorod growth conditions, and (2) the characteristic length scales, including terrace lengths and nanorod diameter at the quasi-steady state, depend on the deposition conditions - deposition rate F, substrate temperature T, and incidence angle θ - only as a function of l2D/tan θ, with l2 D = 2(v2 D/Fcosθ) 1/3 as a diffusion-limited length scale and v2D as the atomic diffusion jump rate over monolayer surface steps.

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

Dijkgraaf, Robbert; Gopakumar, Rajesh; Ooguri, Hirosi

We argue that the holographic description of four-dimensional Bogomol'nyi-Prasad-Sommerfield black holes naturally includes multicenter solutions. This suggests that the holographic dual to the gauge theory is not a single AdS{sub 2}xS{sup 2} but a coherent ensemble of them. We verify this in a particular class of examples, where the two-dimensional Yang-Mills theory gives a holographic description of the black holes obtained by branes wrapping Calabi-Yau cycles. Using the free fermionic formulation, we show that O(e{sup -N}) nonperturbative effects entangle the two Fermi surfaces. In an Euclidean description, the wave function of the multicenter black holes gets mapped to the Hartle-Hawkingmore » wave function of baby universes. This provides a concrete realization, within string theory, of effects that can be interpreted as the creation of baby universes. We find that, at least in the case we study, the baby universes do not lead to a loss of quantum coherence, in accord with general arguments.« less

Application of P-wave Hybrid Theory to the Scattering of Electrons from He+ and Resonances in He and H ion

NASA Technical Reports Server (NTRS)

Bhatia, A. K.

2012-01-01

The P-wave hybrid theory of electron-hydrogen elastic scattering [Phys. Rev. A 85, 052708 (2012)] is applied to the P-wave scattering from He ion. In this method, both short-range and long-range correlations are included in the Schroedinger equation at the same time, by using a combination of a modified method of polarized orbitals and the optical potential formalism. The short-correlation functions are of Hylleraas type. It is found that the phase shifts are not significantly affected by the modification of the target function by a method similar to the method of polarized orbitals and they are close to the phase shifts calculated earlier by Bhatia [Phys. Rev. A 69, 032714 (2004)]. This indicates that the correlation function is general enough to include the target distortion (polarization) in the presence of the incident electron. The important fact is that in the present calculation, to obtain similar results only a 20-term correlation function is needed in the wave function compared to the 220- term wave function required in the above-mentioned calculation. Results for the phase shifts, obtained in the present hybrid formalism, are rigorous lower bounds to the exact phase shifts. The lowest P-wave resonances in He atom and hydrogen ion have been calculated and compared with the results obtained using the Feshbach projection operator formalism [Phys. Rev. A, 11, 2018 (1975)]. It is concluded that accurate resonance parameters can be obtained by the present method, which has the advantage of including corrections due to neighboring resonances, bound states and the continuum in which these resonance are embedded.

A tutorial introduction to the statistical theory of turbulent plasmas, a half-century after Kadomtsev’s Plasma Turbulence and the resonance-broadening theory of Dupree and Weinstock

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

Krommes, John A.

In honour of the 50th anniversary of the influential review/monograph on plasma turbulence by B. B. Kadomtsev as well as the seminal works of T. H. Dupree and J. Weinstock on resonance-broadening theory, an introductory tutorial is given about some highlights of the statistical–dynamical description of turbulent plasmas and fluids, including the ideas of nonlinear incoherent noise, coherent damping, and self-consistent dielectric response. The statistical closure problem is introduced. Incoherent noise and coherent damping are illustrated with a solvable model of passive advection. Self-consistency introduces turbulent polarization effects that are described by the dielectric functionmore » $${\\mathcal{D}}$$. Dupree’s method of using$${\\mathcal{D}}$$to estimate the saturation level of turbulence is described; then it is explained why a more complete theory that includes nonlinear noise is required. The general theory is best formulated in terms of Dyson equations for the covariance$C$$and an infinitesimal response function$$R$$, which subsumes$${\\mathcal{D}}$$. An important example is the direct-interaction approximation (DIA). It is shown how to use Novikov’s theorem to develop an$$\\boldsymbol{x}$$-space approach to the DIA that is complementary to the original$$\\boldsymbol{k}$$-space approach of Kraichnan. A dielectric function is defined for arbitrary quadratically nonlinear systems, including the Navier–Stokes equation, and an algorithm for determining the form of$${\\mathcal{D}}$$in the DIA is sketched. The independent insights of Kadomtsev and Kraichnan about the problem of the DIA with random Galilean invariance are described. The mixing-length formula for drift-wave saturation is discussed in the context of closures that include nonlinear noise (shielded by$${\\mathcal{D}}$$). The role of$$R$in the calculation of the symmetry-breaking (zonostrophic) instability of homogeneous turbulence to the generation of inhomogeneous mean flows is addressed. The second-order cumulant expansion and the stochastic structural stability theory are also discussed in that context. In conclusion, various historical research threads are mentioned and representative entry points to the literature are given. In addition, some outstanding conceptual issues are enumerated.« less

A tutorial introduction to the statistical theory of turbulent plasmas, a half-century after Kadomtsev’s Plasma Turbulence and the resonance-broadening theory of Dupree and Weinstock

DOE PAGES

Krommes, John A.

2015-09-21

In honour of the 50th anniversary of the influential review/monograph on plasma turbulence by B. B. Kadomtsev as well as the seminal works of T. H. Dupree and J. Weinstock on resonance-broadening theory, an introductory tutorial is given about some highlights of the statistical–dynamical description of turbulent plasmas and fluids, including the ideas of nonlinear incoherent noise, coherent damping, and self-consistent dielectric response. The statistical closure problem is introduced. Incoherent noise and coherent damping are illustrated with a solvable model of passive advection. Self-consistency introduces turbulent polarization effects that are described by the dielectric functionmore » $${\\mathcal{D}}$$. Dupree’s method of using$${\\mathcal{D}}$$to estimate the saturation level of turbulence is described; then it is explained why a more complete theory that includes nonlinear noise is required. The general theory is best formulated in terms of Dyson equations for the covariance$C$$and an infinitesimal response function$$R$$, which subsumes$${\\mathcal{D}}$$. An important example is the direct-interaction approximation (DIA). It is shown how to use Novikov’s theorem to develop an$$\\boldsymbol{x}$$-space approach to the DIA that is complementary to the original$$\\boldsymbol{k}$$-space approach of Kraichnan. A dielectric function is defined for arbitrary quadratically nonlinear systems, including the Navier–Stokes equation, and an algorithm for determining the form of$${\\mathcal{D}}$$in the DIA is sketched. The independent insights of Kadomtsev and Kraichnan about the problem of the DIA with random Galilean invariance are described. The mixing-length formula for drift-wave saturation is discussed in the context of closures that include nonlinear noise (shielded by$${\\mathcal{D}}$$). The role of$$R$in the calculation of the symmetry-breaking (zonostrophic) instability of homogeneous turbulence to the generation of inhomogeneous mean flows is addressed. The second-order cumulant expansion and the stochastic structural stability theory are also discussed in that context. In conclusion, various historical research threads are mentioned and representative entry points to the literature are given. In addition, some outstanding conceptual issues are enumerated.« less

C2 Fragmentation Energy of C60 Revisited: Theory Disagrees with Most Experiments

NASA Technical Reports Server (NTRS)

Boese, A. Daniel; Scuseria, Gustavo E.

1998-01-01

Following our earlier work on the subject, we have carried out density functional theory (DFT) and second-order Moller-Plesset perturbation theory (MP2) calculations of the dissociation energy of the reaction C60 yields C58 + C2 using polarized basis sets and geometries optimized with DFT methods. The present theoretical results support an electronic fragmentation energy D(sub e) around 10-11 eV in disagreement with most experimental results that place the dissociation energy D(sub o) (including zero point energy) around 7-8 eV. The plausible errors remaining in the theoretical calculations are unlikely to account for this big difference (2-4 eV).

Thermodynamically self-consistent theory for the Blume-Capel model.

PubMed

Grollau, S; Kierlik, E; Rosinberg, M L; Tarjus, G

2001-04-01

We use a self-consistent Ornstein-Zernike approximation to study the Blume-Capel ferromagnet on three-dimensional lattices. The correlation functions and the thermodynamics are obtained from the solution of two coupled partial differential equations. The theory provides a comprehensive and accurate description of the phase diagram in all regions, including the wing boundaries in a nonzero magnetic field. In particular, the coordinates of the tricritical point are in very good agreement with the best estimates from simulation or series expansion. Numerical and analytical analysis strongly suggest that the theory predicts a universal Ising-like critical behavior along the lambda line and the wing critical lines, and a tricritical behavior governed by mean-field exponents.

Immunological and neuroimaging biomarkers of complicated grief

PubMed Central

O'Connor, Mary-Frances

2012-01-01

Complicated grief (CG) is a disorder marked by intense and persistent yearning for the deceased, in addition to other criteria. The present article reviews what is known about the immunologic and neuroimaging biomarkers of both acute grief and CG, Attachment theory and cognitive stress theory are reviewed as they pertain to bereavement, as is the biopsychosocial model of CG. Reduced immune cell function has been replicated in a variety of bereaved populations. The regional brain activation to grief cues frequently includes the dorsal anterior cingulate cortex and insula, and also the posterior cingulate cortex. Using theory to point to future research directions, we may eventually learn which biomarkers are helpful in predicting CG, and its treatment. PMID:22754286

Dualities and Curved Space Partition Functions of Supersymmetric Theories

NASA Astrophysics Data System (ADS)

Agarwal, Prarit

In this dissertation we discuss some conjectured dualities in supersymmetric field theories and provide non-trivial checks for these conjectures. A quick review of supersymmetry and related topics is provided in chapter 1. In chapter 2, we develop a method to identify the so called BPS states in the Hilbert space of a supersymmetric field theory (that preserves at least two real supercharges) on a generic curved space. As an application we obtain the superconformal index (SCI) of 4d theories. The large N SCI of quiver gauge theories has been previously noticed to factorize over the set of extremal BPS mesonic operators. In chapter 3, we reformulate this factorization in terms of the zigzag paths in the dimer model associated to the quiver and extend the factorization theorem of the index to include theories obtained from D-branes probing orbifold singularities. In chapter 4, we consider the dualities in two classes of 3 dimensional theories. The first class consist of dualities of certain necklace type Chern-Simons (CS) quiver gauge theories. A non trivial check of these dualities is provided by matching their squashed sphere partition functions. The second class consists of theories whose duals are described by a collection of free fields. In such cases, due to mixing between the superconformal R-symmetry and accidental symmetries, the matching of electric and magnetic partition functions is not straightforward. We provide a prescription to rectify this mismatch. In chapter 5, we consider some the N = 1 4d theories with orthogonal and symplectic gauge groups, arising from N = 1 preserving reduction of 6d theories on a Riemann surface. This construction allows us to dual descriptions of 4d theories. Some of the dual frames have no known Lagrangian description. We check the dualities by computing the anomaly coefficients and the superconformal indices. We also give a prescription to write the index of the theory obtained by reduction of 6d theories on a three punctured sphere with Z2 and Z3 twist lines and verify that it exhibits the conjectured symmetry enhancement from G2 x U Sp(6) to E 7. In chapter 6, we continue our study of 4d theories obtained from reduction of 6d theories. We introduce a new type of object that we call the 'Fan' and show how to construct new N = 1 superconformal theories using the Fan. In chapter 7, we demonstrate the existence of an infinite number of theories that are either dual to or exhibit a cascade of RG flows down to the SU(N) SQCD with four flavors and a quartic superpotential.

Colour-dressed hexagon tessellations for correlation functions and non-planar corrections

NASA Astrophysics Data System (ADS)

Eden, Burkhard; Jiang, Yunfeng; le Plat, Dennis; Sfondrini, Alessandro

2018-02-01

We continue the study of four-point correlation functions by the hexagon tessellation approach initiated in [38] and [39]. We consider planar tree-level correlation functions in N=4 supersymmetric Yang-Mills theory involving two non-protected operators. We find that, in order to reproduce the field theory result, it is necessary to include SU( N) colour factors in the hexagon formalism; moreover, we find that the hexagon approach as it stands is naturally tailored to the single-trace part of correlation functions, and does not account for multi-trace admixtures. We discuss how to compute correlators involving double-trace operators, as well as more general 1 /N effects; in particular we compute the whole next-to-leading order in the large- N expansion of tree-level BMN two-point functions by tessellating a torus with punctures. Finally, we turn to the issue of "wrapping", Lüscher-like corrections. We show that SU( N) colour-dressing reproduces an earlier empirical rule for incorporating single-magnon wrapping, and we provide a direct interpretation of such wrapping processes in terms of N=2 supersymmetric Feynman diagrams.

Chemical accuracy from quantum Monte Carlo for the benzene dimer.

PubMed

Azadi, Sam; Cohen, R E

2015-09-14

We report an accurate study of interactions between benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory using different van der Waals functionals. In our quantum Monte Carlo (QMC) calculations, we use accurate correlated trial wave functions including three-body Jastrow factors and backflow transformations. We consider two benzene molecules in the parallel displaced geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimal VMC and DMC binding energies of -2.3(4) and -2.7(3) kcal/mol, respectively. The best estimate of the coupled-cluster theory through perturbative triplets/complete basis set limit is -2.65(2) kcal/mol [Miliordos et al., J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, comparable to results from the best quantum chemistry methods.

Turbulent Equilibria for Charged Particles in Space

NASA Astrophysics Data System (ADS)

Yoon, Peter

2017-04-01

The solar wind electron distribution function is apparently composed of several components including non-thermal tail population. The electron distribution that contains energetic tail feature is well fitted with the kappa distribution function. The solar wind protons also possess quasi power-law tail distribution function that is well fitted with an inverse power law model. The present paper discusses the latest theoretical development regarding the dynamical steady-state solution of electrons and Langmuir turbulence that are in turbulent equilibrium. According to such a theory, the Maxwellian and kappa distribution functions for the electrons emerge as the only two possible solution that satisfy the steady-state weak turbulence plasma kinetic equation. For the proton inverse power-law tail problem, a similar turbulent equilibrium solution can be conceived of, but instead of high-frequency Langmuir fluctuation, the theory involves low-frequency kinetic Alfvenic turbulence. The steady-state solution of the self-consistent proton kinetic equation and wave kinetic equation for Alfvenic waves can be found in order to obtain a self-consistent solution for the inverse power law tail distribution function.

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.

Scale Refinement and Initial Evaluation of a Behavioral Health Function Measurement Tool for Work Disability Evaluation

PubMed Central

Marfeo, Elizabeth E.; Ni, Pengsheng; Bogusz, Kara; Meterko, Mark; McDonough, Christine M.; Chan, Leighton; Rasch, Elizabeth K.; Brandt, Diane E.; Jette, Alan M.

2014-01-01

Objectives To use item response theory (IRT) data simulations to construct and perform initial psychometric testing of a newly developed instrument, the Social Security Administration Behavioral Health Function (SSA-BH) instrument, that aims to assess behavioral health functioning relevant to the context of work. Design Cross-sectional survey followed by item response theory (IRT) calibration data simulations Setting Community Participants A sample of individuals applying for SSA disability benefits, claimants (N=1015), and a normative comparative sample of US adults (N=1000) Interventions None. Main Outcome Measure Social Security Administration Behavioral Health Function (SSA-BH) measurement instrument Results Item response theory analyses supported the unidimensionality of four SSA-BH scales: Mood and Emotions (35 items), Self-Efficacy (23 items), Social Interactions (6 items), and Behavioral Control (15 items). All SSA-BH scales demonstrated strong psychometric properties including reliability, accuracy, and breadth of coverage. High correlations of the simulated 5- or 10- item CATs with the full item bank indicated robust ability of the CAT approach to comprehensively characterize behavioral health function along four distinct dimensions. Conclusions Initial testing and evaluation of the SSA-BH instrument demonstrated good accuracy, reliability, and content coverage along all four scales. Behavioral function profiles of SSA claimants were generated and compared to age and sex matched norms along four scales: Mood and Emotions, Behavioral Control, Social Interactions, and Self-Efficacy. Utilizing the CAT based approach offers the ability to collect standardized, comprehensive functional information about claimants in an efficient way, which may prove useful in the context of the SSA’s work disability programs. PMID:23542404

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.

Generalized slow roll in the unified effective field theory of inflation

NASA Astrophysics Data System (ADS)

Motohashi, Hayato; Hu, Wayne

2017-07-01

We provide a compact and unified treatment of power spectrum observables for the effective field theory (EFT) of inflation with the complete set of operators that lead to second-order equations of motion in metric perturbations in both space and time derivatives, including Horndeski and Gleyzes-Langlois-Piazza-Vernizzi theories. We relate the EFT operators in ADM form to the four additional free functions of time in the scalar and tensor equations. Using the generalized slow-roll formalism, we show that each power spectrum can be described by an integral over a single source that is a function of its respective sound horizon. With this correspondence, existing model independent constraints on the source function can be simply reinterpreted in the more general inflationary context. By expanding these sources around an optimized freeze-out epoch, we also provide characterizations of these spectra in terms of five slow-roll hierarchies whose leading-order forms are compact and accurate as long as EFT coefficients vary only on time scales greater than an e -fold. We also clarify the relationship between the unitary gauge observables employed in the EFT and the comoving gauge observables of the postinflationary universe.

Left inferior-parietal lobe activity in perspective tasks: identity statements

PubMed Central

Arora, Aditi; Weiss, Benjamin; Schurz, Matthias; Aichhorn, Markus; Wieshofer, Rebecca C.; Perner, Josef

2015-01-01

We investigate the theory that the left inferior parietal lobe (IPL) is closely associated with tracking potential differences of perspective. Developmental studies find that perspective tasks are mastered at around 4 years of age. Our first study, meta-analyses of brain imaging studies shows that perspective tasks specifically activate a region in the left IPL and precuneus. These tasks include processing of false belief, visual perspective, and episodic memory. We test the location specificity theory in our second study with an unusual and novel kind of perspective task: identity statements. According to Frege's classical logical analysis, identity statements require appreciation of modes of presentation (perspectives). We show that identity statements, e.g., “the tour guide is also the driver” activate the left IPL in contrast to a control statements, “the tour guide has an apprentice.” This activation overlaps with the activations found in the meta-analysis. This finding is confirmed in a third study with different types of statements and different comparisons. All studies support the theory that the left IPL has as one of its overarching functions the tracking of perspective differences. We discuss how this function relates to the bottom-up attention function proposed for the bilateral IPL. PMID:26175677

Causal-explanatory pluralism: How intentions, functions, and mechanisms influence causal ascriptions.

PubMed

Lombrozo, Tania

2010-12-01

Both philosophers and psychologists have argued for the existence of distinct kinds of explanations, including teleological explanations that cite functions or goals, and mechanistic explanations that cite causal mechanisms. Theories of causation, in contrast, have generally been unitary, with dominant theories focusing either on counterfactual dependence or on physical connections. This paper argues that both approaches to causation are psychologically real, with different modes of explanation promoting judgments more or less consistent with each approach. Two sets of experiments isolate the contributions of counterfactual dependence and physical connections in causal ascriptions involving events with people, artifacts, or biological traits, and manipulate whether the events are construed teleologically or mechanistically. The findings suggest that when events are construed teleologically, causal ascriptions are sensitive to counterfactual dependence and relatively insensitive to the presence of physical connections, but when events are construed mechanistically, causal ascriptions are sensitive to both counterfactual dependence and physical connections. The conclusion introduces an account of causation, an "exportable dependence theory," that provides a way to understand the contributions of physical connections and teleology in terms of the functions of causal ascriptions. Copyright © 2010 Elsevier Inc. All rights reserved.

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

Theory of Ion and Water Transport in Reverse-Osmosis Membranes

NASA Astrophysics Data System (ADS)

Oren, Y. S.; Biesheuvel, P. M.

2018-02-01

We present a theory for ion and water transport through reverse-osmosis (RO) membranes based on a Maxwell-Stefan framework combined with hydrodynamic theory for the reduced motion of particles in thin pores. We take into account all driving forces and frictions both on the fluid (water) and on the ions including ion-fluid friction and ion-wall friction. By including the acid-base characteristic of the carbonic acid system, the boric acid system, H3O+/OH- , and the membrane charge, we locally determine p H , the effective charge of the membrane, and the dissociation degree of carbonic acid and boric acid. We present calculation results for an experiment with fixed feed concentration, where effluent composition is a self-consistent function of fluxes through the membrane. A comparison with experimental results from literature for fluid flow vs pressure, and for salt and boron rejection, shows that our theory agrees very well with the available data. Our model is based on realistic assumptions for the effective size of the ions and makes use of a typical pore size of a commercial RO membrane.

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

PubMed

Kananenka, Alexei A; Zgid, Dominika

2017-11-14

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

Support of A Summer School Workshop and Workshop Focused on Theory and Applications of Time-Dependent Density Functional Theory

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

Maitra, Neepa

The first US-based summer school and workshop on Time-Dependent Density Functional Theory (TDDFT) was held July 11-21, 2017 in Telluride, CO. This grant provided funding to enable 33 students to attend the school, specifically with lodging and registration fee reductions. TDDFT is increasingly used in computational molecular and materials science to calculate electronic-excitation spectra and dynamics in a wide variety of applications, including photocatalysis, photo-controlled bond dissociation, and light-induced charge transfer. Software development in this community targets multiple software packages, many of which are open source, such as octopus, NWchem and Qb@ll, which are the ones our school focused on.more » The goal of this first iteration was to create a home for a national community of scholars, including users and developers, with a deep understanding of TDDFT, its capabilities, limitations, and high-performance computing context. We used this opportunity to explore interest in such an event in the future and based on overwhelmingly positive feedback from students and teachers, we intend to hold a similar school+workshop every two years in the US, in order to maintain the high level of interest that we witnessed and the enthusiasm amongst participants.« less

Classical Field Theory and the Stress-Energy Tensor

NASA Astrophysics Data System (ADS)

Swanson, Mark S.

2015-09-01

This book is a concise introduction to the key concepts of classical field theory for beginning graduate students and advanced undergraduate students who wish to study the unifying structures and physical insights provided by classical field theory without dealing with the additional complication of quantization. In that regard, there are many important aspects of field theory that can be understood without quantizing the fields. These include the action formulation, Galilean and relativistic invariance, traveling and standing waves, spin angular momentum, gauge invariance, subsidiary conditions, fluctuations, spinor and vector fields, conservation laws and symmetries, and the Higgs mechanism, all of which are often treated briefly in a course on quantum field theory. The variational form of classical mechanics and continuum field theory are both developed in the time-honored graduate level text by Goldstein et al (2001). An introduction to classical field theory from a somewhat different perspective is available in Soper (2008). Basic classical field theory is often treated in books on quantum field theory. Two excellent texts where this is done are Greiner and Reinhardt (1996) and Peskin and Schroeder (1995). Green's function techniques are presented in Arfken et al (2013).

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.

2D Quantum Simulation of MOSFET Using the Non Equilibrium Green's Function Method

NASA Technical Reports Server (NTRS)

Svizhenko, Alexel; Anantram, M. P.; Govindan, T. R.; Yan, Jerry (Technical Monitor)

2000-01-01

The objectives this viewgraph presentation summarizes include: (1) the development of a quantum mechanical simulator for ultra short channel MOSFET simulation, including theory, physical approximations, and computer code; (2) explore physics that is not accessible by semiclassical methods; (3) benchmarking of semiclassical and classical methods; and (4) study other two-dimensional devices and molecular structure, from discretized Hamiltonian to tight-binding Hamiltonian.

The influence of the great inequality on the secular disturbing function of the planetary system.

NASA Technical Reports Server (NTRS)

Musen, P.

1971-01-01

This paper derives the contribution by the great inequality to the secular disturbing function of the principal planets. Andoyer's expansion of the planetary disturbing function and von Zeipel's method of eliminating the periodic terms is employed; thereby, the corrected secular disturbing function for the planetary system is derived. The conclusion is drawn that the canonicity of the equations for the secular variation of the heliocentric elements can be preserved if there be retained, in the secular disturbing function, terms only of the second and fourth order relative to the eccentricity and inclinations. The Krylov-Bogoliubov method is suggested for eliminating periodic terms, if it is desired to include the secular perturbations of the fifth and higher order in the heliocentric elements. The additional part of the secular disturbing function derived in this paper can be included in existing theories of the secular effects of principal planets.

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.

Cubic and orthorhombic structures of aluminum hydride Al H3 predicted by a first-principles study

NASA Astrophysics Data System (ADS)

Ke, Xuezhi; Kuwabara, Akihide; Tanaka, Isao

2005-05-01

The most stable structure of aluminum hydride AlH3 is believed to be a hexagonal symmetry. However, using the density functional theory, we have identified two more stable structures for the AlH3 with the cubic and orthorhombic symmetries. Based on the quasiharmonic approximation, the cubic and orthorhombic AlH3 are almost degenerate when the zero-point energies are included. The geometric and electronic structures, the phonon, and the thermodynamic properties for the hexagonal, cubic, and orthorhombic AlH3 have been studied by means of density functional theory and direct ab initio force constant approach. The calculated electronic structures, phonon density of states, and thermodynamic functions [including S(T) and H(T)-H(0) ] for the three hydrides are similar. The results show that these three hydrides have negative enthalpies of formation, but positive free energies of formation. This conclusion is the same as that made by Wolverton for the hexagonal AlH3 [Phys. Rev. B 69, 144109 (2004)]. The thermodynamic properties indicate that the orthorhombic and cubic AlH3 should be more difficult to dissociate than the hexagonal AlH3 .

Continuum theory of lipid bilayer electrostatics.

PubMed

Gerami, R; Bruinsma, R F

2009-10-01

In order to address the concerns about the applicability of the continuum theory of lipid bilayers, we generalize it by including a film with uniaxial dielectric properties representing the polar head groups of the lipid molecules. As a function of the in-plane dielectric constant κ|| of this film, we encounter a sequence of different phases. For low values of κ||, transmembrane pores have aqueous cores, ions are repelled by the bilayer, and the ion permeability of the bilayer is independent of the ion radius as in the existing theory. For increasing κ||, a threshold is reached--of the order of the dielectric constant of water--beyond which ions are attracted to the lipid bilayer by generic polarization attraction, transmembrane pores collapse, and the ion permeability becomes sensitively dependent on the ion radius, results that are more consistent with experimental and numerical studies of the interaction of ions with neutral lipid bilayers. At even higher values of κ||, the ion/pore complexes are predicted to condense in the form of extended arrays. The generalized continuum theory can be tested quantitatively by studies of the ion permeability as a function of salt concentration and co-surfactant concentration.

General theory of excitation energy transfer in donor-mediator-acceptor systems.

PubMed

Kimura, Akihiro

2009-04-21

General theory of the excitation energy transfer (EET) in the case of donor-mediator-acceptor system was constructed by using generalized master equation (GME). In this theory, we consider the direct and indirect transitions in the EET consistently. Hence, our theory includes the quantum mechanical interference between the direct and indirect transitions automatically. Memory functions in the GME were expressed by the overlap integrals among the time-dependent emission spectrum of the donor, the absorption spectrum of the mediator, the time-dependent emission spectrum of the mediator, and the absorption spectrum of the acceptor. In the Markov limit of the memory functions, we obtained the rate of EET which consists of three terms due to the direct transition, the indirect transition, and the interference between them. We found that the interference works effectively in the limit of slow thermalization at the intermediate state. The formula of EET rate in this limit was expressed by the convolution of the EET interaction and optical spectra. The interference effect strongly depends on the width of the absorption spectrum of mediator molecule and the energy gap between the donor and the mediator molecules.

On gauge independence for gauge models with soft breaking of BRST symmetry

NASA Astrophysics Data System (ADS)

Reshetnyak, Alexander

2014-12-01

A consistent quantum treatment of general gauge theories with an arbitrary gauge-fixing in the presence of soft breaking of the BRST symmetry in the field-antifield formalism is developed. It is based on a gauged (involving a field-dependent parameter) version of finite BRST transformations. The prescription allows one to restore the gauge-independence of the effective action at its extremals and therefore also that of the conventional S-matrix for a theory with BRST-breaking terms being additively introduced into a BRST-invariant action in order to achieve a consistency of the functional integral. We demonstrate the applicability of this prescription within the approach of functional renormalization group to the Yang-Mills and gravity theories. The Gribov-Zwanziger action and the refined Gribov-Zwanziger action for a many-parameter family of gauges, including the Coulomb, axial and covariant gauges, are derived perturbatively on the basis of finite gauged BRST transformations starting from Landau gauge. It is proved that gauge theories with soft breaking of BRST symmetry can be made consistent if the transformed BRST-breaking terms satisfy the same soft BRST symmetry breaking condition in the resulting gauge as the untransformed ones in the initial gauge, and also without this requirement.

How to test the threat-simulation theory.

PubMed

Revonsuo, Antti; Valli, Katja

2008-12-01

Malcolm-Smith, Solms, Turnbull and Tredoux [Malcolm-Smith, S., Solms, M.,Turnbull, O., & Tredoux, C. (2008). Threat in dreams: An adaptation? Consciousness and Cognition, 17, 1281-1291.] have made an attempt to test the Threat-Simulation Theory (TST), a theory offering an evolutionary psychological explanation for the function of dreaming [Revonsuo, A. (2000a). The reinterpretation of dreams: An evolutionary hypothesis of the function of dreaming. Behavioral and Brain Sciences, 23(6), 877-901]. Malcolm-Smith et al. argue that empirical evidence from their own study as well as from some other studies in the literature does not support the main predictions of the TST: that threatening events are frequent and overrepresented in dreams, that exposure to real threats activates the threat-simulation system, and that dream threats contain realistic rehearsals of threat avoidance responses. Other studies, including our own, have come up with results and conclusions that are in conflict with those of Malcolm-Smith et al. In this commentary, we provide an analysis of the sources of these disagreements, and their implications to the TST. Much of the disagreement seems to stem from differing interpretations of the theory and, consequently, of differing methods to test it.

DC conductivities with momentum dissipation in Horndeski theories

DOE PAGES

Jiang, Wei-Jian; Liu, Hai-Shan; Lü, H.; ...

2017-07-17

In this paper, we consider two four-dimensional Horndeski-type gravity theories with scalar fields that give rise to solutions with momentum dissipation in the dual boundary theories. Firstly, we study Einstein-Maxwell theory with a Horndeski axion term and two additional free axions which are responsible for momentum dissipation. We construct static electrically charged AdS planar black hole solutions in this theory and calculate analytically the holographic DC conductivity of the dual field theory. We then generalize the results to include magnetic charge in the black hole solution. Secondly, we analyze Einstein-Maxwell theory with two Horndeski axions which are used for momentummore » dissipation. We obtain AdS planar black hole solutions in the theory and we calculate the holographic DC conductivity of the dual field theory. The theory has a critical point α+γΛ = 0, beyond which the kinetic terms of the Horndeski axions become ghost-like. The conductivity as a function of temperature behaves qualitatively like that of a conductor below the critical point, becoming semiconductor-like at the critical point. Beyond the critical point, the ghost-like nature of the Horndeski fields is associated with the onset of unphysical singular or negative conductivities. Some further generalisations of the above theories are considered also.« less

DC conductivities with momentum dissipation in Horndeski theories

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

Jiang, Wei-Jian; Liu, Hai-Shan; Lü, H.

In this paper, we consider two four-dimensional Horndeski-type gravity theories with scalar fields that give rise to solutions with momentum dissipation in the dual boundary theories. Firstly, we study Einstein-Maxwell theory with a Horndeski axion term and two additional free axions which are responsible for momentum dissipation. We construct static electrically charged AdS planar black hole solutions in this theory and calculate analytically the holographic DC conductivity of the dual field theory. We then generalize the results to include magnetic charge in the black hole solution. Secondly, we analyze Einstein-Maxwell theory with two Horndeski axions which are used for momentummore » dissipation. We obtain AdS planar black hole solutions in the theory and we calculate the holographic DC conductivity of the dual field theory. The theory has a critical point α+γΛ = 0, beyond which the kinetic terms of the Horndeski axions become ghost-like. The conductivity as a function of temperature behaves qualitatively like that of a conductor below the critical point, becoming semiconductor-like at the critical point. Beyond the critical point, the ghost-like nature of the Horndeski fields is associated with the onset of unphysical singular or negative conductivities. Some further generalisations of the above theories are considered also.« less

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.

Effective description of higher-order scalar-tensor theories

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

Langlois, David; Mancarella, Michele; Vernizzi, Filippo

Most existing theories of dark energy and/or modified gravity, involving a scalar degree of freedom, can be conveniently described within the framework of the Effective Theory of Dark Energy, based on the unitary gauge where the scalar field is uniform. We extend this effective approach by allowing the Lagrangian in unitary gauge to depend on the time derivative of the lapse function. Although this dependence generically signals the presence of an extra scalar degree of freedom, theories that contain only one propagating scalar degree of freedom, in addition to the usual tensor modes, can be constructed by requiring the initialmore » Lagrangian to be degenerate. Starting from a general quadratic action, we derive the dispersion relations for the linear perturbations around Minkowski and a cosmological background. Our analysis directly applies to the recently introduced Degenerate Higher-Order Scalar-Tensor (DHOST) theories. For these theories, we find that one cannot recover a Poisson-like equation in the static linear regime except for the subclass that includes the Horndeski and so-called 'beyond Horndeski' theories. We also discuss Lorentz-breaking models inspired by Horava gravity.« less

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

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.

A Holistic Model for Wellness and Prevention over the Life Span.

ERIC Educational Resources Information Center

Witmer, J. Melvin; Sweeney, Thomas J.

1992-01-01

Presents integrated paradigm for wellness and prevention over the life span for purpose of theory building, research, clinical application, education, advocacy, and consciousness raising. Model described includes 11 characteristics desirable for optimal health and functioning. Notes characteristics are expressed through five life tasks of…

The How and Why of Chemical Reactions

ERIC Educational Resources Information Center

Schubert, Leo

1970-01-01

Presents a discussion of some of the fundamental concepts in thermodynamics and quantum mechanics including entropy, enthalpy, free energy, the partition function, chemical kinetics, transition state theory, the making and breaking of chemical bonds, electronegativity, ion sizes, intermolecular energies and of their role in explaining the nature…

Basic Books in the Mass Media.

ERIC Educational Resources Information Center

Blum, Eleanor

References to information on the background, structure, function, contents, and effects of mass communications are provided in this annotated booklist. Material is included on theory, popular culture, the Black press, communications technology, the underground press and film, and mass media violence and the entries are arranged according to the…

CrasyDSE: A framework for solving Dyson–Schwinger equations☆

PubMed Central

Huber, Markus Q.; Mitter, Mario

2012-01-01

Dyson–Schwinger equations are important tools for non-perturbative analyses of quantum field theories. For example, they are very useful for investigations in quantum chromodynamics and related theories. However, sometimes progress is impeded by the complexity of the equations. Thus automating parts of the calculations will certainly be helpful in future investigations. In this article we present a framework for such an automation based on a C++ code that can deal with a large number of Green functions. Since also the creation of the expressions for the integrals of the Dyson–Schwinger equations needs to be automated, we defer this task to a Mathematica notebook. We illustrate the complete workflow with an example from Yang–Mills theory coupled to a fundamental scalar field that has been investigated recently. As a second example we calculate the propagators of pure Yang–Mills theory. Our code can serve as a basis for many further investigations where the equations are too complicated to tackle by hand. It also can easily be combined with DoFun, a program for the derivation of Dyson–Schwinger equations.1 Program summary Program title: CrasyDSE Catalogue identifier: AEMY _v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEMY_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.: 49030 No. of bytes in distributed program, including test data, etc.: 303958 Distribution format: tar.gz Programming language: Mathematica 8 and higher, C++. Computer: All on which Mathematica and C++ are available. Operating system: All on which Mathematica and C++ are available (Windows, Unix, Mac OS). Classification: 11.1, 11.4, 11.5, 11.6. Nature of problem: Solve (large) systems of Dyson–Schwinger equations numerically. Solution method: Create C++ functions in Mathematica to be used for the numeric code in C++. This code uses structures to handle large numbers of Green functions. Unusual features: Provides a tool to convert Mathematica expressions into C++ expressions including conversion of function names. Running time: Depending on the complexity of the investigated system solving the equations numerically can take seconds on a desktop PC to hours on a cluster. PMID:25540463

CrasyDSE: A framework for solving Dyson-Schwinger equations.

PubMed

Huber, Markus Q; Mitter, Mario

2012-11-01

Dyson-Schwinger equations are important tools for non-perturbative analyses of quantum field theories. For example, they are very useful for investigations in quantum chromodynamics and related theories. However, sometimes progress is impeded by the complexity of the equations. Thus automating parts of the calculations will certainly be helpful in future investigations. In this article we present a framework for such an automation based on a C++ code that can deal with a large number of Green functions. Since also the creation of the expressions for the integrals of the Dyson-Schwinger equations needs to be automated, we defer this task to a Mathematica notebook. We illustrate the complete workflow with an example from Yang-Mills theory coupled to a fundamental scalar field that has been investigated recently. As a second example we calculate the propagators of pure Yang-Mills theory. Our code can serve as a basis for many further investigations where the equations are too complicated to tackle by hand. It also can easily be combined with DoFun , a program for the derivation of Dyson-Schwinger equations. Program title : CrasyDSE Catalogue identifier : AEMY _v1_0 Program summary URL : http://cpc.cs.qub.ac.uk/summaries/AEMY_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. : 49030 No. of bytes in distributed program, including test data, etc. : 303958 Distribution format : tar.gz Programming language : Mathematica 8 and higher, C++ . Computer : All on which Mathematica and C++ are available. Operating system : All on which Mathematica and C++ are available (Windows, Unix, Mac OS). Classification : 11.1, 11.4, 11.5, 11.6. Nature of problem : Solve (large) systems of Dyson-Schwinger equations numerically. Solution method : Create C++ functions in Mathematica to be used for the numeric code in C++ . This code uses structures to handle large numbers of Green functions. Unusual features : Provides a tool to convert Mathematica expressions into C++ expressions including conversion of function names. Running time : Depending on the complexity of the investigated system solving the equations numerically can take seconds on a desktop PC to hours on a cluster.

CrasyDSE: A framework for solving Dyson-Schwinger equations

NASA Astrophysics Data System (ADS)

Huber, Markus Q.; Mitter, Mario

2012-11-01

Dyson-Schwinger equations are important tools for non-perturbative analyses of quantum field theories. For example, they are very useful for investigations in quantum chromodynamics and related theories. However, sometimes progress is impeded by the complexity of the equations. Thus automating parts of the calculations will certainly be helpful in future investigations. In this article we present a framework for such an automation based on a C++ code that can deal with a large number of Green functions. Since also the creation of the expressions for the integrals of the Dyson-Schwinger equations needs to be automated, we defer this task to a Mathematica notebook. We illustrate the complete workflow with an example from Yang-Mills theory coupled to a fundamental scalar field that has been investigated recently. As a second example we calculate the propagators of pure Yang-Mills theory. Our code can serve as a basis for many further investigations where the equations are too complicated to tackle by hand. It also can easily be combined with DoFun, a program for the derivation of Dyson-Schwinger equations.

A Systematic Approach for Computing Zero-Point Energy, Quantum Partition Function, and Tunneling Effect Based on Kleinert's Variational Perturbation Theory.

PubMed

Wong, Kin-Yiu; Gao, Jiali

2008-09-09

In this paper, we describe an automated integration-free path-integral (AIF-PI) method, based on Kleinert's variational perturbation (KP) theory, to treat internuclear quantum-statistical effects in molecular systems. We have developed an analytical method to obtain the centroid potential as a function of the variational parameter in the KP theory, which avoids numerical difficulties in path-integral Monte Carlo or molecular dynamics simulations, especially at the limit of zero-temperature. Consequently, the variational calculations using the KP theory can be efficiently carried out beyond the first order, i.e., the Giachetti-Tognetti-Feynman-Kleinert variational approach, for realistic chemical applications. By making use of the approximation of independent instantaneous normal modes (INM), the AIF-PI method can readily be applied to many-body systems. Previously, we have shown that in the INM approximation, the AIF-PI method is accurate for computing the quantum partition function of a water molecule (3 degrees of freedom) and the quantum correction factor for the collinear H(3) reaction rate (2 degrees of freedom). In this work, the accuracy and properties of the KP theory are further investigated by using the first three order perturbations on an asymmetric double-well potential, the bond vibrations of H(2), HF, and HCl represented by the Morse potential, and a proton-transfer barrier modeled by the Eckart potential. The zero-point energy, quantum partition function, and tunneling factor for these systems have been determined and are found to be in excellent agreement with the exact quantum results. Using our new analytical results at the zero-temperature limit, we show that the minimum value of the computed centroid potential in the KP theory is in excellent agreement with the ground state energy (zero-point energy) and the position of the centroid potential minimum is the expectation value of particle position in wave mechanics. The fast convergent property of the KP theory is further examined in comparison with results from the traditional Rayleigh-Ritz variational approach and Rayleigh-Schrödinger perturbation theory in wave mechanics. The present method can be used for thermodynamic and quantum dynamic calculations, including to systematically determine the exact value of zero-point energy and to study kinetic isotope effects for chemical reactions in solution and in enzymes.

Tribute to Julian Schwinger

NASA Astrophysics Data System (ADS)

Kohn, Walter

It is a melancholy privilege for me to take part in this symposium in honor of my venerated teacher, Julian Schwinger. All of us here know that his brilliant scientific insights and methodologies have l deep imprints across the entire spectrum of theoretical physics, both pure and applied. No doubt his most outstanding work was his monumental relativistically covariant renormalization theory of quantum electrodynamics; other areas which he substantially reshaped include quantum gauge theories, whose significance he was one of the first to realize; nuclear physics — beginning with his first papers written as a teenager and in which he offered perhaps the first comprehensive lecture course; the theory of waveguides, a powerful reformulation during World War II in terms of tensor Green's functions and variational principles; scattering theory; particle accelerators; and, very broadly, the structure of elementary particle theory…

Relaxation spectra of binary blends: Extension of the Doi-Edwards theory

NASA Astrophysics Data System (ADS)

Tchesnokov, M. A.; Molenaar, J.; Slot, J. J. M.; Stepanyan, R.

2007-10-01

A molecular model is presented which allows the calculation of the stress relaxation function G for binary blends consisting of two monodisperse samples with arbitrary molecular weights. It extends the Doi-Edwards reptation theory (Doi M. and Edwards S. F., The Theory of Polymer Dynamics (Oxford Press, New York) 1986) to highly polydisperse melts by including constraint release (CR) and thermal fluctuations (CLF), yet making use of the same input parameters. The model reveals an explicit nonlinear dependence of CR frequency in the blend on the blend's molecular weight distribution (MWD). It provides an alternative way to quantify polydisperse systems compared to the widely used "double-reptation" theories. The results of the present model are in a good agreement with the experimental data given in Rubinstein M. and Colby R. H., J. Chem. Phys., 89 (1988) 5291.

M2-brane surface operators and gauge theory dualities in Toda

NASA Astrophysics Data System (ADS)

Gomis, Jaume; Le Floch, Bruno

2016-04-01

We give a microscopic two dimensional {N} = (2, 2) gauge theory description of arbitrary M2-branes ending on N f M5-branes wrapping a punctured Riemann surface. These realize surface operators in four dimensional {N} = 2 field theories. We show that the expectation value of these surface operators on the sphere is captured by a Toda CFT correlation function in the presence of an additional degenerate vertex operator labelled by a representation {R} of SU( N f ), which also labels M2-branes ending on M5-branes. We prove that symmetries of Toda CFT correlators provide a geometric realization of dualities between two dimensional gauge theories, including {N} = (2, 2) analogues of Seiberg and Kutasov-Schwimmer dualities. As a bonus, we find new explicit conformal blocks, braiding matrices, and fusion rules in Toda CFT.

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.

Cosmological perturbation theory in 1+1 dimensions

NASA Astrophysics Data System (ADS)

McQuinn, Matthew; White, Martin

2016-01-01

Many recent studies have highlighted certain failures of the standard Eulerian-space cosmological perturbation theory (SPT). Its problems include (1) not capturing large-scale bulk flows [leading to an Script O( 1) error in the 1-loop SPT prediction for the baryon acoustic peak in the correlation function], (2) assuming that the Universe behaves as a pressureless, inviscid fluid, and (3) treating fluctuations on scales that are non-perturbative as if they were. Recent studies have highlighted the successes of perturbation theory in Lagrangian space or theories that solve equations for the effective dynamics of smoothed fields. Both approaches mitigate some or all of the aforementioned issues with SPT. We discuss these physical developments by specializing to the simplified 1D case of gravitationally interacting sheets, which allows us to substantially reduces the analytic overhead and still (as we show) maintain many of the same behaviors as in 3D. In 1D, linear-order Lagrangian perturbation theory ("the Zeldovich approximation") is exact up to shell crossing, and we prove that nth-order Eulerian perturbation theory converges to the Zeldovich approximation as narrow ∞. In no 1D cosmology that we consider (including a CDM-like case and power-law models) do these theories describe accurately the matter power spectrum on any mildly nonlinear scale. We find that theories based on effective equations are much more successful at describing the dynamics. Finally, we discuss many topics that have recently appeared in the perturbation theory literature such as beat coupling, the shift and smearing of the baryon acoustic oscillation feature, and the advantages of Fourier versus configuration space. Our simplified 1D case serves as an intuitive review of these perturbation theory results.