A path model investigation of neurocognition, theory of mind, social competence, negative symptoms and real-world functioning in schizophrenia.

PubMed

Couture, Shannon M; Granholm, Eric L; Fish, Scott C

2011-02-01

Problems in real-world functioning are pervasive in schizophrenia and much recent effort has been devoted to uncovering factors which contribute to poor functioning. The goal of this study was to examine the role of four such factors: social cognition (theory of mind), neurocognition, negative symptoms, and functional capacity (social competence). 178 individuals with schizophrenia or schizoaffective disorder completed measures of theory of mind, neurocognition, negative symptoms, social competence, and self-reported functioning. Path models sought to determine the relationships among these variables. Theory of mind as indexed by the Hinting Task partially mediated the relationship between neurocognition and social competence, and negative symptoms and social competence demonstrated significant direct paths with self-reported functioning. Study results suggest theory of mind serves as an important mediator in addition to previously investigated social cognitive domains of emotional and social perception. The current study also highlights the need to determine variables which mediate the relationship between functional capacity and real-world functioning. Copyright © 2010 Elsevier B.V. All rights reserved.

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.

Assessment of Differential Item Functioning under Cognitive Diagnosis Models: The DINA Model Example

ERIC Educational Resources Information Center

Li, Xiaomin; Wang, Wen-Chung

2015-01-01

The assessment of differential item functioning (DIF) is routinely conducted to ensure test fairness and validity. Although many DIF assessment methods have been developed in the context of classical test theory and item response theory, they are not applicable for cognitive diagnosis models (CDMs), as the underlying latent attributes of CDMs are…

Mixture Item Response Theory-MIMIC Model: Simultaneous Estimation of Differential Item Functioning for Manifest Groups and Latent Classes

ERIC Educational Resources Information Center

Bilir, Mustafa Kuzey

2009-01-01

This study uses a new psychometric model (mixture item response theory-MIMIC model) that simultaneously estimates differential item functioning (DIF) across manifest groups and latent classes. Current DIF detection methods investigate DIF from only one side, either across manifest groups (e.g., gender, ethnicity, etc.), or across latent classes…

Charge redistribution in QM:QM ONIOM model systems: a constrained density functional theory approach

NASA Astrophysics Data System (ADS)

Beckett, Daniel; Krukau, Aliaksandr; Raghavachari, Krishnan

2017-11-01

The ONIOM hybrid method has found considerable success in QM:QM studies designed to approximate a high level of theory at a significantly reduced cost. This cost reduction is achieved by treating only a small model system with the target level of theory and the rest of the system with a low, inexpensive, level of theory. However, the choice of an appropriate model system is a limiting factor in ONIOM calculations and effects such as charge redistribution across the model system boundary must be considered as a source of error. In an effort to increase the general applicability of the ONIOM model, a method to treat the charge redistribution effect is developed using constrained density functional theory (CDFT) to constrain the charge experienced by the model system in the full calculation to the link atoms in the truncated model system calculations. Two separate CDFT-ONIOM schemes are developed and tested on a set of 20 reactions with eight combinations of levels of theory. It is shown that a scheme using a scaled Lagrange multiplier term obtained from the low-level CDFT model calculation outperforms ONIOM at each combination of levels of theory from 32% to 70%.

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.

Local density approximation in site-occupation embedding theory

NASA Astrophysics Data System (ADS)

Senjean, Bruno; Tsuchiizu, Masahisa; Robert, Vincent; Fromager, Emmanuel

2017-01-01

Site-occupation embedding theory (SOET) is a density functional theory (DFT)-based method which aims at modelling strongly correlated electrons. It is in principle exact and applicable to model and quantum chemical Hamiltonians. The theory is presented here for the Hubbard Hamiltonian. In contrast to conventional DFT approaches, the site (or orbital) occupations are deduced in SOET from a partially interacting system consisting of one (or more) impurity site(s) and non-interacting bath sites. The correlation energy of the bath is then treated implicitly by means of a site-occupation functional. In this work, we propose a simple impurity-occupation functional approximation based on the two-level (2L) Hubbard model which is referred to as two-level impurity local density approximation (2L-ILDA). Results obtained on a prototypical uniform eight-site Hubbard ring are promising. The extension of the method to larger systems and more sophisticated model Hamiltonians is currently in progress.

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

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

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

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

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

Computational models and motor learning paradigms: Could they provide insights for neuroplasticity after stroke? An overview.

PubMed

Kiper, Pawel; Szczudlik, Andrzej; Venneri, Annalena; Stozek, Joanna; Luque-Moreno, Carlos; Opara, Jozef; Baba, Alfonc; Agostini, Michela; Turolla, Andrea

2016-10-15

Computational approaches for modelling the central nervous system (CNS) aim to develop theories on processes occurring in the brain that allow the transformation of all information needed for the execution of motor acts. Computational models have been proposed in several fields, to interpret not only the CNS functioning, but also its efferent behaviour. Computational model theories can provide insights into neuromuscular and brain function allowing us to reach a deeper understanding of neuroplasticity. Neuroplasticity is the process occurring in the CNS that is able to permanently change both structure and function due to interaction with the external environment. To understand such a complex process several paradigms related to motor learning and computational modeling have been put forward. These paradigms have been explained through several internal model concepts, and supported by neurophysiological and neuroimaging studies. Therefore, it has been possible to make theories about the basis of different learning paradigms according to known computational models. Here we review the computational models and motor learning paradigms used to describe the CNS and neuromuscular functions, as well as their role in the recovery process. These theories have the potential to provide a way to rigorously explain all the potential of CNS learning, providing a basis for future clinical studies. Copyright © 2016 Elsevier B.V. All rights reserved.

Quasimodular instanton partition function and the elliptic solution of Korteweg-de Vries equations

NASA Astrophysics Data System (ADS)

He, Wei

2015-02-01

The Gauge/Bethe correspondence relates Omega-deformed N = 2 supersymmetric gauge theories to some quantum integrable models, in simple cases the integrable models can be treated as solvable quantum mechanics models. For SU(2) gauge theory with an adjoint matter, or with 4 fundamental matters, the potential of corresponding quantum model is the elliptic function. If the mass of matter takes special value then the potential is an elliptic solution of KdV hierarchy. We show that the deformed prepotential of gauge theory can be obtained from the average densities of conserved charges of the classical KdV solution, the UV gauge coupling dependence is assembled into the Eisenstein series. The gauge theory with adjoint mass is taken as the example.

Multipoint Green's functions in 1 + 1 dimensional integrable quantum field theories

DOE PAGES

Babujian, H. M.; Karowski, M.; Tsvelik, A. M.

2017-02-14

We calculate the multipoint Green functions in 1+1 dimensional integrable quantum field theories. We use the crossing formula for general models and calculate the 3 and 4 point functions taking in to account only the lower nontrivial intermediate states contributions. Then we apply the general results to the examples of the scaling Z 2 Ising model, sinh-Gordon model and Z 3 scaling Potts model. We demonstrate this calculations explicitly. The results can be applied to physical phenomena as for example to the Raman scattering.

On discrete field theory properties of the dimer and Ising models and their conformal field theory limits

NASA Astrophysics Data System (ADS)

Kriz, Igor; Loebl, Martin; Somberg, Petr

2013-05-01

We study various mathematical aspects of discrete models on graphs, specifically the Dimer and the Ising models. We focus on proving gluing formulas for individual summands of the partition function. We also obtain partial results regarding conjectured limits realized by fermions in rational conformal field theories.

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

An A{sub r} threesome: Matrix models, 2d conformal field theories, and 4dN=2 gauge theories

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

Schiappa, Ricardo; Wyllard, Niclas

We explore the connections between three classes of theories: A{sub r} quiver matrix models, d=2 conformal A{sub r} Toda field theories, and d=4N=2 supersymmetric conformal A{sub r} quiver gauge theories. In particular, we analyze the quiver matrix models recently introduced by Dijkgraaf and Vafa (unpublished) and make detailed comparisons with the corresponding quantities in the Toda field theories and the N=2 quiver gauge theories. We also make a speculative proposal for how the matrix models should be modified in order for them to reproduce the instanton partition functions in quiver gauge theories in five dimensions.

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.

Structural reliability analysis under evidence theory using the active learning kriging model

NASA Astrophysics Data System (ADS)

Yang, Xufeng; Liu, Yongshou; Ma, Panke

2017-11-01

Structural reliability analysis under evidence theory is investigated. It is rigorously proved that a surrogate model providing only correct sign prediction of the performance function can meet the accuracy requirement of evidence-theory-based reliability analysis. Accordingly, a method based on the active learning kriging model which only correctly predicts the sign of the performance function is proposed. Interval Monte Carlo simulation and a modified optimization method based on Karush-Kuhn-Tucker conditions are introduced to make the method more efficient in estimating the bounds of failure probability based on the kriging model. Four examples are investigated to demonstrate the efficiency and accuracy of the proposed method.

A practitioner's guide to persuasion: an overview of 15 selected persuasion theories, models and frameworks.

PubMed

Cameron, Kenzie A

2009-03-01

To provide a brief overview of 15 selected persuasion theories and models, and to present examples of their use in health communication research. The theories are categorized as message effects models, attitude-behavior approaches, cognitive processing theories and models, consistency theories, inoculation theory, and functional approaches. As it is often the intent of a practitioner to shape, reinforce, or change a patient's behavior, familiarity with theories of persuasion may lead to the development of novel communication approaches with existing patients. This article serves as an introductory primer to theories of persuasion with applications to health communication research. Understanding key constructs and general formulations of persuasive theories may allow practitioners to employ useful theoretical frameworks when interacting with patients.

From neuro-functional to neuro-computational models. Comment on "The quartet theory of human emotions: An integrative and neurofunctional model" by S. Koelsch et al.

NASA Astrophysics Data System (ADS)

Briesemeister, Benny B.

2015-06-01

Historically, there has been a strong opposition between psychological theories of human emotion that suggest a limited number of distinct functional categories, such as anger, fear, happiness and so forth (e.g. [1]), and theories that suggest processing along affective dimensions, such as valence and arousal (e.g. [2]). Only few current models acknowledge that both of these perspectives seem to be legitimate [3], and at their core, even fewer models connect these insights with knowledge about neurophysiology [4]. In this regard, the Quartet Theory of Human Emotions (QTHE) [5] makes a very important and useful contribution to the field of emotion research - but in my opinion, there is still at least one more step to go.

Density functional theory study of the concerted pyrolysis mechanism for lignin models

Treesearch

Thomas Elder; Ariana Beste

2014-01-01

ABSTRACT: Studies on the pyrolysis mechanisms of lignin model compounds have largely focused on initial homolytic cleavage reactions. It has been noted, however, that concerted mechanisms may also account for observed product formation. In the current work, the latter processes are examined and compared to the former, by the application of density functional theory...

Site-occupation embedding theory using Bethe ansatz local density approximations

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

Circuit theory and model-based inference for landscape connectivity

USGS Publications Warehouse

Hanks, Ephraim M.; Hooten, Mevin B.

2013-01-01

Circuit theory has seen extensive recent use in the field of ecology, where it is often applied to study functional connectivity. The landscape is typically represented by a network of nodes and resistors, with the resistance between nodes a function of landscape characteristics. The effective distance between two locations on a landscape is represented by the resistance distance between the nodes in the network. Circuit theory has been applied to many other scientific fields for exploratory analyses, but parametric models for circuits are not common in the scientific literature. To model circuits explicitly, we demonstrate a link between Gaussian Markov random fields and contemporary circuit theory using a covariance structure that induces the necessary resistance distance. This provides a parametric model for second-order observations from such a system. In the landscape ecology setting, the proposed model provides a simple framework where inference can be obtained for effects that landscape features have on functional connectivity. We illustrate the approach through a landscape genetics study linking gene flow in alpine chamois (Rupicapra rupicapra) to the underlying landscape.

Improving measurement of injection drug risk behavior using item response theory.

PubMed

Janulis, Patrick

2014-03-01

Recent research highlights the multiple steps to preparing and injecting drugs and the resultant viral threats faced by drug users. This research suggests that more sensitive measurement of injection drug HIV risk behavior is required. In addition, growing evidence suggests there are gender differences in injection risk behavior. However, the potential for differential item functioning between genders has not been explored. To explore item response theory as an improved measurement modeling technique that provides empirically justified scaling of injection risk behavior and to examine for potential gender-based differential item functioning. Data is used from three studies in the National Institute on Drug Abuse's Criminal Justice Drug Abuse Treatment Studies. A two-parameter item response theory model was used to scale injection risk behavior and logistic regression was used to examine for differential item functioning. Item fit statistics suggest that item response theory can be used to scale injection risk behavior and these models can provide more sensitive estimates of risk behavior. Additionally, gender-based differential item functioning is present in the current data. Improved measurement of injection risk behavior using item response theory should be encouraged as these models provide increased congruence between construct measurement and the complexity of injection-related HIV risk. Suggestions are made to further improve injection risk behavior measurement. Furthermore, results suggest direct comparisons of composite scores between males and females may be misleading and future work should account for differential item functioning before comparing levels of injection risk behavior.

SENSITIVITY OF NORMAL THEORY METHODS TO MODEL MISSPECIFICATION IN THE CALCULATION OF UPPER CONFIDENCE LIMITS ON THE RISK FUNCTION FOR CONTINUOUS RESPONSES. (R825385)

EPA Science Inventory

Normal theory procedures for calculating upper confidence limits (UCL) on the risk function for continuous responses work well when the data come from a normal distribution. However, if the data come from an alternative distribution, the application of the normal theory procedure...

Dannie Heineman Prize for Mathematical Physics Prize Lecture: Correlation Functions in Integrable Models II: The Role of Quantum Affine Symmetry

NASA Astrophysics Data System (ADS)

Jimbo, Michio

2013-03-01

Since the beginning of 1980s, hidden infinite dimensional symmetries have emerged as the origin of integrability: first in soliton theory and then in conformal field theory. Quest for symmetries in quantum integrable models has led to the discovery of quantum groups. On one hand this opened up rapid mathematical developments in representation theory, combinatorics and other fields. On the other hand it has advanced understanding of correlation functions of lattice models, leading to multiple integral formulas in integrable spin chains. We shall review these developments which continue up to the present time.

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…

Exact partition functions for gauge theories on Rλ3

NASA Astrophysics Data System (ADS)

Wallet, Jean-Christophe

2016-11-01

The noncommutative space Rλ3, a deformation of R3, supports a 3-parameter family of gauge theory models with gauge-invariant harmonic term, stable vacuum and which are perturbatively finite to all orders. Properties of this family are discussed. The partition function factorizes as an infinite product of reduced partition functions, each one corresponding to the reduced gauge theory on one of the fuzzy spheres entering the decomposition of Rλ3. For a particular sub-family of gauge theories, each reduced partition function is exactly expressible as a ratio of determinants. A relation with integrable 2-D Toda lattice hierarchy is indicated.

Equal Area Logistic Estimation for Item Response Theory

NASA Astrophysics Data System (ADS)

Lo, Shih-Ching; Wang, Kuo-Chang; Chang, Hsin-Li

2009-08-01

Item response theory (IRT) models use logistic functions exclusively as item response functions (IRFs). Applications of IRT models require obtaining the set of values for logistic function parameters that best fit an empirical data set. However, success in obtaining such set of values does not guarantee that the constructs they represent actually exist, for the adequacy of a model is not sustained by the possibility of estimating parameters. In this study, an equal area based two-parameter logistic model estimation algorithm is proposed. Two theorems are given to prove that the results of the algorithm are equivalent to the results of fitting data by logistic model. Numerical results are presented to show the stability and accuracy of the algorithm.

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.

Research and exploration of product innovative design for function

NASA Astrophysics Data System (ADS)

Wang, Donglin; Wei, Zihui; Wang, Youjiang; Tan, Runhua

2009-07-01

Products innovation is under the prerequisite of realizing the new function, the realization of the new function must solve the contradiction. A new process model of new product innovative design was proposed based on Axiomatic Design (AD) Theory and Functional Structure Analysis (FSA), imbedded Principle of Solving Contradiction. In this model, employ AD Theory to guide FSA, determine the contradiction for the realization of the principle solution. To provide powerful support for innovative design tools in principle solution, Principle of Solving Contradiction in the model were imbedded, so as to boost up the innovation of principle solution. As a case study, an innovative design of button battery separator paper punching machine has been achieved with application of the proposed model.

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.

Time-dependent transport of energetic particles in magnetic turbulence: computer simulations versus analytical theory

NASA Astrophysics Data System (ADS)

Arendt, V.; Shalchi, A.

2018-06-01

We explore numerically the transport of energetic particles in a turbulent magnetic field configuration. A test-particle code is employed to compute running diffusion coefficients as well as particle distribution functions in the different directions of space. Our numerical findings are compared with models commonly used in diffusion theory such as Gaussian distribution functions and solutions of the cosmic ray Fokker-Planck equation. Furthermore, we compare the running diffusion coefficients across the mean magnetic field with solutions obtained from the time-dependent version of the unified non-linear transport theory. In most cases we find that particle distribution functions are indeed of Gaussian form as long as a two-component turbulence model is employed. For turbulence setups with reduced dimensionality, however, the Gaussian distribution can no longer be obtained. It is also shown that the unified non-linear transport theory agrees with simulated perpendicular diffusion coefficients as long as the pure two-dimensional model is excluded.

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

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

Comparison of field theory models of interest rates with market data

NASA Astrophysics Data System (ADS)

Baaquie, Belal E.; Srikant, Marakani

2004-03-01

We calibrate and test various variants of field theory models of the interest rate with data from Eurodollar futures. Models based on psychological factors are seen to provide the best fit to the market. We make a model independent determination of the volatility function of the forward rates from market data.

Tailored Testing Theory and Practice: A Basic Model, Normal Ogive Submodels, and Tailored Testing Algorithms

DTIC Science & Technology

1983-08-01

ACCESSION NO «• TITLE (and Sublltle) TAILORED TESTING THEORY AND PRACTICE: A BASIC MODEL , NORMAL OGIVE SUBMODELS, AND TAILORED TESTING ALGORITHMS 7...single common-factor model , the author derives the two- and three-parametir normal ogfve il’^irTr^ functions as submodels. For both of these...PAOEfWiwi Dmia Bnfnd) NPRDC TR 83-32 AUGUST 1983 TAILORED TESTING THEORY AND PRACTICE: A BASIC MODEL , NORMAL OGIVE SUBMODELS, AND TAILORED TESTING

A first-principles examination of the asymmetric induction model in the binap/Rh(I)-catalysed 1,4-addition of phenylboronic acid to cyclic enones by density functional theory calculations.

PubMed

Qin, Hua-Li; Chen, Xiao-Qing; Huang, Yi-Zhen; Kantchev, Eric Assen B

2014-09-26

First-principles modelling of the diastereomeric transition states in the enantiodiscrimination stage of the catalytic cycle can reveal intimate details about the mechanism of enantioselection. This information can be invaluable for further improvement of the catalytic protocols by rational design. Herein, we present a density functional theory (IEFPCM/PBE0/DGDZVP level of theory) modelling of the carborhodation step for the asymmetric 1,4-arylation of cyclic α,β-unsaturated ketones mediated by a [(binap)Rh(I)] catalyst. The calculations completely support the older, qualitative, pictorial model predicting the sense of the asymmetric induction for both the chelating diphosphane (binap) and the more recent chiral diene (Phbod) ligands, while also permitting quantification of the enantiomeric excess (ee). The effect of dispersion interaction correction and basis sets has been also investigated. Dispersion-corrected functionals and solvation models significantly improve the predicted ee values. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The Supply and Demand for College Educated Labor.

ERIC Educational Resources Information Center

Nollen, Stanley D.

In this study a model for the supply of college educated labor is developed from human capital theory. A demand model is added, derived from neoclassical production function theory. Empirical estimates are made for white males and white females, using cross-sectional data on states of the U.S., 1960-70. In human capital theory, education is an…

In Silico Modeling of Indigo and Tyrian Purple Single-Electron Nano-Transistors Using Density Functional Theory Approach

NASA Astrophysics Data System (ADS)

Shityakov, Sergey; Roewer, Norbert; Förster, Carola; Broscheit, Jens-Albert

2017-07-01

The purpose of this study was to develop and implement an in silico model of indigoid-based single-electron transistor (SET) nanodevices, which consist of indigoid molecules from natural dye weakly coupled to gold electrodes that function in a Coulomb blockade regime. The electronic properties of the indigoid molecules were investigated using the optimized density-functional theory (DFT) with a continuum model. Higher electron transport characteristics were determined for Tyrian purple, consistent with experimentally derived data. Overall, these results can be used to correctly predict and emphasize the electron transport functions of organic SETs, demonstrating their potential for sustainable nanoelectronics comprising the biodegradable and biocompatible materials.

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

PubMed

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

2014-11-15

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

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

PubMed Central

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

2014-01-01

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

Regularity of Solutions of the Nonlinear Sigma Model with Gravitino

NASA Astrophysics Data System (ADS)

Jost, Jürgen; Keßler, Enno; Tolksdorf, Jürgen; Wu, Ruijun; Zhu, Miaomiao

2018-02-01

We propose a geometric setup to study analytic aspects of a variant of the super symmetric two-dimensional nonlinear sigma model. This functional extends the functional of Dirac-harmonic maps by gravitino fields. The system of Euler-Lagrange equations of the two-dimensional nonlinear sigma model with gravitino is calculated explicitly. The gravitino terms pose additional analytic difficulties to show smoothness of its weak solutions which are overcome using Rivière's regularity theory and Riesz potential theory.

Accurate calculation and modeling of the adiabatic connection in density functional theory

NASA Astrophysics Data System (ADS)

Teale, A. M.; Coriani, S.; Helgaker, T.

2010-04-01

Using a recently implemented technique for the calculation of the adiabatic connection (AC) of density functional theory (DFT) based on Lieb maximization with respect to the external potential, the AC is studied for atoms and molecules containing up to ten electrons: the helium isoelectronic series, the hydrogen molecule, the beryllium isoelectronic series, the neon atom, and the water molecule. The calculation of AC curves by Lieb maximization at various levels of electronic-structure theory is discussed. For each system, the AC curve is calculated using Hartree-Fock (HF) theory, second-order Møller-Plesset (MP2) theory, coupled-cluster singles-and-doubles (CCSD) theory, and coupled-cluster singles-doubles-perturbative-triples [CCSD(T)] theory, expanding the molecular orbitals and the effective external potential in large Gaussian basis sets. The HF AC curve includes a small correlation-energy contribution in the context of DFT, arising from orbital relaxation as the electron-electron interaction is switched on under the constraint that the wave function is always a single determinant. The MP2 and CCSD AC curves recover the bulk of the dynamical correlation energy and their shapes can be understood in terms of a simple energy model constructed from a consideration of the doubles-energy expression at different interaction strengths. Differentiation of this energy expression with respect to the interaction strength leads to a simple two-parameter doubles model (AC-D) for the AC integrand (and hence the correlation energy of DFT) as a function of the interaction strength. The structure of the triples-energy contribution is considered in a similar fashion, leading to a quadratic model for the triples correction to the AC curve (AC-T). From a consideration of the structure of a two-level configuration-interaction (CI) energy expression of the hydrogen molecule, a simple two-parameter CI model (AC-CI) is proposed to account for the effects of static correlation on the AC. When parametrized in terms of the same input data, the AC-CI model offers improved performance over the corresponding AC-D model, which is shown to be the lowest-order contribution to the AC-CI model. The utility of the accurately calculated AC curves for the analysis of standard density functionals is demonstrated for the BLYP exchange-correlation functional and the interaction-strength-interpolation (ISI) model AC integrand. From the results of this analysis, we investigate the performance of our proposed two-parameter AC-D and AC-CI models when a simple density functional for the AC at infinite interaction strength is employed in place of information at the fully interacting point. The resulting two-parameter correlation functionals offer a qualitatively correct behavior of the AC integrand with much improved accuracy over previous attempts. The AC integrands in the present work are recommended as a basis for further work, generating functionals that avoid spurious error cancellations between exchange and correlation energies and give good accuracy for the range of densities and types of correlation contained in the systems studied here.

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

USDA-ARS?s Scientific Manuscript database

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

Semi-empirical and phenomenological instrument functions for the scanning tunneling microscope

NASA Astrophysics Data System (ADS)

Feuchtwang, T. E.; Cutler, P. H.; Notea, A.

1988-08-01

Recent progress in the development of a convenient algorithm for the determination of a quantitative local density of states (LDOS) of the sample, from data measured in the STM, is reviewd. It is argued that the sample LDOS strikes a good balance between the information content of a surface characteristic and effort required to obtain it experimentally. Hence, procedures to determine the sample LDOS as directly and as tip-model independently as possible are emphasized. The solution of the STM's "inverse" problem in terms of novel versions of the instrument (or Green) function technique is considered in preference to the well known, more direct solutions. Two types of instrument functions are considered: Approximations of the basic tip-instrument function obtained from the transfer Hamiltonian theory of the STM-STS. And, phenomenological instrument functions devised as a systematic scheme for semi-empirical first order corrections of "ideal" models. The instrument function, in this case, describes the corrections as the response of an independent component of the measuring apparatus inserted between the "ideal" instrument and the measured data. This linear response theory of measurement is reviewed and applied. A procedure for the estimation of the consistency of the model and the systematic errors due to the use of an approximate instrument function is presented. The independence of the instrument function techniques from explicit microscopic models of the tip is noted. The need for semi-empirical, as opposed to strictly empirical or analytical determination of the instrument function is discussed. The extension of the theory to the scanning tunneling spectrometer is noted, as well as its use in a theory of resolution.

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…

A Study of Birnbaum's Theory of the Relationship between the Constructs of Leadership and Organization as Depicted in His Higher Education Models of Organizational Functioning: A Contextual Leadership Paradigm for Higher Education

ERIC Educational Resources Information Center

Douglas, Pamela A.

2013-01-01

This quantitative, nonexperimental study used survey research design and nonparametric statistics to investigate Birnbaum's (1988) theory that there is a relationship between the constructs of leadership and organization, as depicted in his five higher education models of organizational functioning: bureaucratic, collegial, political,…

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

JOURNAL SCOPE GUIDELINES: Paper classification scheme

NASA Astrophysics Data System (ADS)

2005-06-01

This scheme is used to clarify the journal's scope and enable authors and readers to more easily locate the appropriate section for their work. For each of the sections listed in the scope statement we suggest some more detailed subject areas which help define that subject area. These lists are by no means exhaustive and are intended only as a guide to the type of papers we envisage appearing in each section. We acknowledge that no classification scheme can be perfect and that there are some papers which might be placed in more than one section. We are happy to provide further advice on paper classification to authors upon request (please email jphysa@iop.org). 1. Statistical physics numerical and computational methods statistical mechanics, phase transitions and critical phenomena quantum condensed matter theory Bose-Einstein condensation strongly correlated electron systems exactly solvable models in statistical mechanics lattice models, random walks and combinatorics field-theoretical models in statistical mechanics disordered systems, spin glasses and neural networks nonequilibrium systems network theory 2. Chaotic and complex systems nonlinear dynamics and classical chaos fractals and multifractals quantum chaos classical and quantum transport cellular automata granular systems and self-organization pattern formation biophysical models 3. Mathematical physics combinatorics algebraic structures and number theory matrix theory classical and quantum groups, symmetry and representation theory Lie algebras, special functions and orthogonal polynomials ordinary and partial differential equations difference and functional equations integrable systems soliton theory functional analysis and operator theory inverse problems geometry, differential geometry and topology numerical approximation and analysis geometric integration computational methods 4. Quantum mechanics and quantum information theory coherent states eigenvalue problems supersymmetric quantum mechanics scattering theory relativistic quantum mechanics semiclassical approximations foundations of quantum mechanics and measurement theory entanglement and quantum nonlocality geometric phases and quantum tomography quantum tunnelling decoherence and open systems quantum cryptography, communication and computation theoretical quantum optics 5. Classical and quantum field theory quantum field theory gauge and conformal field theory quantum electrodynamics and quantum chromodynamics Casimir effect integrable field theory random matrix theory applications in field theory string theory and its developments classical field theory and electromagnetism metamaterials 6. Fluid and plasma theory turbulence fundamental plasma physics kinetic theory magnetohydrodynamics and multifluid descriptions strongly coupled plasmas one-component plasmas non-neutral plasmas astrophysical and dusty plasmas

Longitudinal relationships between neurocognition, theory of mind, and community functioning in outpatients with serious mental illness.

PubMed

Cook, Elizabeth A; Liu, Nancy H; Tarasenko, Melissa; Davidson, Charlie A; Spaulding, William D

2013-09-01

The purpose of this study was to examine relationships between neurocognition, theory of mind, and community functioning in a sample of 43 outpatients with serious mental illness (SMI). Relationships between baseline values and changes over time were analyzed using multilevel modeling. The results showed that a) neurocognition and theory of mind were each associated with community functioning at baseline, b) community functioning improved during approximately 12 months of treatment, c) greater improvement in neurocognition over time predicted higher rates of improvement in community functioning, d) theory of mind did not predict change in community functioning after controlling for neurocognition, and e) the effect of change in neurocognition on community functioning did not depend on the effect of baseline neurocognition. This study provides empirical support that individuals with SMI may experience improvement in community functioning, especially when they also experience improvement in neurocognition. Limitations and recommendations for future research are discussed.

Longitudinal Relationships between Neurocognition, Theory of Mind, and Community Functioning in Outpatients with Serious Mental Illness (SMI)

PubMed Central

Cook, Elizabeth A.; Liu, Nancy H.; Tarasenko, Melissa; Davidson, Charlie A.; Spaulding, William D.

2013-01-01

The purpose of this study was to examine relationships between neurocognition, theory of mind, and community functioning in a sample of 43 outpatients with serious mental illness (SMI). Relationships between baseline values and changes over time were analyzed using multilevel modeling. Results showed that: 1. Neurocognition and theory of mind were each associated with community functioning at baseline. 2. Community functioning improved over approximately 12 months of treatment. 3. Greater improvement in neurocognition over time predicted higher rates of improvement in community functioning. 4. Theory of mind did not predict change in community functioning after controlling for neurocognition. 5. The effect of change in neurocognition on community functioning did not depend on the effect of baseline neurocognition. This study provides empirical support that individuals with SMI may experience improvement in community functioning, especially when they also experience improvement in neurocognition. Limitations and recommendations for future research are discussed. PMID:23995035

Magnetic expansion of Nekrasov theory: The SU(2) pure gauge theory

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

He Wei; Miao Yangang

It is recently claimed by Nekrasov and Shatashvili that the N=2 gauge theories in the {Omega} background with {epsilon}{sub 1}=({h_bar}/2{pi}), {epsilon}{sub 2}=0 are related to the quantization of certain algebraic integrable systems. We study the special case of SU(2) pure gauge theory; the corresponding integrable model is the A{sub 1} Toda model, which reduces to the sine-Gordon quantum mechanics problem. The quantum effects can be expressed as the WKB series written analytically in terms of hypergeometric functions. We obtain the magnetic and dyonic expansions of the Nekrasov theory by studying the property of hypergeometric functions in the magnetic and dyonicmore » regions on the moduli space. We also discuss the relation between the electric-magnetic duality of gauge theory and the action-action duality of the integrable system.« less

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

NASA Astrophysics Data System (ADS)

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

2011-07-01

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

A Site Density Functional Theory for Water: Application to Solvation of Amino Acid Side Chains.

PubMed

Liu, Yu; Zhao, Shuangliang; Wu, Jianzhong

2013-04-09

We report a site density functional theory (SDFT) based on the conventional atomistic models of water and the universality ansatz of the bridge functional. The excess Helmholtz energy functional is formulated in terms of a quadratic expansion with respect to the local density deviation from that of a uniform system and a universal functional for all higher-order terms approximated by that of a reference hard-sphere system. With the atomistic pair direct correlation functions of the uniform system calculated from MD simulation and an analytical expression for the bridge functional from the modified fundamental measure theory, the SDFT can be used to predict the structure and thermodynamic properties of water under inhomogeneous conditions with a computational cost negligible in comparison to that of brute-force simulations. The numerical performance of the SDFT has been demonstrated with the predictions of the solvation free energies of 15 molecular analogs of amino acid side chains in water represented by SPC/E, SPC, and TIP3P models. For theTIP3P model, a comparison of the theoretical predictions with MD simulation and experimental data shows agreement within 0.64 and 1.09 kcal/mol on average, respectively.

Culture and Parenting: Family Models Are Not One-Size-Fits-All. FPG Snapshot #67

ERIC Educational Resources Information Center

FPG Child Development Institute, 2012

2012-01-01

Family process models guide theories and research about family functioning and child development outcomes. Theory and research, in turn, inform policies and services aimed at families. But are widely accepted models valid across cultural groups? To address these gaps, FPG researchers examined the utility of two family process models for families…

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.

Uncertainty quantification and propagation in nuclear density functional theory

DOE PAGES

Schunck, N.; McDonnell, J. D.; Higdon, D.; ...

2015-12-23

Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going eff orts seek to better root nuclear DFT in the theory of nuclear forces, energy functionals remain semi-phenomenological constructions that depend on a set of parameters adjusted to experimental data in fi nite nuclei. In this study, we review recent eff orts to quantify the related uncertainties, and propagate them to model predictions. In particular, we cover the topics of parameter estimation for inverse problems, statisticalmore » analysis of model uncertainties and Bayesian inference methods. Illustrative examples are taken from the literature.« less

Putting "Organizations" into an Organization Theory Course: A Hybrid CAO Model for Teaching Organization Theory

ERIC Educational Resources Information Center

Hannah, David R.; Venkatachary, Ranga

2010-01-01

In this article, the authors present a retrospective analysis of an instructor's multiyear redesign of a course on organization theory into what is called a hybrid Classroom-as-Organization model. It is suggested that this new course design served to apprentice students to function in quasi-real organizational structures. The authors further argue…

Clinical Supervision and Psychological Functions: A New Direction for Theory and Practice.

ERIC Educational Resources Information Center

Pajak, Edward

2002-01-01

Relates Carl Jung's concept of psychological functions to four families of clinical supervision: the original clinical models, the humanistic/artistic models, the technical/didactic models, and the developmental/reflective models. Differences among clinical supervision models within these families are clarified as representing "communication…

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.

(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

Using a syndemics theory approach to study HIV risk taking in a population of men who use the internet to find partners for unprotected sex.

PubMed

Klein, Hugh

2011-11-01

This study examines the value of using syndemics theory as a model for understanding HIV risk taking in a population of men who are at great risk for acquiring and/or transmitting HIV. The principal aim is to provide an empirical test of the applicability of the theory to sexual risk behaviors in this particular research population. The study was based on a national random sample of 332 men who have sex with men, or MSM, who use the Internet to seek men with whom they can engage in unprotected sex. Data collection was conducted via telephone interviews between January 2008 and May 2009. As hypothesized in the syndemics theory model, attitudes toward condom use were central to understanding men's involvement in risky sex. As hypothesized, these attitudes depended on various demographic, psychological/psychosocial functioning, and sex-related preference measures. Also as hypothesized, psychological and psychosocial functioning were found to be very important to the overall model, and as expected, these factors were shaped greatly by factors such as demographic characteristics and childhood maltreatment experiences. The structural equation assessing the fit of the overall model indicated solid support for the syndemics theory approach. Overall, syndemics theory seems to apply fairly well to understanding the complexity of the factors that underlie men's risk-taking practices. The complicated interplay among factors such as attitudes toward condom use, childhood maltreatment experiences, psychological and psychosocial functioning, and substance use and abuse-all of which are central to a syndemics theory approach to studying risk-was demonstrated.

Integral equation and thermodynamic perturbation theory for a two-dimensional model of dimerising fluid

PubMed Central

Urbic, Tomaz

2016-01-01

In this paper we applied an analytical theory for the two dimensional dimerising fluid. We applied Wertheims thermodynamic perturbation theory (TPT) and integral equation theory (IET) for associative liquids to the dimerising model with arbitrary position of dimerising points from center of the particles. The theory was used to study thermodynamical and structural properties. To check the accuracy of the theories we compared theoretical results with corresponding results obtained by Monte Carlo computer simulations. The theories are accurate for the different positions of patches of the model at all values of the temperature and density studied. IET correctly predicts the pair correlation function of the model. Both TPT and IET are in good agreement with the Monte Carlo values of the energy, pressure, chemical potential, compressibility and ratios of free and bonded particles. PMID:28529396

Holographic multiverse and conformal invariance

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

Garriga, Jaume; Vilenkin, Alexander, E-mail: jaume.garriga@ub.edu, E-mail: vilenkin@cosmos.phy.tufts.edu

2009-11-01

We consider a holographic description of the inflationary multiverse, according to which the wave function of the universe is interpreted as the generating functional for a lower dimensional Euclidean theory. We analyze a simple model where transitions between inflationary vacua occur through bubble nucleation, and the inflating part of spacetime consists of de Sitter regions separated by thin bubble walls. In this model, we present some evidence that the dual theory is conformally invariant in the UV.

A Membrane Model from Implicit Elasticity Theory

PubMed Central

Freed, A. D.; Liao, J.; Einstein, D. R.

2014-01-01

A Fungean solid is derived for membranous materials as a body defined by isotropic response functions whose mathematical structure is that of a Hookean solid where the elastic constants are replaced by functions of state derived from an implicit, thermodynamic, internal-energy function. The theory utilizes Biot’s (1939) definitions for stress and strain that, in 1-dimension, are the stress/strain measures adopted by Fung (1967) when he postulated what is now known as Fung’s law. Our Fungean membrane model is parameterized against a biaxial data set acquired from a porcine pleural membrane subjected to three, sequential, proportional, planar extensions. These data support an isotropic/deviatoric split in the stress and strain-rate hypothesized by our theory. These data also demonstrate that the material response is highly non-linear but, otherwise, mechanically isotropic. These data are described reasonably well by our otherwise simple, four-parameter, material model. PMID:24282079

Wilson loops and chiral correlators on squashed spheres

NASA Astrophysics Data System (ADS)

Fucito, F.; Morales, J. F.; Poghossian, R.

2015-11-01

We study chiral deformations of N=2 and N=4 supersymmetric gauge theories obtained by turning on τ J tr Φ J interactions with Φ the N=2 superfield. Using localization, we compute the deformed gauge theory partition function Z(overrightarrow{τ}|q) and the expectation value of circular Wilson loops W on a squashed four-sphere. In the case of the deformed {N}=4 theory, exact formulas for Z and W are derived in terms of an underlying U( N) interacting matrix model replacing the free Gaussian model describing the {N}=4 theory. Using the AGT correspondence, the τ J -deformations are related to the insertions of commuting integrals of motion in the four-point CFT correlator and chiral correlators are expressed as τ-derivatives of the gauge theory partition function on a finite Ω-background. In the so called Nekrasov-Shatashvili limit, the entire ring of chiral relations is extracted from the ɛ-deformed Seiberg-Witten curve. As a byproduct of our analysis we show that SU(2) gauge theories on rational Ω-backgrounds are dual to CFT minimal models.

Ion distributions, exclusion coefficients, and separation factors of electrolytes in a charged cylindrical nanopore: a partially perturbative density functional theory study.

PubMed

Peng, Bo; Yu, Yang-Xin

2009-10-07

The structural and thermodynamic properties for charge symmetric and asymmetric electrolytes as well as mixed electrolyte system inside a charged cylindrical nanopore are investigated using a partially perturbative density functional theory. The electrolytes are treated in the restricted primitive model and the internal surface of the cylindrical nanopore is considered to have a uniform charge density. The proposed theory is directly applicable to the arbitrary mixed electrolyte solution containing ions with the equal diameter and different valences. Large amount of simulation data for ion density distributions, separation factors, and exclusion coefficients are used to determine the range of validity of the partially perturbative density functional theory for monovalent and multivalent counterion systems. The proposed theory is found to be in good agreement with the simulations for both mono- and multivalent counterion systems. In contrast, the classical Poisson-Boltzmann equation only provides reasonable descriptions of monovalent counterion system at low bulk density, and is qualitatively and quantitatively wrong in the prediction for the multivalent counterion systems due to its neglect of the strong interionic correlations in these systems. The proposed density functional theory has also been applied to an electrolyte absorbed into a pore that is a model of the filter of a physiological calcium channel.

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.

Theoretical calculations of Electron Paramagnetic Resonance parameters of liquid phase Orotic acid radical

NASA Astrophysics Data System (ADS)

Sarikaya, Ebru Karakaş; Dereli, Ömer

2017-02-01

To obtain liquid phase molecular structure, conformational analysis of Orotic acid was performed and six conformers were determined. For these conformations, eight possible radicals were modelled by using Density Functional Theory computations with respect to molecular structure. Electron Paramagnetic Resonance parameters of these model radicals were calculated and then they were compared with the experimental ones. Geometry optimizations of the molecule and modeled radicals were performed using Becke's three-parameter hybrid-exchange functional combined with the Lee-Yang-Parr correlation functional of Density Functional Theory and 6-311++G(d,p) basis sets in p-dioxane solution. Because Orotic acid can be mutagenic in mammalian somatic cells and it is also mutagenic for bacteria and yeast, it has been studied.

Nucleic acid polymeric properties and electrostatics: Directly comparing theory and simulation with experiment.

PubMed

Sim, Adelene Y L

2016-06-01

Nucleic acids are biopolymers that carry genetic information and are also involved in various gene regulation functions such as gene silencing and protein translation. Because of their negatively charged backbones, nucleic acids are polyelectrolytes. To adequately understand nucleic acid folding and function, we need to properly describe its i) polymer/polyelectrolyte properties and ii) associating ion atmosphere. While various theories and simulation models have been developed to describe nucleic acids and the ions around them, many of these theories/simulations have not been well evaluated due to complexities in comparison with experiment. In this review, I discuss some recent experiments that have been strategically designed for straightforward comparison with theories and simulation models. Such data serve as excellent benchmarks to identify limitations in prevailing theories and simulation parameters. Copyright © 2015 Elsevier B.V. All rights reserved.

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.

Game Theory of Mind

PubMed Central

Yoshida, Wako; Dolan, Ray J.; Friston, Karl J.

2008-01-01

This paper introduces a model of ‘theory of mind’, namely, how we represent the intentions and goals of others to optimise our mutual interactions. We draw on ideas from optimum control and game theory to provide a ‘game theory of mind’. First, we consider the representations of goals in terms of value functions that are prescribed by utility or rewards. Critically, the joint value functions and ensuing behaviour are optimised recursively, under the assumption that I represent your value function, your representation of mine, your representation of my representation of yours, and so on ad infinitum. However, if we assume that the degree of recursion is bounded, then players need to estimate the opponent's degree of recursion (i.e., sophistication) to respond optimally. This induces a problem of inferring the opponent's sophistication, given behavioural exchanges. We show it is possible to deduce whether players make inferences about each other and quantify their sophistication on the basis of choices in sequential games. This rests on comparing generative models of choices with, and without, inference. Model comparison is demonstrated using simulated and real data from a ‘stag-hunt’. Finally, we note that exactly the same sophisticated behaviour can be achieved by optimising the utility function itself (through prosocial utility), producing unsophisticated but apparently altruistic agents. This may be relevant ethologically in hierarchal game theory and coevolution. PMID:19112488

A Navier-Stokes phase-field crystal model for colloidal suspensions

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

Praetorius, Simon, E-mail: simon.praetorius@tu-dresden.de; Voigt, Axel, E-mail: axel.voigt@tu-dresden.de

2015-04-21

We develop a fully continuous model for colloidal suspensions with hydrodynamic interactions. The Navier-Stokes Phase-Field Crystal model combines ideas of dynamic density functional theory with particulate flow approaches and is derived in detail and related to other dynamic density functional theory approaches with hydrodynamic interactions. The derived system is numerically solved using adaptive finite elements and is used to analyze colloidal crystallization in flowing environments demonstrating a strong coupling in both directions between the crystal shape and the flow field. We further validate the model against other computational approaches for particulate flow systems for various colloidal sedimentation problems.

A Navier-Stokes phase-field crystal model for colloidal suspensions.

PubMed

Praetorius, Simon; Voigt, Axel

2015-04-21

We develop a fully continuous model for colloidal suspensions with hydrodynamic interactions. The Navier-Stokes Phase-Field Crystal model combines ideas of dynamic density functional theory with particulate flow approaches and is derived in detail and related to other dynamic density functional theory approaches with hydrodynamic interactions. The derived system is numerically solved using adaptive finite elements and is used to analyze colloidal crystallization in flowing environments demonstrating a strong coupling in both directions between the crystal shape and the flow field. We further validate the model against other computational approaches for particulate flow systems for various colloidal sedimentation problems.

ON CONTINUOUS-REVIEW (S-1,S) INVENTORY POLICIES WITH STATE-DEPENDENT LEADTIMES,

DTIC Science & Technology

INVENTORY CONTROL, *REPLACEMENT THEORY), MATHEMATICAL MODELS, LEAD TIME , MANAGEMENT ENGINEERING, DISTRIBUTION FUNCTIONS, PROBABILITY, QUEUEING THEORY, COSTS, OPTIMIZATION, STATISTICAL PROCESSES, DIFFERENCE EQUATIONS

Anomalies, conformal manifolds, and spheres

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

Gomis, Jaume; Hsin, Po-Shen; Komargodski, Zohar

The two-point function of exactly marginal operators leads to a universal contribution to the trace anomaly in even dimensions. We study aspects of this trace anomaly, emphasizing its interpretation as a sigma model, whose target space $M$ is the space of conformal field theories (a.k.a. the conformal manifold). When the underlying quantum field theory is supersymmetric, this sigma model has to be appropriately supersymmetrized. As examples, we consider in some detail $N$ = (2; 2) and $N$ = (0; 2) supersymmetric theories in d = 2 and $N$ = 2 supersymmetric theories in d = 4. This reasoning leads tomore » new information about the conformal manifolds of these theories, for example, we show that the manifold is K ahler-Hodge and we further argue that it has vanishing K ahler class. For $N$ = (2; 2) theories in d = 2 and N = 2 theories in d = 4 we also show that the relation between the sphere partition function and the K ahler potential of $M$ follows immediately from the appropriate sigma models that we construct. Ultimately, along the way we find several examples of potential trace anomalies that obey the Wess-Zumino consistency conditions, but can be ruled out by a more detailed analysis.« less

Anomalies, conformal manifolds, and spheres

NASA Astrophysics Data System (ADS)

Gomis, Jaume; Hsin, Po-Shen; Komargodski, Zohar; Schwimmer, Adam; Seiberg, Nathan; Theisen, Stefan

2016-03-01

The two-point function of exactly marginal operators leads to a universal contribution to the trace anomaly in even dimensions. We study aspects of this trace anomaly, emphasizing its interpretation as a sigma model, whose target space {M} is the space of conformal field theories (a.k.a. the conformal manifold). When the underlying quantum field theory is supersymmetric, this sigma model has to be appropriately supersymmetrized. As examples, we consider in some detail {N}=(2,2) and {N}=(0,2) supersymmetric theories in d = 2 and {N}=2 supersymmetric theories in d = 4. This reasoning leads to new information about the conformal manifolds of these theories, for example, we show that the manifold is Kähler-Hodge and we further argue that it has vanishing Kähler class. For {N}=(2,2) theories in d = 2 and {N}=2 theories in d = 4 we also show that the relation between the sphere partition function and the Kähler potential of {M} follows immediately from the appropriate sigma models that we construct. Along the way we find several examples of potential trace anomalies that obey the Wess-Zumino consistency conditions, but can be ruled out by a more detailed analysis.

Anomalies, conformal manifolds, and spheres

DOE PAGES

Gomis, Jaume; Hsin, Po-Shen; Komargodski, Zohar; ...

2016-03-04

The two-point function of exactly marginal operators leads to a universal contribution to the trace anomaly in even dimensions. We study aspects of this trace anomaly, emphasizing its interpretation as a sigma model, whose target space $M$ is the space of conformal field theories (a.k.a. the conformal manifold). When the underlying quantum field theory is supersymmetric, this sigma model has to be appropriately supersymmetrized. As examples, we consider in some detail $N$ = (2; 2) and $N$ = (0; 2) supersymmetric theories in d = 2 and $N$ = 2 supersymmetric theories in d = 4. This reasoning leads tomore » new information about the conformal manifolds of these theories, for example, we show that the manifold is K ahler-Hodge and we further argue that it has vanishing K ahler class. For $N$ = (2; 2) theories in d = 2 and N = 2 theories in d = 4 we also show that the relation between the sphere partition function and the K ahler potential of $M$ follows immediately from the appropriate sigma models that we construct. Ultimately, along the way we find several examples of potential trace anomalies that obey the Wess-Zumino consistency conditions, but can be ruled out by a more detailed analysis.« less

The effect of stimulus strength on the speed and accuracy of a perceptual decision.

PubMed

Palmer, John; Huk, Alexander C; Shadlen, Michael N

2005-05-02

Both the speed and the accuracy of a perceptual judgment depend on the strength of the sensory stimulation. When stimulus strength is high, accuracy is high and response time is fast; when stimulus strength is low, accuracy is low and response time is slow. Although the psychometric function is well established as a tool for analyzing the relationship between accuracy and stimulus strength, the corresponding chronometric function for the relationship between response time and stimulus strength has not received as much consideration. In this article, we describe a theory of perceptual decision making based on a diffusion model. In it, a decision is based on the additive accumulation of sensory evidence over time to a bound. Combined with simple scaling assumptions, the proportional-rate and power-rate diffusion models predict simple analytic expressions for both the chronometric and psychometric functions. In a series of psychophysical experiments, we show that this theory accounts for response time and accuracy as a function of both stimulus strength and speed-accuracy instructions. In particular, the results demonstrate a close coupling between response time and accuracy. The theory is also shown to subsume the predictions of Piéron's Law, a power function dependence of response time on stimulus strength. The theory's analytic chronometric function allows one to extend theories of accuracy to response time.

On non-homogeneous tachyon condensation in closed string theory

NASA Astrophysics Data System (ADS)

Giribet, Gaston; Rado, Laura

2017-08-01

Lorentzian continuation of the Sine-Liouville model describes non-homogeneous rolling closed string tachyon. Via T-duality, this relates to the gauged H + 3 Wess-Zumino-Witten model at subcritical level. This model is exactly solvable. We give a closed formula for the 3-point correlation functions for the model at level k within the range 0 < k < 2, which relates to the analogous quantity for k > 2 in a similar way as how the Harlow-Maltz-Witten 3-point function of timelike Liouville field theory relates to the analytic continuation of the Dorn-Otto-Zamolodchikov-Zamolodchikov structure constants: we find that the ratio between both 3-point functions can be written in terms of quotients of Jacobi's θ-functions, while their product exhibits remarkable cancellations and eventually factorizes. Our formula is consistent with previous proposals made in the literature.

Nonlocal kinetic energy functional from the jellium-with-gap model: Applications to orbital-free density functional theory

NASA Astrophysics Data System (ADS)

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

2018-05-01

Orbital-free density functional theory (OF-DFT) promises to describe the electronic structure of very large quantum systems, being its computational cost linear with the system size. However, the OF-DFT accuracy strongly depends on the approximation made for the kinetic energy (KE) functional. To date, the most accurate KE functionals are nonlocal functionals based on the linear-response kernel of the homogeneous electron gas, i.e., the jellium model. Here, we use the linear-response kernel of the jellium-with-gap model to construct a simple nonlocal KE functional (named KGAP) which depends on the band-gap energy. In the limit of vanishing energy gap (i.e., in the case of metals), the KGAP is equivalent to the Smargiassi-Madden (SM) functional, which is accurate for metals. For a series of semiconductors (with different energy gaps), the KGAP performs much better than SM, and results are close to the state-of-the-art functionals with sophisticated density-dependent kernels.

Multiple utility constrained multi-objective programs using Bayesian theory

NASA Astrophysics Data System (ADS)

Abbasian, Pooneh; Mahdavi-Amiri, Nezam; Fazlollahtabar, Hamed

2018-03-01

A utility function is an important tool for representing a DM's preference. We adjoin utility functions to multi-objective optimization problems. In current studies, usually one utility function is used for each objective function. Situations may arise for a goal to have multiple utility functions. Here, we consider a constrained multi-objective problem with each objective having multiple utility functions. We induce the probability of the utilities for each objective function using Bayesian theory. Illustrative examples considering dependence and independence of variables are worked through to demonstrate the usefulness of the proposed model.

Localization of Gauge Theory on a Four-Sphere and Supersymmetric Wilson Loops

NASA Astrophysics Data System (ADS)

Pestun, Vasily

2012-07-01

We prove conjecture due to Erickson-Semenoff-Zarembo and Drukker-Gross which relates supersymmetric circular Wilson loop operators in the {N=4} supersymmetric Yang-Mills theory with a Gaussian matrix model. We also compute the partition function and give a new matrix model formula for the expectation value of a supersymmetric circular Wilson loop operator for the pure {N=2} and the {N=2^*} supersymmetric Yang-Mills theory on a four-sphere. A four-dimensional {N=2} superconformal gauge theory is treated similarly.

A new theory of gravity.

NASA Technical Reports Server (NTRS)

Ni, W.-T.

1973-01-01

A new relativistic theory of gravity is presented. This theory agrees with all experiments to date. It is a metric theory; it is Lagrangian-based; and it possesses a preferred frame with conformally flat space slices. With an appropriate choice of certain adjustable functions and parameters and of the cosmological model, this theory possesses precisely the same post-Newtonian limit as general relativity.

The Rape Prevention and Education (RPE) Theory Model of Community Change: Connecting Individual and Social Change

ERIC Educational Resources Information Center

Cox, Pamela J.; Lang, Karen S.; Townsend, Stephanie M.; Campbell, Rebecca

2010-01-01

Social work practice has long focused on the connections between an individual and the social environment that affect the individual's social functioning. The Rape Prevention and Education (RPE) Program's theory model, Creating Safer Communities: The Rape Prevention and Education Model of Community Change, provides family social workers with a…

Poverty and Depression among Men: The Social Class Worldview Model and Counseling Implications.

ERIC Educational Resources Information Center

Liu, William M.

This paper outlines a theory for understanding social class in men's lives, and argues that poverty and depression are a function of social class and internalized classism. It begins by defining poverty, then explains the Social Class Worldview Model, which is a subjective social class model, and the Modern Classism Theory, which allows clinicians…

Rasch Measurement and Item Banking: Theory and Practice.

ERIC Educational Resources Information Center

Nakamura, Yuji

The Rasch Model is an item response theory, one parameter model developed that states that the probability of a correct response on a test is a function of the difficulty of the item and the ability of the candidate. Item banking is useful for language testing. The Rasch Model provides estimates of item difficulties that are meaningful,…

Leaving an Abusive Dating Relationship: A Prospective Analysis of the Investment Model and Theory of Planned Behavior.

PubMed

Edwards, Katie M; Gidycz, Christine A; Murphy, Megan J

2015-10-01

The purpose of the current study was to build on the existing literature to better understand young women's leaving processes in abusive dating relationships using a prospective design. Two social psychological models-the investment model and theory of planned behavior-were tested. According to the investment model, relationship continuation is predicted by commitment, which is a function of investment, satisfaction, and low quality of alternatives. The theory of planned behavior asserts that a specific behavior is predicted by an individual's intention to use a behavior, which is a function of the individual's attitudes toward the behavior, the subjective norms toward the behavior, and the individual's perceived behavioral control over the behavior. College women (N = 169 young women in abusive relatinships) completed surveys at two time points, approximately 4 months apart, to assess initially for the presence of intimate partner violence (IPV) in a current relationship and investment model and theory of planned behavior variables; the purpose of the 4-month follow-up session was to determine if women had remained in or terminated their abusive relationship. Path analytic results demonstrated that both the theory of planned behavior and investment models were good fits to the data in prospectively predicting abused women's stay/leave decisions. However, the theory of planned behavior was a better fit to the data than the investment model. Implications for future research and intervention are discussed. © The Author(s) 2014.

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.

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

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

Maitra, Neepa

2016-07-14

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

Exact thermal density functional theory for a model system: Correlation components and accuracy of the zero-temperature exchange-correlation approximation

DOE PAGES

Smith, J. C.; Pribram-Jones, A.; Burke, K.

2016-06-14

Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard dimer, we calculate the exact many-body energies and the exact Mermin-Kohn-Sham functionals for this system and extract the exact XC free energy. For moderate temperatures and weak correlation, we find this approximation to be excellent. Here we extract various exact free-energy correlation components and the exact adiabatic connection formula.

Exact thermal density functional theory for a model system: Correlation components and accuracy of the zero-temperature exchange-correlation approximation

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

Smith, J. C.; Pribram-Jones, A.; Burke, K.

Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard dimer, we calculate the exact many-body energies and the exact Mermin-Kohn-Sham functionals for this system and extract the exact XC free energy. For moderate temperatures and weak correlation, we find this approximation to be excellent. Here we extract various exact free-energy correlation components and the exact adiabatic connection formula.

Bianchi class A models in Sàez-Ballester's theory

NASA Astrophysics Data System (ADS)

Socorro, J.; Espinoza-García, Abraham

2012-08-01

We apply the Sàez-Ballester (SB) theory to Bianchi class A models, with a barotropic perfect fluid in a stiff matter epoch. We obtain exact classical solutions à la Hamilton for Bianchi type I, II and VIh=-1 models. We also find exact quantum solutions to all Bianchi Class A models employing a particular ansatz for the wave function of the universe.

Quantitative evaluation of simulated functional brain networks in graph theoretical analysis.

PubMed

Lee, Won Hee; Bullmore, Ed; Frangou, Sophia

2017-02-01

There is increasing interest in the potential of whole-brain computational models to provide mechanistic insights into resting-state brain networks. It is therefore important to determine the degree to which computational models reproduce the topological features of empirical functional brain networks. We used empirical connectivity data derived from diffusion spectrum and resting-state functional magnetic resonance imaging data from healthy individuals. Empirical and simulated functional networks, constrained by structural connectivity, were defined based on 66 brain anatomical regions (nodes). Simulated functional data were generated using the Kuramoto model in which each anatomical region acts as a phase oscillator. Network topology was studied using graph theory in the empirical and simulated data. The difference (relative error) between graph theory measures derived from empirical and simulated data was then estimated. We found that simulated data can be used with confidence to model graph measures of global network organization at different dynamic states and highlight the sensitive dependence of the solutions obtained in simulated data on the specified connection densities. This study provides a method for the quantitative evaluation and external validation of graph theory metrics derived from simulated data that can be used to inform future study designs. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

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…

Electronic damping of anharmonic adsorbate vibrations at metallic surfaces

NASA Astrophysics Data System (ADS)

Tremblay, Jean Christophe; Monturet, Serge; Saalfrank, Peter

2010-03-01

The nonadiabatic coupling of an adsorbate close to a metallic surface leads to electronic damping of adsorbate vibrations and line broadening in vibrational spectroscopy. Here, a perturbative treatment of the electronic contribution to the lifetime broadening serves as a building block for a new approach, in which anharmonic vibrational transition rates are calculated from a position-dependent coupling function. Different models for the coupling function will be tested, all related to embedding theory. The first two are models based on a scattering approach with (i) a jellium-type and (ii) a density functional theory based embedding density, respectively. In a third variant a further refined model is used for the embedding density, and a semiempirical approach is taken in which a scaling factor is chosen to match harmonic, single-site, first-principles transition rates, obtained from periodic density functional theory. For the example of hydrogen atoms on (adsorption) and below (subsurface absorption) a Pd(111) surface, lifetimes of and transition rates between vibrational levels are computed. The transition rates emerging from different models serve as input for the selective subsurface adsorption of hydrogen in palladium starting from an adsorption site, by using sequences of infrared laser pulses in a laser distillation scheme.

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…

Cognitive Diagnostic Attribute-Level Discrimination Indices

ERIC Educational Resources Information Center

Henson, Robert; Roussos, Louis; Douglas, Jeff; He, Xuming

2008-01-01

Cognitive diagnostic models (CDMs) model the probability of correctly answering an item as a function of an examinee's attribute mastery pattern. Because estimation of the mastery pattern involves more than a continuous measure of ability, reliability concepts introduced by classical test theory and item response theory do not apply. The cognitive…

Combining symmetry collective states with coupled-cluster theory: Lessons from the Agassi model Hamiltonian

NASA Astrophysics Data System (ADS)

Hermes, Matthew R.; Dukelsky, Jorge; Scuseria, Gustavo E.

2017-06-01

The failures of single-reference coupled-cluster theory for strongly correlated many-body systems is flagged at the mean-field level by the spontaneous breaking of one or more physical symmetries of the Hamiltonian. Restoring the symmetry of the mean-field determinant by projection reveals that coupled-cluster theory fails because it factorizes high-order excitation amplitudes incorrectly. However, symmetry-projected mean-field wave functions do not account sufficiently for dynamic (or weak) correlation. Here we pursue a merger of symmetry projection and coupled-cluster theory, following previous work along these lines that utilized the simple Lipkin model system as a test bed [J. Chem. Phys. 146, 054110 (2017), 10.1063/1.4974989]. We generalize the concept of a symmetry-projected mean-field wave function to the concept of a symmetry projected state, in which the factorization of high-order excitation amplitudes in terms of low-order ones is guided by symmetry projection and is not exponential, and combine them with coupled-cluster theory in order to model the ground state of the Agassi Hamiltonian. This model has two separate channels of correlation and two separate physical symmetries which are broken under strong correlation. We show how the combination of symmetry collective states and coupled-cluster theory is effective in obtaining correlation energies and order parameters of the Agassi model throughout its phase diagram.

A Transferrable Belief Model Representation for Physical Security of Nuclear Materials

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

David Gerts

This work analyzed various probabilistic methods such as classic statistics, Bayesian inference, possibilistic theory, and Dempster-Shafer theory of belief functions for the potential insight offered into the physical security of nuclear materials as well as more broad application to nuclear non-proliferation automated decision making theory. A review of the fundamental heuristic and basic limitations of each of these methods suggested that the Dempster-Shafer theory of belief functions may offer significant capability. Further examination of the various interpretations of Dempster-Shafer theory, such as random set, generalized Bayesian, and upper/lower probability demonstrate some limitations. Compared to the other heuristics, the transferrable beliefmore » model (TBM), one of the leading interpretations of Dempster-Shafer theory, can improve the automated detection of the violation of physical security using sensors and human judgment. The improvement is shown to give a significant heuristic advantage over other probabilistic options by demonstrating significant successes for several classic gedanken experiments.« less

Communication: An exact bound on the bridge function in integral equation theories.

PubMed

Kast, Stefan M; Tomazic, Daniel

2012-11-07

We show that the formal solution of the general closure relation occurring in Ornstein-Zernike-type integral equation theories in terms of the Lambert W function leads to an exact relation between the bridge function and correlation functions, most notably to an inequality that bounds possible bridge values. The analytical results are illustrated on the example of the Lennard-Jones fluid for which the exact bridge function is known from computer simulations under various conditions. The inequality has consequences for the development of bridge function models and rationalizes numerical convergence issues.

Properties of resonance wave functions.

NASA Technical Reports Server (NTRS)

More, R. M.; Gerjuoy, E.

1973-01-01

Construction and study of resonance wave functions corresponding to poles of the Green's function for several illustrative models of theoretical interest. Resonance wave functions obtained from the Siegert and Kapur-Peierls definitions of the resonance energies are compared. The comparison especially clarifies the meaning of the normalization constant of the resonance wave functions. It is shown that the wave functions may be considered renormalized in a sense analogous to that of quantum field theory. However, this renormalization is entirely automatic, and the theory has neither ad hoc procedures nor infinite quantities.

Research on Capturing of Customer Requirements Based on Innovation Theory

NASA Astrophysics Data System (ADS)

junwu, Ding; dongtao, Yang; zhenqiang, Bao

To exactly and effectively capture customer requirements information, a new customer requirements capturing modeling method was proposed. Based on the analysis of function requirement models of previous products and the application of technology system evolution laws of the Theory of Innovative Problem Solving (TRIZ), the customer requirements could be evolved from existing product designs, through modifying the functional requirement unit and confirming the direction of evolution design. Finally, a case study was provided to illustrate the feasibility of the proposed approach.

Transfer function modeling of damping mechanisms in viscoelastic plates

NASA Technical Reports Server (NTRS)

Slater, J. C.; Inman, D. J.

1991-01-01

This work formulates a method for the modeling of material damping characteristics in plates. The Sophie German equation of classical plate theory is modified to incorporate hysteresis effects represented by complex stiffness using the transfer function approach proposed by Golla and Hughes, (1985). However, this procedure is not limited to this representation. The governing characteristic equation is decoupled through separation of variables, yielding a solution similar to that of undamped classical plate theory, allowing solution of the steady state as well as the transient response problem.

Quantifying uncertainty in partially specified biological models: how can optimal control theory help us?

PubMed

Adamson, M W; Morozov, A Y; Kuzenkov, O A

2016-09-01

Mathematical models in biology are highly simplified representations of a complex underlying reality and there is always a high degree of uncertainty with regards to model function specification. This uncertainty becomes critical for models in which the use of different functions fitting the same dataset can yield substantially different predictions-a property known as structural sensitivity. Thus, even if the model is purely deterministic, then the uncertainty in the model functions carries through into uncertainty in model predictions, and new frameworks are required to tackle this fundamental problem. Here, we consider a framework that uses partially specified models in which some functions are not represented by a specific form. The main idea is to project infinite dimensional function space into a low-dimensional space taking into account biological constraints. The key question of how to carry out this projection has so far remained a serious mathematical challenge and hindered the use of partially specified models. Here, we propose and demonstrate a potentially powerful technique to perform such a projection by using optimal control theory to construct functions with the specified global properties. This approach opens up the prospect of a flexible and easy to use method to fulfil uncertainty analysis of biological models.

Exact hierarchical clustering in one dimension. [in universe

NASA Technical Reports Server (NTRS)

Williams, B. G.; Heavens, A. F.; Peacock, J. A.; Shandarin, S. F.

1991-01-01

The present adhesion model-based one-dimensional simulations of gravitational clustering have yielded bound-object catalogs applicable in tests of analytical approaches to cosmological structure formation. Attention is given to Press-Schechter (1974) type functions, as well as to their density peak-theory modifications and the two-point correlation function estimated from peak theory. The extent to which individual collapsed-object locations can be predicted by linear theory is significant only for objects of near-characteristic nonlinear mass.

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.

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.

Overview of Management Theory

DTIC Science & Technology

1991-02-01

theory orients command leadership for the enormous task of managing organizations in our environment fraught with volatility, uncertainty...performance and organizational ethics. A THEORY OF MANAGEMENT BACKGROUND BASIC MANAGEMENT BEHAVIORAL Definitions FUNCTIONS ASPECTS History Planning Leadership ...the best way to manage in their theory of managerial leadership . To them, the 9,9 position on their model, "is acknowledged by managers as the

Viscoplastic Model Development with an Eye Toward Characterization

NASA Technical Reports Server (NTRS)

Freed, Alan D.; Walker, Kevin P.

1995-01-01

A viscoplastic theory is developed that reduces analytically to creep theory under steady-state conditions. A viscoplastic model is constructed within this theoretical framework by defining material functions that have close ties to the physics of inelasticity. As a consequence, this model is easily characterized-only steady-state creep data, monotonic stress-strain curves, and saturated stress-strain hysteresis loops are required.

A Multidimensional Ideal Point Item Response Theory Model for Binary Data

ERIC Educational Resources Information Center

Maydeu-Olivares, Albert; Hernandez, Adolfo; McDonald, Roderick P.

2006-01-01

We introduce a multidimensional item response theory (IRT) model for binary data based on a proximity response mechanism. Under the model, a respondent at the mode of the item response function (IRF) endorses the item with probability one. The mode of the IRF is the ideal point, or in the multidimensional case, an ideal hyperplane. The model…

Variational methods in supersymmetric lattice field theory: The vacuum sector

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

Duncan, A.; Meyer-Ortmanns, H.; Roskies, R.

1987-12-15

The application of variational methods to the computation of the spectrum in supersymmetric lattice theories is considered, with special attention to O(N) supersymmetric sigma models. Substantial cancellations are found between bosonic and fermionic contributions even in approximate Ansa$uml: tze for the vacuum wave function. The nonlinear limit of the linear sigma model is studied in detail, and it is shown how to construct an appropriate non-Gaussian vacuum wave function for the nonlinear model. The vacuum energy is shown to be of order unity in lattice units in the latter case, after infinite cancellations.

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

The ordering of symmetric diblock copolymers: A comparison of self-consistent-field and density functional approaches

NASA Astrophysics Data System (ADS)

Nath, Shyamal K.; McCoy, John D.; Curro, John G.; Saunders, Randall S.

1997-02-01

Polymer reference interaction site model (PRISM) based density functional (DF) theory is used to evaluate the structure and thermodynamics of structurally symmetric, freely jointed, diblock chains with 0.50 volume fraction. These results are compared to the results of self-consistent-field (SCF) theory. Agreement between the predictions of the SCF and DF theories is found for the lamella spacing well above the order-disorder transition (ODT) and for the qualitative behavior of the interfacial thickness as a function of both chain length and Flory-Huggins χ parameter. Disagreement is found for the magnitude of the interfacial thickness where DF theory indicates that the thickness is 1.7±0.2 times larger than that predicted by SCF theory. It appears that behavior on the monomer length scale is sensitive to system specific details which are neglected by SCF theory.

Gurtin-Murdoch surface elasticity theory revisit: An orbital-free density functional theory perspective

NASA Astrophysics Data System (ADS)

Zhu, Yichao; Wei, Yihai; Guo, Xu

2017-12-01

In the present paper, the well-established Gurtin-Murdoch theory of surface elasticity (Gurtin and Murdoch, 1975, 1978) is revisited from an orbital-free density functional theory (OFDFT) perspective by taking the boundary layer into consideration. Our analysis indicates that firstly, the quantities introduced in the Gurtin-Murdoch theory of surface elasticity can all find their explicit expressions in the derived OFDFT-based theoretical model. Secondly, the derived expression for surface energy density captures a competition between the surface normal derivatives of the electron density and the electrostatic potential, which well rationalises the onset of signed elastic constants that are observed both experimentally and computationally. Thirdly, the established model naturally yields an inversely linear relationship between the materials surface stiffness and its size, which conforms to relevant findings in literature. Since the proposed OFDFT-based model is established under arbitrarily imposed boundary condition of electron density, electrostatic potential and external load, it also has the potential of being used to investigate the electro-mechanical behaviour of nanoscale materials manifesting surface effect.

A modular approach for item response theory modeling with the R package flirt.

PubMed

Jeon, Minjeong; Rijmen, Frank

2016-06-01

The new R package flirt is introduced for flexible item response theory (IRT) modeling of psychological, educational, and behavior assessment data. flirt integrates a generalized linear and nonlinear mixed modeling framework with graphical model theory. The graphical model framework allows for efficient maximum likelihood estimation. The key feature of flirt is its modular approach to facilitate convenient and flexible model specifications. Researchers can construct customized IRT models by simply selecting various modeling modules, such as parametric forms, number of dimensions, item and person covariates, person groups, link functions, etc. In this paper, we describe major features of flirt and provide examples to illustrate how flirt works in practice.

Models of Affective Decision Making: How Do Feelings Predict Choice?

PubMed

Charpentier, Caroline J; De Neve, Jan-Emmanuel; Li, Xinyi; Roiser, Jonathan P; Sharot, Tali

2016-06-01

Intuitively, how you feel about potential outcomes will determine your decisions. Indeed, an implicit assumption in one of the most influential theories in psychology, prospect theory, is that feelings govern choice. Surprisingly, however, very little is known about the rules by which feelings are transformed into decisions. Here, we specified a computational model that used feelings to predict choices. We found that this model predicted choice better than existing value-based models, showing a unique contribution of feelings to decisions, over and above value. Similar to the value function in prospect theory, our feeling function showed diminished sensitivity to outcomes as value increased. However, loss aversion in choice was explained by an asymmetry in how feelings about losses and gains were weighted when making a decision, not by an asymmetry in the feelings themselves. The results provide new insights into how feelings are utilized to reach a decision. © The Author(s) 2016.

Models of Affective Decision Making

PubMed Central

Charpentier, Caroline J.; De Neve, Jan-Emmanuel; Li, Xinyi; Roiser, Jonathan P.; Sharot, Tali

2016-01-01

Intuitively, how you feel about potential outcomes will determine your decisions. Indeed, an implicit assumption in one of the most influential theories in psychology, prospect theory, is that feelings govern choice. Surprisingly, however, very little is known about the rules by which feelings are transformed into decisions. Here, we specified a computational model that used feelings to predict choices. We found that this model predicted choice better than existing value-based models, showing a unique contribution of feelings to decisions, over and above value. Similar to the value function in prospect theory, our feeling function showed diminished sensitivity to outcomes as value increased. However, loss aversion in choice was explained by an asymmetry in how feelings about losses and gains were weighted when making a decision, not by an asymmetry in the feelings themselves. The results provide new insights into how feelings are utilized to reach a decision. PMID:27071751

Many-Body Spectral Functions from Steady State Density Functional Theory.

PubMed

Jacob, David; Kurth, Stefan

2018-03-14

We propose a scheme to extract the many-body spectral function of an interacting many-electron system from an equilibrium density functional theory (DFT) calculation. To this end we devise an ideal scanning tunneling microscope (STM) setup and employ the recently proposed steady-state DFT formalism (i-DFT) which allows one to calculate the steady current through a nanoscopic region coupled to two biased electrodes. In our setup, one of the electrodes serves as a probe ("STM tip"), which is weakly coupled to the system we want to measure. In the ideal STM limit of vanishing coupling to the tip, the system is restored to quasi-equilibrium and the normalized differential conductance yields the exact equilibrium many-body spectral function. Calculating this quantity from i-DFT, we derive an exact relation expressing the interacting spectral function in terms of the Kohn-Sham one. As illustrative examples, we apply our scheme to calculate the spectral functions of two nontrivial model systems, namely the single Anderson impurity model and the Constant Interaction Model.

Scattering amplitude and bosonization duality in general Chern-Simons vector models

NASA Astrophysics Data System (ADS)

Yokoyama, Shuichi

2016-09-01

We present the exact large N calculus of four point functions in general Chern-Simons bosonic and fermionic vector models. Applying the LSZ formula to the four point function we determine the two body scattering amplitudes in these theories taking a special care for a non-analytic term to achieve unitarity in the singlet channel. We show that the S-matrix enjoys the bosonization duality, an unusual crossing relation and a non-relativistic reduction to Aharonov-Bohm scattering. We also argue that the S-matrix develops a pole in a certain range of coupling constants, which disappears in the range where the theory reduces to the Chern-Simons theory interacting with free fermions.

Assessing the Item Response Theory with Covariate (IRT-C) Procedure for Ascertaining Differential Item Functioning

ERIC Educational Resources Information Center

Tay, Louis; Vermunt, Jeroen K.; Wang, Chun

2013-01-01

We evaluate the item response theory with covariates (IRT-C) procedure for assessing differential item functioning (DIF) without preknowledge of anchor items (Tay, Newman, & Vermunt, 2011). This procedure begins with a fully constrained baseline model, and candidate items are tested for uniform and/or nonuniform DIF using the Wald statistic.…

Isotropic LQC and LQC-inspired models with a massless scalar field as generalised Brans-Dicke theories

NASA Astrophysics Data System (ADS)

Rama, S. Kalyana

2018-06-01

We explore whether generalised Brans-Dicke theories, which have a scalar field Φ and a function ω (Φ ), can be the effective actions leading to the effective equations of motion of the LQC and the LQC-inspired models, which have a massless scalar field σ and a function f( m). We find that this is possible for isotropic cosmology. We relate the pairs (σ , f) and (Φ , ω ) and, using examples, illustrate these relations. We find that near the bounce of the LQC evolutions for which f(m) = sin m, the corresponding field Φ → 0 and the function ω (Φ ) ∝ Φ ^2. We also find that the class of generalised Brans-Dicke theories, which we had found earlier to lead to non singular isotropic evolutions, may be written as an LQC-inspired model. The relations found here in the isotropic cases do not apply to the anisotropic cases, which perhaps require more general effective actions.

A Membrane Model from Implicit Elasticity Theory. Application to Visceral Pleura

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

Freed, Alan D.; Liao, Jun; Einstein, Daniel R.

2013-11-27

A Fungean solid is derived for membranous materials as a body defined by isotropic response functions whose mathematical structure is that of a Hookean solid where the elastic constants are replaced by functions of state derived from an implicit, thermodynamic, internal energy function. The theory utilizes Biot’s (Lond Edinb Dublin Philos Mag J Sci 27:468–489, 1939) definitions for stress and strain that, in one-dimension, are the stress/strain measures adopted by Fung (Am J Physiol 28:1532–1544, 1967) when he postulated what is now known as Fung’s law. Our Fungean membrane model is parameterized against a biaxial data set acquired from amore » porcine pleural membrane subjected to three, sequential, proportional, planar extensions. These data support an isotropic/deviatoric split in the stress and strain-rate hypothesized by our theory. These data also demonstrate that the material response is highly nonlinear but, otherwise, mechanically isotropic. These data are described reasonably well by our otherwise simple, four-parameter, material model.« less

Shape dependence of two-cylinder Rényi entropies for free bosons on a lattice

NASA Astrophysics Data System (ADS)

Chojnacki, Leilee; Cook, Caleb Q.; Dalidovich, Denis; Hayward Sierens, Lauren E.; Lantagne-Hurtubise, Étienne; Melko, Roger G.; Vlaar, Tiffany J.

2016-10-01

Universal scaling terms occurring in Rényi entanglement entropies have the potential to bring new understanding to quantum critical points in free and interacting systems. Quantitative comparisons between analytical continuum theories and numerical calculations on lattice models play a crucial role in advancing such studies. In this paper, we exactly calculate the universal two-cylinder shape dependence of entanglement entropies for free bosons on finite-size square lattices, and compare to approximate functions derived in the continuum using several different Ansätze. Although none of these Ansätze are exact in the thermodynamic limit, we find that numerical fits are in good agreement with continuum functions derived using the anti-de Sitter/conformal field theory correspondence, an extensive mutual information model, and a quantum Lifshitz model. We use fits of our lattice data to these functions to calculate universal scalars defined in the thin-cylinder limit, and compare to values previously obtained for the free boson field theory in the continuum.

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.

Finite state modeling of aeroelastic systems

NASA Technical Reports Server (NTRS)

Vepa, R.

1977-01-01

A general theory of finite state modeling of aerodynamic loads on thin airfoils and lifting surfaces performing completely arbitrary, small, time-dependent motions in an airstream is developed and presented. The nature of the behavior of the unsteady airloads in the frequency domain is explained, using as raw materials any of the unsteady linearized theories that have been mechanized for simple harmonic oscillations. Each desired aerodynamic transfer function is approximated by means of an appropriate Pade approximant, that is, a rational function of finite degree polynomials in the Laplace transform variable. The modeling technique is applied to several two dimensional and three dimensional airfoils. Circular, elliptic, rectangular and tapered planforms are considered as examples. Identical functions are also obtained for control surfaces for two and three dimensional airfoils.

Predicting vapor liquid equilibria using density functional theory: A case study of argon

NASA Astrophysics Data System (ADS)

Goel, Himanshu; Ling, Sanliang; Ellis, Breanna Nicole; Taconi, Anna; Slater, Ben; Rai, Neeraj

2018-06-01

Predicting vapor liquid equilibria (VLE) of molecules governed by weak van der Waals (vdW) interactions using the first principles approach is a significant challenge. Due to the poor scaling of the post Hartree-Fock wave function theory with system size/basis functions, the Kohn-Sham density functional theory (DFT) is preferred for systems with a large number of molecules. However, traditional DFT cannot adequately account for medium to long range correlations which are necessary for modeling vdW interactions. Recent developments in DFT such as dispersion corrected models and nonlocal van der Waals functionals have attempted to address this weakness with a varying degree of success. In this work, we predict the VLE of argon and assess the performance of several density functionals and the second order Møller-Plesset perturbation theory (MP2) by determining critical and structural properties via first principles Monte Carlo simulations. PBE-D3, BLYP-D3, and rVV10 functionals were used to compute vapor liquid coexistence curves, while PBE0-D3, M06-2X-D3, and MP2 were used for computing liquid density at a single state point. The performance of the PBE-D3 functional for VLE is superior to other functionals (BLYP-D3 and rVV10). At T = 85 K and P = 1 bar, MP2 performs well for the density and structural features of the first solvation shell in the liquid phase.

Spectrum analysis of radar life signal in the three kinds of theoretical models

NASA Astrophysics Data System (ADS)

Yang, X. F.; Ma, J. F.; Wang, D.

2017-02-01

In the single frequency continuous wave radar life detection system, based on the Doppler effect, the theory model of radar life signal is expressed by the real function, and there is a phenomenon that can't be confirmed by the experiment. When the phase generated by the distance between the measured object and the radar measuring head is л of integer times, the main frequency spectrum of life signal (respiration and heartbeat) is not existed in radar life signal. If this phase is л/2 of odd times, the main frequency spectrum of breath and heartbeat frequency is the strongest. In this paper, we use the Doppler effect as the basic theory, using three different mathematical expressions——real function, complex exponential function and Bessel's function expansion form. They are used to establish the theoretical model of radar life signal. Simulation analysis revealed that the Bessel expansion form theoretical model solve the problem of real function form. Compared with the theoretical model of the complex exponential function, the derived spectral line is greatly reduced in the theoretical model of Bessel expansion form, which is more consistent with the actual situation.

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

Nonclassical models of the theory of plates and shells

NASA Astrophysics Data System (ADS)

Annin, Boris D.; Volchkov, Yuri M.

2017-11-01

Publications dealing with the study of methods of reducing a three-dimensional problem of the elasticity theory to a two-dimensional problem of the theory of plates and shells are reviewed. Two approaches are considered: the use of kinematic and force hypotheses and expansion of solutions of the three-dimensional elasticity theory in terms of the complete system of functions. Papers where a three-dimensional problem is reduced to a two-dimensional problem with the use of several approximations of each of the unknown functions (stresses and displacements) by segments of the Legendre polynomials are also reviewed.

Applications of holographic spacetime

NASA Astrophysics Data System (ADS)

Torres, Terrence J.

Here we present an overview of the theory of holographic spacetime (HST), originally devised and primarily developed by Tom Banks and Willy Fischler, as well as its various applications and predictions for cosmology and particle phenomenology. First we cover the basic theory and motivation for holographic spacetime and move on to present the latest developments therein as of the time of this writing. Then we indicate the origin of the quantum degrees of freedom in the theory and then present a correspondence with low energy effective field theory. Further, we proceed to show the general origins of inflation and the cosmic microwave background (CMB) within the theory of HST as well as predict the functional forms of two and three point correlation functions for scalar and tensor curvature fluctuations in the early universe. Next, we constrain the theory parameters by insisting on agreement with observational bounds on the scalar spectral index of CMB fluctuations from the Planck experiment as well as theoretical bounds on the number of e-folds of inflation. Finally, we argue that HST predicts specific gauge structures for the low-energy effective field theory at the present era and proceed to construct a viable supersymmetric model extension. Constraints on model parameters and couplings are then calculated by numerically minimizing the theory's scalar potential and comparing the resultant model mass spectra to current observational limits from the LHC SUSY searches. In the end we find that the low-energy theory, while presenting a little hierarchy problem, is fully compatible with current observational limits. Additionally, the high-energy underlying theory is generically compatible with observational constraints stemming from inflation, and predictions on favored model parameters are given.

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…

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.

Dynamical influence processes on networks: general theory and applications to social contagion.

PubMed

Harris, Kameron Decker; Danforth, Christopher M; Dodds, Peter Sheridan

2013-08-01

We study binary state dynamics on a network where each node acts in response to the average state of its neighborhood. By allowing varying amounts of stochasticity in both the network and node responses, we find different outcomes in random and deterministic versions of the model. In the limit of a large, dense network, however, we show that these dynamics coincide. We construct a general mean-field theory for random networks and show this predicts that the dynamics on the network is a smoothed version of the average response function dynamics. Thus, the behavior of the system can range from steady state to chaotic depending on the response functions, network connectivity, and update synchronicity. As a specific example, we model the competing tendencies of imitation and nonconformity by incorporating an off-threshold into standard threshold models of social contagion. In this way, we attempt to capture important aspects of fashions and societal trends. We compare our theory to extensive simulations of this "limited imitation contagion" model on Poisson random graphs, finding agreement between the mean-field theory and stochastic simulations.

Orientation-dependent integral equation theory for a two-dimensional model of water

NASA Astrophysics Data System (ADS)

Urbič, T.; Vlachy, V.; Kalyuzhnyi, Yu. V.; Dill, K. A.

2003-03-01

We develop an integral equation theory that applies to strongly associating orientation-dependent liquids, such as water. In an earlier treatment, we developed a Wertheim integral equation theory (IET) that we tested against NPT Monte Carlo simulations of the two-dimensional Mercedes Benz model of water. The main approximation in the earlier calculation was an orientational averaging in the multidensity Ornstein-Zernike equation. Here we improve the theory by explicit introduction of an orientation dependence in the IET, based upon expanding the two-particle angular correlation function in orthogonal basis functions. We find that the new orientation-dependent IET (ODIET) yields a considerable improvement of the predicted structure of water, when compared to the Monte Carlo simulations. In particular, ODIET predicts more long-range order than the original IET, with hexagonal symmetry, as expected for the hydrogen bonded ice in this model. The new theoretical approximation still errs in some subtle properties; for example, it does not predict liquid water's density maximum with temperature or the negative thermal expansion coefficient.

Choice theories: What are they good for?☆

PubMed Central

Johnson, Eric J.

2013-01-01

Simonson et al. present an ambitious sketch of an integrative theory of context. Provoked by this thoughtful proposal, I discuss what is the function of theories of choice in the coming decades. Traditionally, choice models and theory have attempted to predict choices as a function of the attributes of options. I argue that to be truly useful, they need to generate specific and quantitative predictions of the effect of the choice environment upon choice probability. To do this, we need to focus on rigorously modeling and measuring the underlying processes causing these effects, and use the Simonson et al. proposal to provide some examples. I also present some examples from research in decision-making and decision neuroscience, and argue that models that fail, and fail spectacularly are particularly useful. I close with a challenge: How would consumer researcher aid the design of real world choice environments such as the health exchanges under the Patient Protection and Affordable Care Act? PMID:23794793

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.

Regulation of C:N:P stoichiometry of microbes and soil organic matter by optimizing enzyme allocation: an omics-informed model study

NASA Astrophysics Data System (ADS)

Song, Y.; Yao, Q.; Wang, G.; Yang, X.; Mayes, M. A.

2017-12-01

Increasing evidences is indicating that soil organic matter (SOM) decomposition and stabilization process is a continuum process and controlled by both microbial functions and their interaction with minerals (known as the microbial efficiency-matrix stabilization theory (MEMS)). Our metagenomics analysis of soil samples from both P-deficit and P-fertilization sites in Panama has demonstrated that community-level enzyme functions could adapt to maximize the acquisition of limiting nutrients and minimize energy demand for foraging (known as the optimal foraging theory). This optimization scheme can mitigate the imbalance of C/P ratio between soil substrate and microbial community and relieve the P limitation on microbial carbon use efficiency over the time. Dynamic allocation of multiple enzyme groups and their interaction with microbial/substrate stoichiometry has rarely been considered in biogeochemical models due to the difficulties in identifying microbial functional groups and quantifying the change in enzyme expression in response to soil nutrient availability. This study aims to represent the omics-informed optimal foraging theory in the Continuum Microbial ENzyme Decomposition model (CoMEND), which was developed to represent the continuum SOM decomposition process following the MEMS theory. The SOM pools in the model are classified based on soil chemical composition (i.e. Carbohydrates, lignin, N-rich SOM and P-rich SOM) and the degree of SOM depolymerization. The enzyme functional groups for decomposition of each SOM pool and N/P mineralization are identified by the relative composition of gene copy numbers. The responses of microbial activities and SOM decomposition to nutrient availability are simulated by optimizing the allocation of enzyme functional groups following the optimal foraging theory. The modeled dynamic enzyme allocation in response to P availability is evaluated by the metagenomics data measured from P addition and P-deficit soil samples in Panama sites.The implementation of dynamic enzyme allocation in response to nutrient availability in the CoMEND model enables us to capture the varying microbial C/P ratio and soil carbon dynamics in response to shifting nutrient constraints over time in tropical soils.

A classical density functional theory of ionic liquids.

PubMed

Forsman, Jan; Woodward, Clifford E; Trulsson, Martin

2011-04-28

We present a simple, classical density functional approach to the study of simple models of room temperature ionic liquids. Dispersion attractions as well as ion correlation effects and excluded volume packing are taken into account. The oligomeric structure, common to many ionic liquid molecules, is handled by a polymer density functional treatment. The theory is evaluated by comparisons with simulations, with an emphasis on the differential capacitance, an experimentally measurable quantity of significant practical interest.

Dispersion correction derived from first principles for density functional theory and Hartree-Fock theory.

PubMed

Guidez, Emilie B; Gordon, Mark S

2015-03-12

The modeling of dispersion interactions in density functional theory (DFT) is commonly performed using an energy correction that involves empirically fitted parameters for all atom pairs of the system investigated. In this study, the first-principles-derived dispersion energy from the effective fragment potential (EFP) method is implemented for the density functional theory (DFT-D(EFP)) and Hartree-Fock (HF-D(EFP)) energies. Overall, DFT-D(EFP) performs similarly to the semiempirical DFT-D corrections for the test cases investigated in this work. HF-D(EFP) tends to underestimate binding energies and overestimate intermolecular equilibrium distances, relative to coupled cluster theory, most likely due to incomplete accounting for electron correlation. Overall, this first-principles dispersion correction yields results that are in good agreement with coupled-cluster calculations at a low computational cost.

Research on Liquidity Risk Evaluation of Chinese A-Shares Market Based on Extension Theory

NASA Astrophysics Data System (ADS)

Bai-Qing, Sun; Peng-Xiang, Liu; Lin, Zhang; Yan-Ge, Li

This research defines the liquidity risk of stock market in matter-element theory and affair-element theory, establishes the indicator system of the forewarning for liquidity risks,designs the model and the process of early warning using the extension set method, extension dependent function and the comprehensive evaluation model. And the paper studies empirically A-shares market through the data of 1A0001, which prove that the model can better describe liquidity risk of China’s A-share market. At last, it gives the corresponding policy recommendations.

Renormalizable Quantum Field Theories in the Large -n Limit

NASA Astrophysics Data System (ADS)

Guruswamy, Sathya

1995-01-01

In this thesis, we study two examples of renormalizable quantum field theories in the large-N limit. Chapter one is a general introduction describing physical motivations for studying such theories. In chapter two, we describe the large-N method in field theory and discuss the pioneering work of 't Hooft in large-N two-dimensional Quantum Chromodynamics (QCD). In chapter three we study a spherically symmetric approximation to four-dimensional QCD ('spherical QCD'). We recast spherical QCD into a bilocal (constrained) theory of hadrons which in the large-N limit is equivalent to large-N spherical QCD for all energy scales. The linear approximation to this theory gives an eigenvalue equation which is the analogue of the well-known 't Hooft's integral equation in two dimensions. This eigenvalue equation is a scale invariant one and therefore leads to divergences in the theory. We give a non-perturbative renormalization prescription to cure this and obtain a beta function which shows that large-N spherical QCD is asymptotically free. In chapter four, we review the essentials of conformal field theories in two and higher dimensions, particularly in the context of critical phenomena. In chapter five, we study the O(N) non-linear sigma model on three-dimensional curved spaces in the large-N limit and show that there is a non-trivial ultraviolet stable critical point at which it becomes conformally invariant. We study this model at this critical point on examples of spaces of constant curvature and compute the mass gap in the theory, the free energy density (which turns out to be a universal function of the information contained in the geometry of the manifold) and the two-point correlation functions. The results we get give an indication that this model is an example of a three-dimensional analogue of a rational conformal field theory. A conclusion with a brief summary and remarks follows at the end.

Modelling of the plastic deformation and primary creep of metals coupled with DC in terms of the synthetic theory of irrecoverable deformation

NASA Astrophysics Data System (ADS)

Rusinko, Andrew; Varga, Peter

2018-04-01

The paper deals with modelling of the plastic and creep deformation of metals coupled with current. The passage of DC manifests itself in the increase in creep deformation and leads to primary creep time shortening. With plastic deformation, a short electric impulse results in the step-wise decrease of stress (stress-drop) on the stress-strain diagram. To catch these phenomena, we utilize the synthetic theory of recoverable deformation. The constitutive equation of this theory is supplemented by a term taking into account the intensity of DC. Further, we introduce DC intensity into the function governing transient creep. As a result, we predict the parameters of transient creep and calculate the stress-drop as a function of current intensity. The model results show good agreement with experimental data.

On a three-dimensional symmetric Ising tetrahedron and contributions to the theory of the dilogarithm and Clausen functions

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

Coffey, Mark W.

2008-04-15

Perturbative quantum field theory for the Ising model at the three-loop level yields a tetrahedral Feynman diagram C(a,b) with masses a and b and four other lines with unit mass. The completely symmetric tetrahedron C{sup Tet}{identical_to}C(1,1) has been of interest from many points of view, with several representations and conjectures having been given in the literature. We prove a conjectured exponentially fast convergent sum for C(1,1), as well as a previously empirical relation for C(1,1) as a remarkable difference of Clausen function values. Our presentation includes propositions extending the theory of the dilogarithm Li{sub 2} and Clausen Cl{sub 2} functions,more » as well as their relation to other special functions of mathematical physics. The results strengthen connections between Feynman diagram integrals, volumes in hyperbolic space, number theory, and special functions and numbers, specifically including dilogarithms, Clausen function values, and harmonic numbers.« less

A two-dimensional model of water: Theory and computer simulations

NASA Astrophysics Data System (ADS)

Urbič, T.; Vlachy, V.; Kalyuzhnyi, Yu. V.; Southall, N. T.; Dill, K. A.

2000-02-01

We develop an analytical theory for a simple model of liquid water. We apply Wertheim's thermodynamic perturbation theory (TPT) and integral equation theory (IET) for associative liquids to the MB model, which is among the simplest models of water. Water molecules are modeled as 2-dimensional Lennard-Jones disks with three hydrogen bonding arms arranged symmetrically, resembling the Mercedes-Benz (MB) logo. The MB model qualitatively predicts both the anomalous properties of pure water and the anomalous solvation thermodynamics of nonpolar molecules. IET is based on the orientationally averaged version of the Ornstein-Zernike equation. This is one of the main approximations in the present work. IET correctly predicts the pair correlation function of the model water at high temperatures. Both TPT and IET are in semi-quantitative agreement with the Monte Carlo values of the molar volume, isothermal compressibility, thermal expansion coefficient, and heat capacity. A major advantage of these theories is that they require orders of magnitude less computer time than the Monte Carlo simulations.

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

Bayesian Nonparametric Prediction and Statistical Inference

DTIC Science & Technology

1989-09-07

Kadane, J. (1980), "Bayesian decision theory and the sim- plification of models," in Evaluation of Econometric Models, J. Kmenta and J. Ramsey , eds...the random model and weighted least squares regression," in Evaluation of Econometric Models, ed. by J. Kmenta and J. Ramsey , Academic Press, 197-217...likelihood function. On the other hand, H. Jeffreys’s theory of hypothesis testing covers the most important situations in which the prior is not diffuse. See

Item Response Theory with Covariates (IRT-C): Assessing Item Recovery and Differential Item Functioning for the Three-Parameter Logistic Model

ERIC Educational Resources Information Center

Tay, Louis; Huang, Qiming; Vermunt, Jeroen K.

2016-01-01

In large-scale testing, the use of multigroup approaches is limited for assessing differential item functioning (DIF) across multiple variables as DIF is examined for each variable separately. In contrast, the item response theory with covariate (IRT-C) procedure can be used to examine DIF across multiple variables (covariates) simultaneously. To…

Person Response Functions and the Definition of Units in the Social Sciences

ERIC Educational Resources Information Center

Engelhard, George, Jr.; Perkins, Aminah F.

2011-01-01

Humphry (this issue) has written a thought-provoking piece on the interpretation of item discrimination parameters as scale units in item response theory. One of the key features of his work is the description of an item response theory (IRT) model that he calls the logistic measurement function that combines aspects of two traditions in IRT that…

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

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

Sundararaman, Ravishankar; Goddard, III, William A.; Arias, Tomas A.

First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solvemore » the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Lastly, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.« less

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry.

PubMed

Sundararaman, Ravishankar; Goddard, William A; Arias, Tomas A

2017-03-21

First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solve the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Finally, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

DOE PAGES

Sundararaman, Ravishankar; Goddard, III, William A.; Arias, Tomas A.

2017-03-16

First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solvemore » the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Lastly, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.« less

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.

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.

An intelligent knowledge mining model for kidney cancer using rough set theory.

PubMed

Durai, M A Saleem; Acharjya, D P; Kannan, A; Iyengar, N Ch Sriman Narayana

2012-01-01

Medical diagnosis processes vary in the degree to which they attempt to deal with different complicating aspects of diagnosis such as relative importance of symptoms, varied symptom pattern and the relation between diseases themselves. Rough set approach has two major advantages over the other methods. First, it can handle different types of data such as categorical, numerical etc. Secondly, it does not make any assumption like probability distribution function in stochastic modeling or membership grade function in fuzzy set theory. It involves pattern recognition through logical computational rules rather than approximating them through smooth mathematical functional forms. In this paper we use rough set theory as a data mining tool to derive useful patterns and rules for kidney cancer faulty diagnosis. In particular, the historical data of twenty five research hospitals and medical college is used for validation and the results show the practical viability of the proposed approach.

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.

Edgeworth streaming model for redshift space distortions

NASA Astrophysics Data System (ADS)

Uhlemann, Cora; Kopp, Michael; Haugg, Thomas

2015-09-01

We derive the Edgeworth streaming model (ESM) for the redshift space correlation function starting from an arbitrary distribution function for biased tracers of dark matter by considering its two-point statistics and show that it reduces to the Gaussian streaming model (GSM) when neglecting non-Gaussianities. We test the accuracy of the GSM and ESM independent of perturbation theory using the Horizon Run 2 N -body halo catalog. While the monopole of the redshift space halo correlation function is well described by the GSM, higher multipoles improve upon including the leading order non-Gaussian correction in the ESM: the GSM quadrupole breaks down on scales below 30 Mpc /h whereas the ESM stays accurate to 2% within statistical errors down to 10 Mpc /h . To predict the scale-dependent functions entering the streaming model we employ convolution Lagrangian perturbation theory (CLPT) based on the dust model and local Lagrangian bias. Since dark matter halos carry an intrinsic length scale given by their Lagrangian radius, we extend CLPT to the coarse-grained dust model and consider two different smoothing approaches operating in Eulerian and Lagrangian space, respectively. The coarse graining in Eulerian space features modified fluid dynamics different from dust while the coarse graining in Lagrangian space is performed in the initial conditions with subsequent single-streaming dust dynamics, implemented by smoothing the initial power spectrum in the spirit of the truncated Zel'dovich approximation. Finally, we compare the predictions of the different coarse-grained models for the streaming model ingredients to N -body measurements and comment on the proper choice of both the tracer distribution function and the smoothing scale. Since the perturbative methods we considered are not yet accurate enough on small scales, the GSM is sufficient when applied to perturbation theory.

Item Response Theory Models for Wording Effects in Mixed-Format Scales

ERIC Educational Resources Information Center

Wang, Wen-Chung; Chen, Hui-Fang; Jin, Kuan-Yu

2015-01-01

Many scales contain both positively and negatively worded items. Reverse recoding of negatively worded items might not be enough for them to function as positively worded items do. In this study, we commented on the drawbacks of existing approaches to wording effect in mixed-format scales and used bi-factor item response theory (IRT) models to…

What Happens When We Use Kohlberg? His Troubling Functionalism and the Potential of Pragmatism in Moral Education.

ERIC Educational Resources Information Center

Henry, Sue Ellen

2001-01-01

Exposes the structural-functionalist roots of Kohlberg's theory of moral development, questioning the application of Kohlberg's ideas in the classroom, reviewing Kohlberg's Just Community model, examining Durkheim's and Dreeben's theories and their similarity to Kohlberg's moral theory, critiquing Kohlberg's conception of the Just Community…

Bianchi Type VI1 Viscous Fluid Cosmological Model in Wesson´s Theory of Gravitation

NASA Astrophysics Data System (ADS)

Khadekar, G. S.; Avachar, G. R.

2007-03-01

Field equations of a scale invariant theory of gravitation proposed by Wesson [1, 2] are obtained in the presence of viscous fluid with the aid of Bianchi type VIh space-time with the time dependent gauge function (Dirac gauge). It is found that Bianchi type VIh (h = 1) space-time with viscous fluid is feasible in this theory, whereas Bianchi type VIh (h = -1, 0) space-times are not feasible in this theory, even in the presence of viscosity. For the feasible case, by assuming a relation connecting viscosity and metric coefficient, we have obtained a nonsingular-radiating model. We have discussed some physical and kinematical properties of the models.

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.

Statistical theory of correlations in random packings of hard particles.

PubMed

Jin, Yuliang; Puckett, James G; Makse, Hernán A

2014-05-01

A random packing of hard particles represents a fundamental model for granular matter. Despite its importance, analytical modeling of random packings remains difficult due to the existence of strong correlations which preclude the development of a simple theory. Here, we take inspiration from liquid theories for the n-particle angular correlation function to develop a formalism of random packings of hard particles from the bottom up. A progressive expansion into a shell of particles converges in the large layer limit under a Kirkwood-like approximation of higher-order correlations. We apply the formalism to hard disks and predict the density of two-dimensional random close packing (RCP), ϕ(rcp) = 0.85 ± 0.01, and random loose packing (RLP), ϕ(rlp) = 0.67 ± 0.01. Our theory also predicts a phase diagram and angular correlation functions that are in good agreement with experimental and numerical data.

Electrical double layers and differential capacitance in molten salts from density functional theory

DOE PAGES

Frischknecht, Amalie L.; Halligan, Deaglan O.; Parks, Michael L.

2014-08-05

Classical density functional theory (DFT) is used to calculate the structure of the electrical double layer and the differential capacitance of model molten salts. The DFT is shown to give good qualitative agreement with Monte Carlo simulations in the molten salt regime. The DFT is then applied to three common molten salts, KCl, LiCl, and LiKCl, modeled as charged hard spheres near a planar charged surface. The DFT predicts strong layering of the ions near the surface, with the oscillatory density profiles extending to larger distances for larger electrostatic interactions resulting from either lower temperature or lower dielectric constant. Inmore » conclusion, overall the differential capacitance is found to be bell-shaped, in agreement with recent theories and simulations for ionic liquids and molten salts, but contrary to the results of the classical Gouy-Chapman theory.« less

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.

An investigation into social information processing in young people with Asperger syndrome.

PubMed

Flood, Andrea Mary; Julian Hare, Dougal; Wallis, Paul

2011-09-01

Deficits in social functioning are a core feature of autistic spectrum disorders (ASD), being linked to various cognitive and developmental factors, but there has been little attempt to draw on normative models of social cognition to understand social behaviour in ASD. The current study explored the utility of Crick and Dodge's (1994) information processing model to studying social cognition in ASD, and examined associations between social information processing patterns, theory of mind skills and social functioning. A matched-group design compared young people with Asperger syndrome with typically developing peers, using a social information processing interview previously designed for this purpose. The Asperger syndrome group showed significantly different patterns of information processing at the intent attribution, response generation and response evaluation stages of the information processing model. Theory of mind skills were found to be significantly associated with parental ratings of peer problems in the Asperger syndrome group but not with parental ratings of pro-social behaviour, with only limited evidence of an association between social information processing and measures of theory of mind and social functioning. Overall, the study supports the use of normative social information processing approaches to understanding social functioning in ASD.

Describing a Strongly Correlated Model System with Density Functional Theory.

PubMed

Kong, Jing; Proynov, Emil; Yu, Jianguo; Pachter, Ruth

2017-07-06

The linear chain of hydrogen atoms, a basic prototype for the transition from a metal to Mott insulator, is studied with a recent density functional theory model functional for nondynamic and strong correlation. The computed cohesive energy curve for the transition agrees well with accurate literature results. The variation of the electronic structure in this transition is characterized with a density functional descriptor that yields the atomic population of effectively localized electrons. These new methods are also applied to the study of the Peierls dimerization of the stretched even-spaced Mott insulator to a chain of H 2 molecules, a different insulator. The transitions among the two insulating states and the metallic state of the hydrogen chain system are depicted in a semiquantitative phase diagram. Overall, we demonstrate the capability of studying strongly correlated materials with a mean-field model at the fundamental level, in contrast to the general pessimistic view on such a feasibility.

[From nosology to functionality: the current discussion of psychopathology in the psychotherapy of adolescents].

PubMed

Resch, Franz; Parzer, Peter

2014-01-01

Starting from the question whether the psychopathology in psychotherapy has relevance, different aspects of symptoms are described: the causal model views symptoms as a necessary consequence of specific preconditions. The functional model views symptoms as behaviors aiming at the achievement of internal motives and desires. An application of the cybernetic control model on psychological processes is formulated as a theory of the control of perception. Often the goals of behavior are represented by verbal rules. Such inner verbalizations are described in detail. An attempt of a functional symptom analysis is made, according to the theory of the control of perception in a clinical context. The psychotherapeutic attempt to modify dysfunctional goals in patients aims to decouple the emotional experiences from verbalized inner rules. Functional psychopathology may be useful for treatment failure after conventional therapies, as well as in multimodal interventions (combination of pharmacotherapy and psychotherapy).

A new probability distribution model of turbulent irradiance based on Born perturbation theory

NASA Astrophysics Data System (ADS)

Wang, Hongxing; Liu, Min; Hu, Hao; Wang, Qian; Liu, Xiguo

2010-10-01

The subject of the PDF (Probability Density Function) of the irradiance fluctuations in a turbulent atmosphere is still unsettled. Theory reliably describes the behavior in the weak turbulence regime, but theoretical description in the strong and whole turbulence regimes are still controversial. Based on Born perturbation theory, the physical manifestations and correlations of three typical PDF models (Rice-Nakagami, exponential-Bessel and negative-exponential distribution) were theoretically analyzed. It is shown that these models can be derived by separately making circular-Gaussian, strong-turbulence and strong-turbulence-circular-Gaussian approximations in Born perturbation theory, which denies the viewpoint that the Rice-Nakagami model is only applicable in the extremely weak turbulence regime and provides theoretical arguments for choosing rational models in practical applications. In addition, a common shortcoming of the three models is that they are all approximations. A new model, called the Maclaurin-spread distribution, is proposed without any approximation except for assuming the correlation coefficient to be zero. So, it is considered that the new model can exactly reflect the Born perturbation theory. Simulated results prove the accuracy of this new model.

Pragmatic hydraulic theory predicts stomatal responses to climatic water deficits.

PubMed

Sperry, John S; Wang, Yujie; Wolfe, Brett T; Mackay, D Scott; Anderegg, William R L; McDowell, Nate G; Pockman, William T

2016-11-01

Ecosystem models have difficulty predicting plant drought responses, partially from uncertainty in the stomatal response to water deficits in soil and atmosphere. We evaluate a 'supply-demand' theory for water-limited stomatal behavior that avoids the typical scaffold of empirical response functions. The premise is that canopy water demand is regulated in proportion to threat to supply posed by xylem cavitation and soil drying. The theory was implemented in a trait-based soil-plant-atmosphere model. The model predicted canopy transpiration (E), canopy diffusive conductance (G), and canopy xylem pressure (P canopy ) from soil water potential (P soil ) and vapor pressure deficit (D). Modeled responses to D and P soil were consistent with empirical response functions, but controlling parameters were hydraulic traits rather than coefficients. Maximum hydraulic and diffusive conductances and vulnerability to loss in hydraulic conductance dictated stomatal sensitivity and hence the iso- to anisohydric spectrum of regulation. The model matched wide fluctuations in G and P canopy across nine data sets from seasonally dry tropical forest and piñon-juniper woodland with < 26% mean error. Promising initial performance suggests the theory could be useful in improving ecosystem models. Better understanding of the variation in hydraulic properties along the root-stem-leaf continuum will simplify parameterization. © 2016 The Authors. New Phytologist © 2016 New Phytologist Trust.

Laminar fMRI and computational theories of brain function.

PubMed

Stephan, K E; Petzschner, F H; Kasper, L; Bayer, J; Wellstein, K V; Stefanics, G; Pruessmann, K P; Heinzle, J

2017-11-02

Recently developed methods for functional MRI at the resolution of cortical layers (laminar fMRI) offer a novel window into neurophysiological mechanisms of cortical activity. Beyond physiology, laminar fMRI also offers an unprecedented opportunity to test influential theories of brain function. Specifically, hierarchical Bayesian theories of brain function, such as predictive coding, assign specific computational roles to different cortical layers. Combined with computational models, laminar fMRI offers a unique opportunity to test these proposals noninvasively in humans. This review provides a brief overview of predictive coding and related hierarchical Bayesian theories, summarises their predictions with regard to layered cortical computations, examines how these predictions could be tested by laminar fMRI, and considers methodological challenges. We conclude by discussing the potential of laminar fMRI for clinically useful computational assays of layer-specific information processing. Copyright © 2017 Elsevier Inc. All rights reserved.

Brane boxes, anomalies, bending, and tadpoles

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

Leigh, R.G.; Rozali, M.

1999-01-01

Certain classes of chiral four-dimensional gauge theories may be obtained as the world volume theories of D5-branes are suspended between networks of NS5-branes, the so-called brane box models. In this paper, we derive the stringy consistency conditions placed on these models, and show that they are equivalent to an anomaly cancellation of the gauge theories. We derive these conditions in the orbifold theories which are {ital T} dual to the elliptic brane box models. Specifically, we show that the expression for tadpoles for unphysical twisted Ramond-Ramond 4-form fields in the orbifold theory are proportional to the gauge anomalies of themore » brane box theory. Thus string consistency is equivalent to world volume gauge anomaly cancellation. Furthermore, we find additional cylinder amplitudes which give the {beta} functions of the gauge theory. We show how these correspond to bending of the NS-branes in the brane box theory. {copyright} {ital 1998} {ital The American Physical Society}« less

A succession of theories: purging redundancy from disturbance theory.

PubMed

Pulsford, Stephanie A; Lindenmayer, David B; Driscoll, Don A

2016-02-01

The topics of succession and post-disturbance ecosystem recovery have a long and convoluted history. There is extensive redundancy within this body of theory, which has resulted in confusion, and the links among theories have not been adequately drawn. This review aims to distil the unique ideas from the array of theory related to ecosystem change in response to disturbance. This will help to reduce redundancy, and improve communication and understanding between researchers. We first outline the broad range of concepts that have developed over the past century to describe community change in response to disturbance. The body of work spans overlapping succession concepts presented by Clements in 1916, Egler in 1954, and Connell and Slatyer in 1977. Other theories describing community change include state and transition models, biological legacy theory, and the application of functional traits to predict responses to disturbance. Second, we identify areas of overlap of these theories, in addition to highlighting the conceptual and taxonomic limitations of each. In aligning each of these theories with one another, the limited scope and relative inflexibility of some theories becomes apparent, and redundancy becomes explicit. We identify a set of unique concepts to describe the range of mechanisms driving ecosystem responses to disturbance. We present a schematic model of our proposed synthesis which brings together the range of unique mechanisms that were identified in our review. The model describes five main mechanisms of transition away from a post-disturbance community: (i) pulse events with rapid state shifts; (ii) stochastic community drift; (iii) facilitation; (iv) competition; and (v) the influence of the initial composition of a post-disturbance community. In addition, stabilising processes such as biological legacies, inhibition or continuing disturbance may prevent a transition between community types. Integrating these six mechanisms with the functional trait approach is likely to improve the predictive capacity of disturbance theory. Finally, we complement our discussion of theory with a case study which emphasises that many post-disturbance theories apply simultaneously to the same ecosystem. Using the well-studied mountain ash (Eucalyptus regnans) forests of south-eastern Australia, we illustrate phenomena that align with six of the theories described in our model of rationalised disturbance theory. We encourage further work to improve our schematic model, increase coverage of disturbance-related theory, and to show how the model may link to, or integrate with, other domains of ecological theory. © 2014 Cambridge Philosophical Society.

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.

Intersecting surface defects and instanton partition functions

NASA Astrophysics Data System (ADS)

Pan, Yiwen; Peelaers, Wolfger

2017-07-01

We analyze intersecting surface defects inserted in interacting four-dimensional N=2 supersymmetric quantum field theories. We employ the realization of a class of such systems as the infrared fixed points of renormalization group flows from larger theories, triggered by perturbed Seiberg-Witten monopole-like configurations, to compute their partition functions. These results are cast into the form of a partition function of 4d/2d/0d coupled systems. Our computations provide concrete expressions for the instanton partition function in the presence of intersecting defects and we study the corresponding ADHM model.

Autism as a neural systems disorder: a theory of frontal-posterior underconnectivity.

PubMed

Just, Marcel Adam; Keller, Timothy A; Malave, Vicente L; Kana, Rajesh K; Varma, Sashank

2012-04-01

The underconnectivity theory of autism attributes the disorder to lower anatomical and functional systems connectivity between frontal and more posterior cortical processing. Here we review evidence for the theory and present a computational model of an executive functioning task (Tower of London) implementing the assumptions of underconnectivity. We make two modifications to a previous computational account of performance and brain activity in typical individuals in the Tower of London task (Newman et al., 2003): (1) the communication bandwidth between frontal and parietal areas was decreased and (2) the posterior centers were endowed with more executive capability (i.e., more autonomy, an adaptation is proposed to arise in response to the lowered frontal-posterior bandwidth). The autism model succeeds in matching the lower frontal-posterior functional connectivity (lower synchronization of activation) seen in fMRI data, as well as providing insight into behavioral response time results. The theory provides a unified account of how a neural dysfunction can produce a neural systems disorder and a psychological disorder with the widespread and diverse symptoms of autism. Copyright © 2012 Elsevier Ltd. All rights reserved.

Naturalism and the social model of disability: allied or antithetical?

PubMed Central

Sisti, Dominic A

2015-01-01

The question of how disability should be defined is fraught with political, ethical and philosophical complexities. The social model of disability, which posits that disability is socially and politically constructed and is characterised by systemic barriers, has enjoyed broad acceptance that is exemplified by the slow but steady progress in securing civil rights for persons with disabilities. Yet, there remains a palpable tension between disability studies scholars and activists and bioethicists. While philosophers and bioethicists should heed the theories developed from the standpoint of persons with disabilities, disability activists should acknowledge the possibility that philosophical theories about the basic reality of disease, illness, health, function and impairment offer a more steady foundation for social or political critiques of disability. I argue that naturalistic theories of function and dysfunction provide a valuable starting point to clarify questions about the broader concept of disability. A naturalist theory of function may serve as the core of the concept of disability and provide disability scholars and bioethicists alike a stronger set of arguments in analysing real or potential instances of disability. PMID:25341736

Autism as a neural systems disorder: A theory of frontal-posterior underconnectivity

PubMed Central

Just, Marcel Adam; Keller, Timothy A.; Malave, Vicente L.; Kana, Rajesh K.; Varma, Sashank

2012-01-01

The underconnectivity theory of autism attributes the disorder to lower anatomical and functional systems connectivity between frontal and more posterior cortical processing. Here we review evidence for the theory and present a computational model of an executive functioning task (Tower of London) implementing the assumptions of underconnectivity. We make two modifications to a previous computational account of performance and brain activity in typical individuals in the Tower of London task (Newman et al., 2003): (1) the communication bandwidth between frontal and parietal areas was decreased and (2) the posterior centers were endowed with more executive capability (i.e., more autonomy, an adaptation is proposed to arise in response to the lowered frontal-posterior bandwidth). The autism model succeeds in matching the lower frontal-posterior functional connectivity (lower synchronization of activation) seen in fMRI data, as well as providing insight into behavioral response time results. The theory provides a unified account of how a neural dysfunction can produce a neural systems disorder and a psychological disorder with the widespread and diverse symptoms of autism. PMID:22353426

The Flipped Classroom – From Theory to Practice in Health Professional Education

PubMed Central

McLaughlin, Jacqueline E.

2017-01-01

The flipped classroom is growing in popularity in health professional education. As such, instructors are experiencing various growing pains in functionalizing this model, from justifying the approach to managing time inside and outside of class to assessing impact on learning. This review focuses on some key theories that support the flipped model and translates those key theories into practice across core aspects of the flipped classroom: pre-class preparation, in-class activities, after-class activities and assessment of student learning. PMID:28970619

The Flipped Classroom - From Theory to Practice in Health Professional Education.

PubMed

Persky, Adam M; McLaughlin, Jacqueline E

2017-08-01

The flipped classroom is growing in popularity in health professional education. As such, instructors are experiencing various growing pains in functionalizing this model, from justifying the approach to managing time inside and outside of class to assessing impact on learning. This review focuses on some key theories that support the flipped model and translates those key theories into practice across core aspects of the flipped classroom: pre-class preparation, in-class activities, after-class activities and assessment of student learning.

Conformal and Nearly Conformal Theories at Large N

NASA Astrophysics Data System (ADS)

Tarnoplskiy, Grigory M.

In this thesis we present new results in conformal and nearly conformal field theories in various dimensions. In chapter two, we study different properties of the conformal Quantum Electrodynamics (QED) in continuous dimension d. At first we study conformal QED using large Nf methods, where Nf is the number of massless fermions. We compute its sphere free energy as a function of d, ignoring the terms of order 1/Nf and higher. For finite Nf we use the epsilon-expansion. Next we use a large Nf diagrammatic approach to calculate the leading corrections to CT, the coefficient of the two-point function of the stress-energy tensor, and CJ, the coefficient of the two-point function of the global symmetry current. We present explicit formulae as a function of d and check them versus the expectations in 2 and 4 - epsilon dimensions. In chapter three, we discuss vacuum stability in 1 + 1 dimensional conformal field theories with external background fields. We show that the vacuum decay rate is given by a non-local two-form. This two-form is a boundary term that must be added to the effective in/out Lagrangian. The two-form is expressed in terms of a Riemann-Hilbert decomposition for background gauge fields, and is given by its novel "functional'' version in the gravitational case. In chapter four, we explore Tensor models. Such models possess the large N limit dominated by the melon diagrams. The quantum mechanics of a real anti-commuting rank-3 tensor has a large N limit similar to the Sachdev-Ye-Kitaev (SYK) model. We also discuss the quantum mechanics of a complex 3-index anti-commuting tensor and argue that it is equivalent in the large N limit to a version of SYK model with complex fermions. Finally, we discuss models of a commuting tensor in dimension d. We study the spectrum of the large N quantum field theory of bosonic rank-3 tensors using the Schwinger-Dyson equations. We compare some of these results with the 4 - epsilon expansion, finding perfect agreement. We also study the spectra of bosonic theories of rank q - 1 tensors with φq interactions.

Invariant functionals in higher-spin theory

NASA Astrophysics Data System (ADS)

Vasiliev, M. A.

2017-03-01

A new construction for gauge invariant functionals in the nonlinear higher-spin theory is proposed. Being supported by differential forms closed by virtue of the higher-spin equations, invariant functionals are associated with central elements of the higher-spin algebra. In the on-shell AdS4 higher-spin theory we identify a four-form conjectured to represent the generating functional for 3d boundary correlators and a two-form argued to support charges for black hole solutions. Two actions for 3d boundary conformal higher-spin theory are associated with the two parity-invariant higher-spin models in AdS4. The peculiarity of the spinorial formulation of the on-shell AdS3 higher-spin theory, where the invariant functional is supported by a two-form, is conjectured to be related to the holomorphic factorization at the boundary. The nonlinear part of the star-product function F* (B (x)) in the higher-spin equations is argued to lead to divergencies in the boundary limit representing singularities at coinciding boundary space-time points of the factors of B (x), which can be regularized by the point splitting. An interpretation of the RG flow in terms of proposed construction is briefly discussed.

The Holst spin foam model via cubulations

NASA Astrophysics Data System (ADS)

Baratin, Aristide; Flori, Cecilia; Thiemann, Thomas

2012-10-01

Spin foam models are an attempt at a covariant or path integral formulation of canonical loop quantum gravity. The construction of such models usually relies on the Plebanski formulation of general relativity as a constrained BF theory and is based on the discretization of the action on a simplicial triangulation, which may be viewed as an ultraviolet regulator. The triangulation dependence can be removed by means of group field theory techniques, which allows one to sum over all triangulations. The main tasks for these models are the correct quantum implementation of the Plebanski constraints, the existence of a semiclassical sector implementing additional ‘Regge-like’ constraints arising from simplicial triangulations and the definition of the physical inner product of loop quantum gravity via group field theory. Here we propose a new approach to tackle these issues stemming directly from the Holst action for general relativity, which is also a proper starting point for canonical loop quantum gravity. The discretization is performed by means of a ‘cubulation’ of the manifold rather than a triangulation. We give a direct interpretation of the resulting spin foam model as a generating functional for the n-point functions on the physical Hilbert space at finite regulator. This paper focuses on ideas and tasks to be performed before the model can be taken seriously. However, our analysis reveals some interesting features of this model: firstly, the structure of its amplitudes differs from the standard spin foam models. Secondly, the tetrad n-point functions admit a ‘Wick-like’ structure. Thirdly, the restriction to simple representations does not automatically occur—unless one makes use of the time gauge, just as in the classical theory.

Identification of Linear and Nonlinear Aerodynamic Impulse Responses Using Digital Filter Techniques

NASA Technical Reports Server (NTRS)

Silva, Walter A.

1997-01-01

This paper discusses the mathematical existence and the numerically-correct identification of linear and nonlinear aerodynamic impulse response functions. Differences between continuous-time and discrete-time system theories, which permit the identification and efficient use of these functions, will be detailed. Important input/output definitions and the concept of linear and nonlinear systems with memory will also be discussed. It will be shown that indicial (step or steady) responses (such as Wagner's function), forced harmonic responses (such as Theodorsen's function or those from doublet lattice theory), and responses to random inputs (such as gusts) can all be obtained from an aerodynamic impulse response function. This paper establishes the aerodynamic impulse response function as the most fundamental, and, therefore, the most computationally efficient, aerodynamic function that can be extracted from any given discrete-time, aerodynamic system. The results presented in this paper help to unify the understanding of classical two-dimensional continuous-time theories with modern three-dimensional, discrete-time theories. First, the method is applied to the nonlinear viscous Burger's equation as an example. Next the method is applied to a three-dimensional aeroelastic model using the CAP-TSD (Computational Aeroelasticity Program - Transonic Small Disturbance) code and then to a two-dimensional model using the CFL3D Navier-Stokes code. Comparisons of accuracy and computational cost savings are presented. Because of its mathematical generality, an important attribute of this methodology is that it is applicable to a wide range of nonlinear, discrete-time problems.

Identification of Linear and Nonlinear Aerodynamic Impulse Responses Using Digital Filter Techniques

NASA Technical Reports Server (NTRS)

Silva, Walter A.

1997-01-01

This paper discusses the mathematical existence and the numerically-correct identification of linear and nonlinear aerodynamic impulse response functions. Differences between continuous-time and discrete-time system theories, which permit the identification and efficient use of these functions, will be detailed. Important input/output definitions and the concept of linear and nonlinear systems with memory will also be discussed. It will be shown that indicial (step or steady) responses (such as Wagner's function), forced harmonic responses (such as Tbeodorsen's function or those from doublet lattice theory), and responses to random inputs (such as gusts) can all be obtained from an aerodynamic impulse response function. This paper establishes the aerodynamic impulse response function as the most fundamental, and, therefore, the most computationally efficient, aerodynamic function that can be extracted from any given discrete-time, aerodynamic system. The results presented in this paper help to unify the understanding of classical two-dimensional continuous-time theories with modem three-dimensional, discrete-time theories. First, the method is applied to the nonlinear viscous Burger's equation as an example. Next the method is applied to a three-dimensional aeroelastic model using the CAP-TSD (Computational Aeroelasticity Program - Transonic Small Disturbance) code and then to a two-dimensional model using the CFL3D Navier-Stokes code. Comparisons of accuracy and computational cost savings are presented. Because of its mathematical generality, an important attribute of this methodology is that it is applicable to a wide range of nonlinear, discrete-time problems.

T\\overline{T} -deformations, AdS/CFT and correlation functions

NASA Astrophysics Data System (ADS)

Giribet, Gaston

2018-02-01

A solvable irrelevant deformation of AdS3/CFT2 correspondence leading to a theory with Hagedorn spectrum at high energy has been recently proposed. It consists of a single trace deformation of the boundary theory, which is inspired by the recent work on solvable T\\overline{T} deformations of two-dimensional CFTs. Thought of as a worldsheet σ-model, the interpretation of the deformed theory from the bulk viewpoint is that of string theory on a background that interpolates between AdS3 in the IR and a linear dilaton vacuum of little string theory in the UV. The insertion of the operator that realizes the deformation in the correlation functions produces a logarithmic divergence, leading to the renormalization of the primary operators, which thus acquire an anomalous dimension. We compute this anomalous dimension explicitly, and this provides us with a direct way of determining the spectrum of the theory. We discuss this and other features of the correlation functions in presence of the deformation.

Negotiation of mutualism: rhizobia and legumes

PubMed Central

Akçay, Erol; Roughgarden, Joan

2006-01-01

The evolution and persistence of biological cooperation have been an important puzzle in evolutionary theory. Here, we suggest a new approach based on bargaining theory to tackle the question. We present a mechanistic model for negotiation of benefits between a nitrogen-fixing nodule and a legume plant. To that end, we first derive growth rates for the nodule and plant from metabolic models of each as a function of material fluxes between them. We use these growth rates as pay-off functions in the negotiation process, which is analogous to collective bargaining between a firm and a workers' union. Our model predicts that negotiations lead to the Nash bargaining solution, maximizing the product of players' pay-offs. This work introduces elements of cooperative game theory into the field of mutualistic interactions. In the discussion of the paper, we argue for the benefits of such an approach in studying the question of biological cooperation. PMID:17015340

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

NASA Astrophysics Data System (ADS)

Dittmann, Niklas; Splettstoesser, Janine; Helbig, Nicole

2018-04-01

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

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

PubMed

Dittmann, Niklas; Splettstoesser, Janine; Helbig, Nicole

2018-04-13

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

Research Program for Vibration Control in Structures

NASA Technical Reports Server (NTRS)

Mingori, D. L.; Gibson, J. S.

1986-01-01

Purpose of program to apply control theory to large space structures (LSS's) and design practical compensator for suppressing vibration. Program models LSS as distributed system. Control theory applied to produce compensator described by functional gains and transfer functions. Used for comparison of robustness of low- and high-order compensators that control surface vibrations of realistic wrap-rib antenna. Program written in FORTRAN for batch execution.

Parameterised post-Newtonian expansion in screened regions

NASA Astrophysics Data System (ADS)

McManus, Ryan; Lombriser, Lucas; Peñarrubia, Jorge

2017-12-01

The parameterised post-Newtonian (PPN) formalism has enabled stringent tests of static weak-field gravity in a theory-independent manner. Here we incorporate screening mechanisms of modified gravity theories into the framework by introducing an effective gravitational coupling and defining the PPN parameters as functions of position. To determine these functions we develop a general method for efficiently performing the post-Newtonian expansion in screened regimes. For illustration, we derive all the PPN functions for a cubic galileon and a chameleon model. We also analyse the Shapiro time delay effect for these two models and find no deviations from General Relativity insofar as the signal path and the perturbing mass reside in a screened region of space.

Mechanical analysis of non-uniform bi-directional functionally graded intelligent micro-beams using modified couple stress theory

NASA Astrophysics Data System (ADS)

Bakhshi Khaniki, Hossein; Rajasekaran, Sundaramoorthy

2018-05-01

This study develops a comprehensive investigation on mechanical behavior of non-uniform bi-directional functionally graded beam sensors in the framework of modified couple stress theory. Material variation is modelled through both length and thickness directions using power-law, sigmoid and exponential functions. Moreover, beam is assumed with linear, exponential and parabolic cross-section variation through the length using power-law and sigmoid varying functions. Using these assumptions, a general model for microbeams is presented and formulated by employing Hamilton’s principle. Governing equations are solved using a mixed finite element method with Lagrangian interpolation technique, Gaussian quadrature method and Wilson’s Lagrangian multiplier method. It is shown that by using bi-directional functionally graded materials in nonuniform microbeams, mechanical behavior of such structures could be affected noticeably and scale parameter has a significant effect in changing the rigidity of nonuniform bi-directional functionally graded beams.

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.

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

PubMed

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

2015-12-08

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

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

Thermodynamic limit of random partitions and dispersionless Toda hierarchy

NASA Astrophysics Data System (ADS)

Takasaki, Kanehisa; Nakatsu, Toshio

2012-01-01

We study the thermodynamic limit of random partition models for the instanton sum of 4D and 5D supersymmetric U(1) gauge theories deformed by some physical observables. The physical observables correspond to external potentials in the statistical model. The partition function is reformulated in terms of the density function of Maya diagrams. The thermodynamic limit is governed by a limit shape of Young diagrams associated with dominant terms in the partition function. The limit shape is characterized by a variational problem, which is further converted to a scalar-valued Riemann-Hilbert problem. This Riemann-Hilbert problem is solved with the aid of a complex curve, which may be thought of as the Seiberg-Witten curve of the deformed U(1) gauge theory. This solution of the Riemann-Hilbert problem is identified with a special solution of the dispersionless Toda hierarchy that satisfies a pair of generalized string equations. The generalized string equations for the 5D gauge theory are shown to be related to hidden symmetries of the statistical model. The prepotential and the Seiberg-Witten differential are also considered.

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-Orbit System Identification

NASA Technical Reports Server (NTRS)

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

1987-01-01

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

Autonomy Support, Need Satisfaction, and Motivation for Support among Adults with Intellectual Disability: Testing a Self-Determination Theory Model

ERIC Educational Resources Information Center

Frielink, Noud; Schuengel, Carlo; Embregts, Petri J. C. M.

2018-01-01

The tenets of self-determination theory as applied to support were tested with structural equation modelling for 186 people with ID with a mild to borderline level of functioning. The results showed that (a) perceived autonomy support was positively associated with autonomous motivation and with satisfaction of need for autonomy, relatedness, and…

Multicultural Personality: An Evolving Theory of Optimal Functioning in Culturally Heterogeneous Societies

ERIC Educational Resources Information Center

Ponterotto, Joseph G.

2010-01-01

The present article provides an update of the author's evolving theory of the "multicultural personality" (MP). The MP is conceptualized as a narrow matrix of personality traits or dispositions (characteristic adaptations) that can be subsumed under broad trait models of personality (e.g., Big Five). MP theory posits that its constituent factors…

Cooperative Trust Games

DTIC Science & Technology

2013-01-01

the more widely recognized competitive (non-cooperative) game theory. Cooperative game theory focuses on what groups of self-interested agents can...provides immediate justification for using non-cooperative game theory as the basis for modeling the purely competitive agents. 2.4. Superadditive...the competitive and altruistic contributions of the subset team. Definition: Given a payoff function ( ) in a subset team game , the total marginal

Stepwise Analysis of Differential Item Functioning Based on Multiple-Group Partial Credit Model.

ERIC Educational Resources Information Center

Muraki, Eiji

1999-01-01

Extended an Item Response Theory (IRT) method for detection of differential item functioning to the partial credit model and applied the method to simulated data using a stepwise procedure. Then applied the stepwise DIF analysis based on the multiple-group partial credit model to writing trend data from the National Assessment of Educational…

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

Self-trapping of a light particle in a dense fluid: Application of scaled density-functional theory to the decay of orthopositronium

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

Reese, T.; Miller, B.N.

1990-11-15

The localization of a light particle (e.g., electron, positron, or positronium atom) in a fluid is known as self-trapping. In an earlier paper (B. N. Miller and T. L. Reese, Phys. Rev. A 39, 4735 (1989)) we showed that (1) the density-functional theories (DFT's) of self-trapping could be derived from a mesoscopic model that employs a quantum-mechanical description of the light particle and a classical description of the fluid, and (2) the application of scaling to the simplest variant of DFT results in a universal model for all fluids that obey the principle of corresponding states. In this paper wemore » apply the fully scaled theory to the pickoff annihilation of orthopositronium. Predictions of three different versions of the theory are compared with the experimental measurements of McNutt and Sharma on ethane (J. Chem. Phys. 68, 130 (1978)) and Tuomisaari, Rytsola, and Hautojarvi on argon (Phys. Lett. 112A, 279 (1988)). Best agreement is obtained from a model that incorporates transitions between localized and extended states.« less

One-loop renormalization of Lee-Wick gauge theory

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

Grinstein, Benjamin; O'Connell, Donal

2008-11-15

We examine the renormalization of Lee-Wick gauge theory to one-loop order. We show that only knowledge of the wave function renormalization is necessary to determine the running couplings, anomalous dimensions, and vector boson masses. In particular, the logarithmic running of the Lee-Wick vector boson mass is exactly related to the running of the coupling. In the case of an asymptotically free theory, the vector boson mass runs to infinity in the ultraviolet. Thus, the UV fixed point of the pure gauge theory is an ordinary quantum field theory. We find that the coupling runs more quickly in Lee-Wick gauge theorymore » than in ordinary gauge theory, so the Lee-Wick standard model does not naturally unify at any scale. Finally, we present results on the beta function of more general theories containing dimension six operators which differ from previous results in the literature.« less

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.

Assessing item fit for unidimensional item response theory models using residuals from estimated item response functions.

PubMed

Haberman, Shelby J; Sinharay, Sandip; Chon, Kyong Hee

2013-07-01

Residual analysis (e.g. Hambleton & Swaminathan, Item response theory: principles and applications, Kluwer Academic, Boston, 1985; Hambleton, Swaminathan, & Rogers, Fundamentals of item response theory, Sage, Newbury Park, 1991) is a popular method to assess fit of item response theory (IRT) models. We suggest a form of residual analysis that may be applied to assess item fit for unidimensional IRT models. The residual analysis consists of a comparison of the maximum-likelihood estimate of the item characteristic curve with an alternative ratio estimate of the item characteristic curve. The large sample distribution of the residual is proved to be standardized normal when the IRT model fits the data. We compare the performance of our suggested residual to the standardized residual of Hambleton et al. (Fundamentals of item response theory, Sage, Newbury Park, 1991) in a detailed simulation study. We then calculate our suggested residuals using data from an operational test. The residuals appear to be useful in assessing the item fit for unidimensional IRT models.

Theory of mind in middle childhood and early adolescence: Different from before?

PubMed

Im-Bolter, Nancie; Agostino, Alba; Owens-Jaffray, Keely

2016-09-01

Studies with preschool children have shown that language and executive function are important for theory of mind, but few studies have examined these associations in older children and in an integrative theory-guided manner. The theory of constructive operators was used as a framework to test a model of relations among mental attentional capacity, attentional inhibition, language, executive processes (shifting and updating), and higher order theory of mind in two groups of school-aged children: one in middle childhood (n=226; mean age=8.08years) and the other in early adolescence (n=216; mean age=12.09years). Results revealed a complex model of interrelations between cognitive resources and language in middle childhood that directly and indirectly predicted theory of mind. The model in early adolescence was less complex, however, and highlighted the importance of semantic language and shifting for theory of mind. Our findings suggest not only that contributors to theory of mind change over time but also that they may depend on the maturity level of the theory of mind system being examined. Copyright © 2015 Elsevier Inc. All rights reserved.

Dielectric properties of organic solvents from non-polarizable molecular dynamics simulation with electronic continuum model and density functional theory.

PubMed

Lee, Sanghun; Park, Sung Soo

2011-11-03

Dielectric constants of electrolytic organic solvents are calculated employing nonpolarizable Molecular Dynamics simulation with Electronic Continuum (MDEC) model and Density Functional Theory. The molecular polarizabilities are obtained by the B3LYP/6-311++G(d,p) level of theory to estimate high-frequency refractive indices while the densities and dipole moment fluctuations are computed using nonpolarizable MD simulations. The dielectric constants reproduced from these procedures are evaluated to provide a reliable approach for estimating the experimental data. An additional feature, two representative solvents which have similar molecular weights but are different dielectric properties, i.e., ethyl methyl carbonate and propylene carbonate, are compared using MD simulations and the distinctly different dielectric behaviors are observed at short times as well as at long times.

Descriptions of carbon isotopes within the energy density functional theory

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

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

2014-10-24

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

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.

ODE/IM correspondence and the Argyres-Douglas theory

NASA Astrophysics Data System (ADS)

Ito, Katsushi; Shu, Hongfei

2017-08-01

We study the quantum spectral curve of the Argyres-Douglas theories in the Nekrasov-Sahashvili limit of the Omega-background. Using the ODE/IM correspondence we investigate the quantum integrable model corresponding to the quantum spectral curve. We show that the models for the A 2 N -type theories are non-unitary coset models ( A 1)1 × ( A 1) L /( A 1) L+1 at the fractional level L=2/2N+1-2 , which appear in the study of the 4d/2d correspondence of N = 2 superconformal field theories. Based on the WKB analysis, we clarify the relation between the Y-functions and the quantum periods and study the exact Bohr-Sommerfeld quantization condition for the quantum periods. We also discuss the quantum spectral curves for the D and E type theories.

Numerical Optimization of Density Functional Tight Binding Models: Application to Molecules Containing Carbon, Hydrogen, Nitrogen, and Oxygen

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

Krishnapriyan, A.; Yang, P.; Niklasson, A. M. N.

New parametrizations for semiempirical density functional tight binding (DFTB) theory have been developed by the numerical optimization of adjustable parameters to minimize errors in the atomization energy and interatomic forces with respect to ab initio calculated data. Initial guesses for the radial dependences of the Slater- Koster bond integrals and overlap integrals were obtained from minimum basis density functional theory calculations. The radial dependences of the pair potentials and the bond and overlap integrals were represented by simple analytic functions. The adjustable parameters in these functions were optimized by simulated annealing and steepest descent algorithms to minimize the value ofmore » an objective function that quantifies the error between the DFTB model and ab initio calculated data. The accuracy and transferability of the resulting DFTB models for the C, H, N, and O system were assessed by comparing the predicted atomization energies and equilibrium molecular geometries of small molecules that were not included in the training data from DFTB to ab initio data. The DFTB models provide accurate predictions of the properties of hydrocarbons and more complex molecules containing C, H, N, and O.« less

Numerical Optimization of Density Functional Tight Binding Models: Application to Molecules Containing Carbon, Hydrogen, Nitrogen, and Oxygen

DOE PAGES

Krishnapriyan, A.; Yang, P.; Niklasson, A. M. N.; ...

2017-10-17

New parametrizations for semiempirical density functional tight binding (DFTB) theory have been developed by the numerical optimization of adjustable parameters to minimize errors in the atomization energy and interatomic forces with respect to ab initio calculated data. Initial guesses for the radial dependences of the Slater- Koster bond integrals and overlap integrals were obtained from minimum basis density functional theory calculations. The radial dependences of the pair potentials and the bond and overlap integrals were represented by simple analytic functions. The adjustable parameters in these functions were optimized by simulated annealing and steepest descent algorithms to minimize the value ofmore » an objective function that quantifies the error between the DFTB model and ab initio calculated data. The accuracy and transferability of the resulting DFTB models for the C, H, N, and O system were assessed by comparing the predicted atomization energies and equilibrium molecular geometries of small molecules that were not included in the training data from DFTB to ab initio data. The DFTB models provide accurate predictions of the properties of hydrocarbons and more complex molecules containing C, H, N, and O.« less

Analysis of the variability in ground-motion synthesis and inversion

USGS Publications Warehouse

Spudich, Paul A.; Cirella, Antonella; Scognamiglio, Laura; Tinti, Elisa

2017-12-07

In almost all past inversions of large-earthquake ground motions for rupture behavior, the goal of the inversion is to find the “best fitting” rupture model that predicts ground motions which optimize some function of the difference between predicted and observed ground motions. This type of inversion was pioneered in the linear-inverse sense by Olson and Apsel (1982), who minimized the square of the difference between observed and simulated motions (“least squares”) while simultaneously minimizing the rupture-model norm (by setting the null-space component of the rupture model to zero), and has been extended in many ways, one of which is the use of nonlinear inversion schemes such as simulated annealing algorithms that optimize some other misfit function. For example, the simulated annealing algorithm of Piatanesi and others (2007) finds the rupture model that minimizes a “cost” function which combines a least-squares and a waveform-correlation measure of misfit.All such inversions that look for a unique “best” model have at least three problems. (1) They have removed the null-space component of the rupture model—that is, an infinite family of rupture models that all fit the data equally well have been narrowed down to a single model. Some property of interest in the rupture model might have been discarded in this winnowing process. (2) Smoothing constraints are commonly used to yield a unique “best” model, in which case spatially rough rupture models will have been discarded, even if they provide a good fit to the data. (3) No estimate of confidence in the resulting rupture models can be given because the effects of unknown errors in the Green’s functions (“theory errors”) have not been assessed. In inversion for rupture behavior, these theory errors are generally larger than the data errors caused by ground noise and instrumental limitations, and so overfitting of the data is probably ubiquitous for such inversions.Recently, attention has turned to the inclusion of theory errors in the inversion process. Yagi and Fukahata (2011) made an important contribution by presenting a method to estimate the uncertainties in predicted large-earthquake ground motions due to uncertainties in the Green’s functions. Here we derive their result and compare it with the results of other recent studies that look at theory errors in a Bayesian inversion context particularly those by Bodin and others (2012), Duputel and others (2012), Dettmer and others (2014), and Minson and others (2014).Notably, in all these studies, the estimates of theory error were obtained from theoretical considerations alone; none of the investigators actually measured Green’s function errors. Large earthquakes typically have aftershocks, which, if their rupture surfaces are physically small enough, can be considered point evaluations of the real Green’s functions of the Earth. Here we simulate smallaftershock ground motions with (erroneous) theoretical Green’s functions. Taking differences between aftershock ground motions and simulated motions to be the “theory error,” we derive a statistical model of the sources of discrepancies between the theoretical and real Green’s functions. We use this model with an extended frequency-domain version of the time-domain theory of Yagi and Fukahata (2011) to determine the expected variance 2 τ caused by Green’s function error in ground motions from a larger (nonpoint) earthquake that we seek to model.We also differ from the above-mentioned Bayesian inversions in our handling of the nonuniqueness problem of seismic inversion. We follow the philosophy of Segall and Du (1993), who, instead of looking for a best-fitting model, looked for slip models that answered specific questions about the earthquakes they studied. In their Bayesian inversions, they inductively derived a posterior probability-density function (PDF) for every model parameter. We instead seek to find two extremal rupture models whose ground motions fit the data within the error bounds given by 2 τ , as quantified by using a chi-squared test described below. So, we can ask questions such as, “What are the rupture models with the highest and lowest average rupture speed consistent with the theory errors?” Having found those models, we can then say with confidence that the true rupture speed is somewhere between those values. Although the Bayesian approach gives a complete solution to the inverse problem, it is computationally demanding: Minson and others (2014) needed 1010 forward kinematic simulations to derive their posterior probability distribution. In our approach, only about107 simulations are needed. Moreover, in practical application, only a small set of rupture models may be needed to answer the relevant questions—for example, determining the maximum likelihood solution (achievable through standard inversion techniques) and the two rupture models bounding some property of interest.The specific property that we wish to investigate is the correlation between various rupturemodel parameters, such as peak slip velocity and rupture velocity, in models of real earthquakes. In some simulations of ground motions for hypothetical large earthquakes, such as those by Aagaard and others (2010) and the Southern California Earthquake Center Broadband Simulation Platform (Graves and Pitarka, 2015), rupture speed is assumed to correlate locally with peak slip, although there is evidence that rupture speed should correlate better with peak slip speed, owing to its dependence on local stress drop. We may be able to determine ways to modify Piatanesi and others’s (2007) inversion’s “cost” function to find rupture models with either high or low degrees of correlation between pairs of rupture parameters. We propose a cost function designed to find these two extremal models.

A critical assessment of theories/models used in health communication for HIV/AIDS.

PubMed

Airhihenbuwa, C O; Obregon, R

2000-01-01

Most theories and models used to develop human immunodeficiency virus (HIV)/acquired immune deficiency syndrome (AIDS) communication are based on social psychology that emphasizes individualism. Researchers including communication and health scholars are now questioning the presumed global relevance of these models and thus the need to develop innovative theories and models that take into account regional contexts. In this paper, we discuss the commonly used theories and models in HIV/AIDS communication. Furthermore, we argue that the flaws in the application of the commonly used "classical" models in health communication are because of contextual differences in locations where these models are applied. That is to say that these theories and models are being applied in contexts for which they were not designed. For example, the differences in health behaviors are often the function of culture. Therefore, culture should be viewed for its strength and not always as a barrier. The metaphorical coupling of "culture" and "barrier" needs to be exposed, deconstructed, and reconstructed so that new, positive, cultural linkages can be forged. The HIV/AIDS pandemic has served as a flashpoint to either highlight the importance or deny the relevance of theories and models while at the same time addressing the importance of culture in the development and implementation of communication programs.

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

Atomic density functional and diagram of structures in the phase field crystal model

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

Ankudinov, V. E., E-mail: vladimir@ankudinov.org; Galenko, P. K.; Kropotin, N. V.

2016-02-15

The phase field crystal model provides a continual description of the atomic density over the diffusion time of reactions. We consider a homogeneous structure (liquid) and a perfect periodic crystal, which are constructed from the one-mode approximation of the phase field crystal model. A diagram of 2D structures is constructed from the analytic solutions of the model using atomic density functionals. The diagram predicts equilibrium atomic configurations for transitions from the metastable state and includes the domains of existence of homogeneous, triangular, and striped structures corresponding to a liquid, a body-centered cubic crystal, and a longitudinal cross section of cylindricalmore » tubes. The method developed here is employed for constructing the diagram for the homogeneous liquid phase and the body-centered iron lattice. The expression for the free energy is derived analytically from density functional theory. The specific features of approximating the phase field crystal model are compared with the approximations and conclusions of the weak crystallization and 2D melting theories.« less

The Green's functions for peridynamic non-local diffusion.

PubMed

Wang, L J; Xu, J F; Wang, J X

2016-09-01

In this work, we develop the Green's function method for the solution of the peridynamic non-local diffusion model in which the spatial gradient of the generalized potential in the classical theory is replaced by an integral of a generalized response function in a horizon. We first show that the general solutions of the peridynamic non-local diffusion model can be expressed as functionals of the corresponding Green's functions for point sources, along with volume constraints for non-local diffusion. Then, we obtain the Green's functions by the Fourier transform method for unsteady and steady diffusions in infinite domains. We also demonstrate that the peridynamic non-local solutions converge to the classical differential solutions when the non-local length approaches zero. Finally, the peridynamic analytical solutions are applied to an infinite plate heated by a Gauss source, and the predicted variations of temperature are compared with the classical local solutions. The peridynamic non-local diffusion model predicts a lower rate of variation of the field quantities than that of the classical theory, which is consistent with experimental observations. The developed method is applicable to general diffusion-type problems.

Investigation of the Relationship between Undercooling and Solidification Velocity

NASA Technical Reports Server (NTRS)

Bayuzick, Robert J.; Hofmeister, William H.

2004-01-01

This work was aimed at reconciling the differences between experimental measurements of the theoretical predictions of the solidification velocity as a function of undercooling. The theory proposed by Boettinger, Coriell and Trivedi (the BCT theory) has been one of the most widely used models for describing the nature of the solidification of undercooled metals and alloys. However, for undercoolings greater than about 5% of the absolute melting temperature, there is considerable discrepancy between theory and experiment. At these large undercoolings, experimental results exhibit a much lessened dependency of solidification velocity on undercooling than is predicted by theory. Furthermore, unpredicted plateaus in the solidification velocity as a function of undercooling are observed.

Emergent geometric description for a topological phase transition in the Kitaev superconductor model

NASA Astrophysics Data System (ADS)

Kim, Ki-Seok; Park, Miok; Cho, Jaeyoon; Park, Chanyong

2017-10-01

Resorting to Wilsonian renormalization group (RG) transformations, we propose an emergent geometric description for a topological phase transition in the Kitaev superconductor model. An effective field theory consists of an emergent bulk action with an extra dimension, an ultraviolet (UV) boundary condition for an initial value of a coupling function, and an infrared (IR) effective action with a fully renormalized coupling function. The bulk action describes the evolution of the coupling function along the direction of the extra dimension, where the extra dimension is identified with an RG scale and the resulting equation of motion is nothing but a β function. In particular, the IR effective field theory turns out to be consistent with a Callan-Symanzik equation which takes into account both the bulk and IR boundary contributions. This derived Callan-Symanzik equation gives rise to a metric structure. Based on this emergent metric tensor, we uncover the equivalence of the entanglement entropy between the emergent geometric description and the quantum field theory in the vicinity of the quantum critical point.

On the Complexity of Item Response Theory Models.

PubMed

Bonifay, Wes; Cai, Li

2017-01-01

Complexity in item response theory (IRT) has traditionally been quantified by simply counting the number of freely estimated parameters in the model. However, complexity is also contingent upon the functional form of the model. We examined four popular IRT models-exploratory factor analytic, bifactor, DINA, and DINO-with different functional forms but the same number of free parameters. In comparison, a simpler (unidimensional 3PL) model was specified such that it had 1 more parameter than the previous models. All models were then evaluated according to the minimum description length principle. Specifically, each model was fit to 1,000 data sets that were randomly and uniformly sampled from the complete data space and then assessed using global and item-level fit and diagnostic measures. The findings revealed that the factor analytic and bifactor models possess a strong tendency to fit any possible data. The unidimensional 3PL model displayed minimal fitting propensity, despite the fact that it included an additional free parameter. The DINA and DINO models did not demonstrate a proclivity to fit any possible data, but they did fit well to distinct data patterns. Applied researchers and psychometricians should therefore consider functional form-and not goodness-of-fit alone-when selecting an IRT model.

Combinatorial quantization of the Hamiltonian Chern-Simons theory II

NASA Astrophysics Data System (ADS)

Alekseev, Anton Yu.; Grosse, Harald; Schomerus, Volker

1996-01-01

This paper further develops the combinatorial approach to quantization of the Hamiltonian Chern Simons theory advertised in [1]. Using the theory of quantum Wilson lines, we show how the Verlinde algebra appears within the context of quantum group gauge theory. This allows to discuss flatness of quantum connections so that we can give a mathematically rigorous definition of the algebra of observables A CS of the Chern Simons model. It is a *-algebra of “functions on the quantum moduli space of flat connections” and comes equipped with a positive functional ω (“integration”). We prove that this data does not depend on the particular choices which have been made in the construction. Following ideas of Fock and Rosly [2], the algebra A CS provides a deformation quantization of the algebra of functions on the moduli space along the natural Poisson bracket induced by the Chern Simons action. We evaluate a volume of the quantized moduli space and prove that it coincides with the Verlinde number. This answer is also interpreted as a partition partition function of the lattice Yang-Mills theory corresponding to a quantum gauge group.

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

PubMed

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

2012-02-02

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

Radiative transfer modelling inside thermal protection system using hybrid homogenization method for a backward Monte Carlo method coupled with Mie theory

NASA Astrophysics Data System (ADS)

Le Foll, S.; André, F.; Delmas, A.; Bouilly, J. M.; Aspa, Y.

2012-06-01

A backward Monte Carlo method for modelling the spectral directional emittance of fibrous media has been developed. It uses Mie theory to calculate the radiative properties of single fibres, modelled as infinite cylinders, and the complex refractive index is computed by a Drude-Lorenz model for the dielectric function. The absorption and scattering coefficient are homogenised over several fibres, but the scattering phase function of a single one is used to determine the scattering direction of energy inside the medium. Sensitivity analysis based on several Monte Carlo results has been performed to estimate coefficients for a Multi-Linear Model (MLM) specifically developed for inverse analysis of experimental data. This model concurs with the Monte Carlo method and is highly computationally efficient. In contrast, the surface emissivity model, which assumes an opaque medium, shows poor agreement with the reference Monte Carlo calculations.

Aspects of the RVB Luttinger Liquid Theory of the High Temperature Superconductivity

NASA Astrophysics Data System (ADS)

Ren, Yong

1992-01-01

This thesis describes work on a large-U Hubbard model theory for high temperature superconductors. After an introduction to the Hubbard model and the normal state properties of the high T_{rm c} superconductors, we briefly examine the definition of the Fermi liquid and its breakdown. Then we explain why the 1D Hubbard model is the best starting point to approach our problem. In one dimension, the exact Lieb-Wu solution is available. We discuss the Lieb-Wu solution, and calculate various asymptotic correlation functions in the ground state. This clarifies the nature of the ground state which has not been known before. Instead of simply getting the exponents of the correlation functions from the Bethe Ansatz integral equations, we establish the connection between phase shifts at different Fermi points and the asymptotic correlation functions. We believe that this connection contains the most important physics and it can be readily generalized into higher dimensions. We then discuss bosonization in two dimensions and define the 2D RVB-Luttinger liquid theory, proposing that the ground state of the 2D Hubbard model belongs to a different fixed point than the Landau Fermi liquid-Luttinger liquid. Finally we apply the understanding of the 1D result to explain the normal state properties of the high T_ {c} superconductors, putting emphasis on how the non-Fermi liquid correlation functions explain the "anomalous" experimental results. In the Appendix, several issues related to the 1D and 2D Hubbard model are discussed.

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

PubMed

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

2013-01-01

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

Epigenetic game theory and its application in plants. Comment on: ;Epigenetic game theory: How to compute the epigenetic control of maternal-to-zygotic transition; by Qian Wang et al.

NASA Astrophysics Data System (ADS)

Zhang, Yuan-Ming; Zhang, Yinghao; Guo, Mingyue

2017-03-01

Wang's et al. article [1] is the first to integrate game theory (especially evolutionary game theory) with epigenetic modification of zygotic genomes. They described and assessed a modeling framework based on evolutionary game theory to quantify, how sperms and oocytes interact through epigenetic processes, to determine embryo development. They also studied the internal mechanisms for normal embryo development: 1) evolutionary interactions between DNA methylation of the paternal and maternal genomes, and 2) the application of game theory to formulate and quantify how different genes compete or cooperate to regulate embryogenesis through methylation. Although it is not very comprehensive and profound regarding game theory modeling, this article bridges the gap between evolutionary game theory and the epigenetic control of embryo development by powerful ordinary differential equations (ODEs). The epiGame framework includes four aspects: 1) characterizing how epigenetic game theory works by the strategy matrix, in which the pattern and relative magnitude of the methylation effects on embryogenesis, are described by the cooperation and competition mechanisms, 2) quantifying the game that the direction and degree of P-M interactions over embryo development can be explained by the sign and magnitude of interaction parameters in model (2), 3) modeling epigenetic interactions within the morula, especially for two coupled nonlinear ODEs, with explicit functions in model (4), which provide a good fit to the observed data for the two sexes (adjusted R2 = 0.956), and 4) revealing multifactorial interactions in embryogenesis from the coupled ODEs in model (2) to triplet ODEs in model (6). Clearly, this article extends game theory from evolutionary game theory to epigenetic game theory.

Intersecting surface defects and instanton partition functions

DOE PAGES

Pan, Yiwen; Peelaers, Wolfger

2017-07-14

We analyze intersecting surface defects inserted in interacting four-dimensional N = 2 supersymmetric quantum field theories. We employ the realization of a class of such systems as the infrared xed points of renormalization group flows from larger theories, triggered by perturbed Seiberg-Witten monopole-like con gurations, to compute their partition functions. These results are cast into the form of a partition function of 4d/2d/0d coupled systems. In conclusion, our computations provide concrete expressions for the instanton partition function in the presence of intersecting defects and we study the corresponding ADHM model.

Intersecting surface defects and instanton partition functions

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

Pan, Yiwen; Peelaers, Wolfger

We analyze intersecting surface defects inserted in interacting four-dimensional N = 2 supersymmetric quantum field theories. We employ the realization of a class of such systems as the infrared xed points of renormalization group flows from larger theories, triggered by perturbed Seiberg-Witten monopole-like con gurations, to compute their partition functions. These results are cast into the form of a partition function of 4d/2d/0d coupled systems. In conclusion, our computations provide concrete expressions for the instanton partition function in the presence of intersecting defects and we study the corresponding ADHM model.

Wave functions of symmetry-protected topological phases from conformal field theories

NASA Astrophysics Data System (ADS)

Scaffidi, Thomas; Ringel, Zohar

2016-03-01

We propose a method for analyzing two-dimensional symmetry-protected topological (SPT) wave functions using a correspondence with conformal field theories (CFTs) and integrable lattice models. This method generalizes the CFT approach for the fractional quantum Hall effect wherein the wave-function amplitude is written as a many-operator correlator in the CFT. Adopting a bottom-up approach, we start from various known microscopic wave functions of SPTs with discrete symmetries and show how the CFT description emerges at large scale, thereby revealing a deep connection between group cocycles and critical, sometimes integrable, models. We show that the CFT describing the bulk wave function is often also the one describing the entanglement spectrum, but not always. Using a plasma analogy, we also prove the existence of hidden quasi-long-range order for a large class of SPTs. Finally, we show how response to symmetry fluxes is easily described in terms of the CFT.

Monotone Boolean approximation

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

Hulme, B.L.

1982-12-01

This report presents a theory of approximation of arbitrary Boolean functions by simpler, monotone functions. Monotone increasing functions can be expressed without the use of complements. Nonconstant monotone increasing functions are important in their own right since they model a special class of systems known as coherent systems. It is shown here that when Boolean expressions for noncoherent systems become too large to treat exactly, then monotone approximations are easily defined. The algorithms proposed here not only provide simpler formulas but also produce best possible upper and lower monotone bounds for any Boolean function. This theory has practical application formore » the analysis of noncoherent fault trees and event tree sequences.« less

Parameterized post-Newtonian cosmology

NASA Astrophysics Data System (ADS)

Sanghai, Viraj A. A.; Clifton, Timothy

2017-03-01

Einstein’s theory of gravity has been extensively tested on solar system scales, and for isolated astrophysical systems, using the perturbative framework known as the parameterized post-Newtonian (PPN) formalism. This framework is designed for use in the weak-field and slow-motion limit of gravity, and can be used to constrain a large class of metric theories of gravity with data collected from the aforementioned systems. Given the potential of future surveys to probe cosmological scales to high precision, it is a topic of much contemporary interest to construct a similar framework to link Einstein’s theory of gravity and its alternatives to observations on cosmological scales. Our approach to this problem is to adapt and extend the existing PPN formalism for use in cosmology. We derive a set of equations that use the same parameters to consistently model both weak fields and cosmology. This allows us to parameterize a large class of modified theories of gravity and dark energy models on cosmological scales, using just four functions of time. These four functions can be directly linked to the background expansion of the universe, first-order cosmological perturbations, and the weak-field limit of the theory. They also reduce to the standard PPN parameters on solar system scales. We illustrate how dark energy models and scalar-tensor and vector-tensor theories of gravity fit into this framework, which we refer to as ‘parameterized post-Newtonian cosmology’ (PPNC).

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.

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.

Functional renormalization group analysis of tensorial group field theories on Rd

NASA Astrophysics Data System (ADS)

Geloun, Joseph Ben; Martini, Riccardo; Oriti, Daniele

2016-07-01

Rank-d tensorial group field theories are quantum field theories (QFTs) defined on a group manifold G×d , which represent a nonlocal generalization of standard QFT and a candidate formalism for quantum gravity, since, when endowed with appropriate data, they can be interpreted as defining a field theoretic description of the fundamental building blocks of quantum spacetime. Their renormalization analysis is crucial both for establishing their consistency as quantum field theories and for studying the emergence of continuum spacetime and geometry from them. In this paper, we study the renormalization group flow of two simple classes of tensorial group field theories (TGFTs), defined for the group G =R for arbitrary rank, both without and with gauge invariance conditions, by means of functional renormalization group techniques. The issue of IR divergences is tackled by the definition of a proper thermodynamic limit for TGFTs. We map the phase diagram of such models, in a simple truncation, and identify both UV and IR fixed points of the RG flow. Encouragingly, for all the models we study, we find evidence for the existence of a phase transition of condensation type.

Slowly rotating homogeneous masses revisited

NASA Astrophysics Data System (ADS)

Reina, Borja

2016-02-01

Hartle's model for slowly rotating stars has been extensively used to compute equilibrium configurations of slowly rotating stars to second order in perturbation theory in general relativity, given a barotropic equation of state. A recent study based on the modern theory of perturbed matchings concludes that the functions in the (first and second order) perturbation tensors can always be taken as continuous at the surface of the star, except for the second-order function m0. This function presents a jump at the surface of the star proportional to the discontinuity of the energy density there. This concerns only a particular outcome of the model: the change in mass δM. In this paper, the amended change in mass is calculated for the case of constant density stars.

Global exponential stability of bidirectional associative memory neural networks with distributed delays

NASA Astrophysics Data System (ADS)

Song, Qiankun; Cao, Jinde

2007-05-01

A bidirectional associative memory neural network model with distributed delays is considered. By constructing a new Lyapunov functional, employing the homeomorphism theory, M-matrix theory and the inequality (a[greater-or-equal, slanted]0,bk[greater-or-equal, slanted]0,qk>0 with , and r>1), a sufficient condition is obtained to ensure the existence, uniqueness and global exponential stability of the equilibrium point for the model. Moreover, the exponential converging velocity index is estimated, which depends on the delay kernel functions and the system parameters. The results generalize and improve the earlier publications, and remove the usual assumption that the activation functions are bounded . Two numerical examples are given to show the effectiveness of the obtained results.

Supersymmetric dS/CFT

NASA Astrophysics Data System (ADS)

Hertog, Thomas; Tartaglino-Mazzucchelli, Gabriele; Van Riet, Thomas; Venken, Gerben

2018-02-01

We put forward new explicit realisations of dS/CFT that relate N = 2 supersymmetric Euclidean vector models with reversed spin-statistics in three dimensions to specific supersymmetric Vasiliev theories in four-dimensional de Sitter space. The partition function of the free supersymmetric vector model deformed by a range of low spin deformations that preserve supersymmetry appears to specify a well-defined wave function with asymptotic de Sitter boundary conditions in the bulk. In particular we find the wave function is globally peaked at undeformed de Sitter space, with a low amplitude for strong deformations. This suggests that supersymmetric de Sitter space is stable in higher-spin gravity and in particular free from ghosts. We speculate this is a limiting case of the de Sitter realizations in exotic string theories.

Application of the Refined Zigzag Theory to the Modeling of Delaminations in Laminated Composites

NASA Technical Reports Server (NTRS)

Groh, Rainer M. J.; Weaver, Paul M.; Tessler, Alexander

2015-01-01

The Refined Zigzag Theory is applied to the modeling of delaminations in laminated composites. The commonly used cohesive zone approach is adapted for use within a continuum mechanics model, and then used to predict the onset and propagation of delamination in five cross-ply composite beams. The resin-rich area between individual composite plies is modeled explicitly using thin, discrete layers with isotropic material properties. A damage model is applied to these resin-rich layers to enable tracking of delamination propagation. The displacement jump across the damaged interfacial resin layer is captured using the zigzag function of the Refined Zigzag Theory. The overall model predicts the initiation of delamination to within 8% compared to experimental results and the load drop after propagation is represented accurately.

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.

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

DOE PAGES

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

2015-10-30

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

Revealing Long-Range Interconnected Hubs in Human Chromatin Interaction Data Using Graph Theory

NASA Astrophysics Data System (ADS)

Boulos, R. E.; Arneodo, A.; Jensen, P.; Audit, B.

2013-09-01

We use graph theory to analyze chromatin interaction (Hi-C) data in the human genome. We show that a key functional feature of the genome—“master” replication origins—corresponds to DNA loci of maximal network centrality. These loci form a set of interconnected hubs both within chromosomes and between different chromosomes. Our results open the way to a fruitful use of graph theory concepts to decipher DNA structural organization in relation to genome functions such as replication and transcription. This quantitative information should prove useful to discriminate between possible polymer models of nuclear organization.

Dynamic field theory and executive functions: lending explanation to current theories of development.

PubMed

Morton, J Bruce

2014-06-01

Buss and Spencer's monograph is an impressive achievement that is sure to have a lasting impact on the field of child development. The dynamic field theory (DFT) model that forms the heart of this contribution is ambitious in scope, detailed in its implementation, and rigorously tested against data, old and new. As such, the ideas contained in this fine document represent a qualitative advance in our understanding of young children's behavior, and lay a foundation for future research into the developmental origins of executive functioning. © 2014 The Society for Research in Child Development, Inc.

A unified phase-field theory for the mechanics of damage and quasi-brittle failure

NASA Astrophysics Data System (ADS)

Wu, Jian-Ying

2017-06-01

Being one of the most promising candidates for the modeling of localized failure in solids, so far the phase-field method has been applied only to brittle fracture with very few exceptions. In this work, a unified phase-field theory for the mechanics of damage and quasi-brittle failure is proposed within the framework of thermodynamics. Specifically, the crack phase-field and its gradient are introduced to regularize the sharp crack topology in a purely geometric context. The energy dissipation functional due to crack evolution and the stored energy functional of the bulk are characterized by a crack geometric function of polynomial type and an energetic degradation function of rational type, respectively. Standard arguments of thermodynamics then yield the macroscopic balance equation coupled with an extra evolution law of gradient type for the crack phase-field, governed by the aforesaid constitutive functions. The classical phase-field models for brittle fracture are recovered as particular examples. More importantly, the constitutive functions optimal for quasi-brittle failure are determined such that the proposed phase-field theory converges to a cohesive zone model for a vanishing length scale. Those general softening laws frequently adopted for quasi-brittle failure, e.g., linear, exponential, hyperbolic and Cornelissen et al. (1986) ones, etc., can be reproduced or fit with high precision. Except for the internal length scale, all the other model parameters can be determined from standard material properties (i.e., Young's modulus, failure strength, fracture energy and the target softening law). Some representative numerical examples are presented for the validation. It is found that both the internal length scale and the mesh size have little influences on the overall global responses, so long as the former can be well resolved by sufficiently fine mesh. In particular, for the benchmark tests of concrete the numerical results of load versus displacement curve and crack paths both agree well with the experimental data, showing validity of the proposed phase-field theory for the modeling of damage and quasi-brittle failure in solids.

Alternative probability theories for cognitive psychology.

PubMed

Narens, Louis

2014-01-01

Various proposals for generalizing event spaces for probability functions have been put forth in the mathematical, scientific, and philosophic literatures. In cognitive psychology such generalizations are used for explaining puzzling results in decision theory and for modeling the influence of context effects. This commentary discusses proposals for generalizing probability theory to event spaces that are not necessarily boolean algebras. Two prominent examples are quantum probability theory, which is based on the set of closed subspaces of a Hilbert space, and topological probability theory, which is based on the set of open sets of a topology. Both have been applied to a variety of cognitive situations. This commentary focuses on how event space properties can influence probability concepts and impact cognitive modeling. Copyright © 2013 Cognitive Science Society, Inc.

Childhood adversity and social functioning in psychosis: Exploring clinical and cognitive mediators.

PubMed

Palmier-Claus, Jasper; Berry, Katherine; Darrell-Berry, Hannah; Emsley, Richard; Parker, Sophie; Drake, Richard; Bucci, Sandra

2016-04-30

Childhood adversity may increase risk of impaired social functioning across the continuum of psychosis. However, the pathways by which adversity dictates functional outcome remain underexplored. This study investigated the association between childhood adversity and social functioning, and the clinical and cognitive mediators of this relationship. Fifty-four clinical (20 chronic, 20 first episode, 14 at ultra-high risk) and 120 non-clinical participants completed standardised questionnaires, semi-structured interviews and tests of theory of mind ability. The authors used multiple group structural equation modelling to fit mediation models allowing for differential relationships between the clinical and non-clinical samples. When examining each pathway separately, depression, paranoia and anxious attachment mediated the effect of childhood adversity on social functioning. In a combined model, depression was the only significant mediating variable with greater adversity predicting lower mood across groups. Childhood adversity did not significantly predict theory of mind ability in any of the models. This is the first study to indicate that childhood adversity acts on social functioning by increasing levels of depression, suggesting a common mechanism across the spectrum of psychosis. Clinical interventions should target low mood in order to improve social functioning at all stages of psychotic disorder. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

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.

Disrupted cortical connectivity theory as an explanatory model for autism spectrum disorders.

PubMed

Kana, Rajesh K; Libero, Lauren E; Moore, Marie S

2011-12-01

Recent findings of neurological functioning in autism spectrum disorder (ASD) point to altered brain connectivity as a key feature of its pathophysiology. The cortical underconnectivity theory of ASD (Just et al., 2004) provides an integrated framework for addressing these new findings. This theory suggests that weaker functional connections among brain areas in those with ASD hamper their ability to accomplish complex cognitive and social tasks successfully. We will discuss this theory, but will modify the term underconnectivity to 'disrupted cortical connectivity' to capture patterns of both under- and over-connectivity in the brain. In this paper, we will review the existing literature on ASD to marshal supporting evidence for hypotheses formulated on the disrupted cortical connectivity theory. These hypotheses are: 1) underconnectivity in ASD is manifested mainly in long-distance cortical as well as subcortical connections rather than in short-distance cortical connections; 2) underconnectivity in ASD is manifested only in complex cognitive and social functions and not in low-level sensory and perceptual tasks; 3) functional underconnectivity in ASD may be the result of underlying anatomical abnormalities, such as problems in the integrity of white matter; 4) the ASD brain adapts to underconnectivity through compensatory strategies such as overconnectivity mainly in frontal and in posterior brain areas. This may be manifested as deficits in tasks that require frontal-parietal integration. While overconnectivity can be tested by examining the cortical minicolumn organization, long-distance underconnectivity can be tested by cognitively demanding tasks; and 5) functional underconnectivity in brain areas in ASD will be seen not only during complex tasks but also during task-free resting states. We will also discuss some empirical predictions that can be tested in future studies, such as: 1) how disrupted connectivity relates to cognitive impairments in skills such as Theory-of-Mind, cognitive flexibility, and information processing; and 2) how connection abnormalities relate to, and may determine, behavioral symptoms hallmarked by the triad of Impairments in ASD. Furthermore, we will relate the disrupted cortical connectivity model to existing cognitive and neural models of ASD. Published by Elsevier B.V.

Disrupted cortical connectivity theory as an explanatory model for autism spectrum disorders

NASA Astrophysics Data System (ADS)

Kana, Rajesh K.; Libero, Lauren E.; Moore, Marie S.

2011-12-01

Recent findings of neurological functioning in autism spectrum disorder (ASD) point to altered brain connectivity as a key feature of its pathophysiology. The cortical underconnectivity theory of ASD (Just et al., 2004) provides an integrated framework for addressing these new findings. This theory suggests that weaker functional connections among brain areas in those with ASD hamper their ability to accomplish complex cognitive and social tasks successfully. We will discuss this theory, but will modify the term underconnectivity to ‘disrupted cortical connectivity’ to capture patterns of both under- and over-connectivity in the brain. In this paper, we will review the existing literature on ASD to marshal supporting evidence for hypotheses formulated on the disrupted cortical connectivity theory. These hypotheses are: 1) underconnectivity in ASD is manifested mainly in long-distance cortical as well as subcortical connections rather than in short-distance cortical connections; 2) underconnectivity in ASD is manifested only in complex cognitive and social functions and not in low-level sensory and perceptual tasks; 3) functional underconnectivity in ASD may be the result of underlying anatomical abnormalities, such as problems in the integrity of white matter; 4) the ASD brain adapts to underconnectivity through compensatory strategies such as overconnectivity mainly in frontal and in posterior brain areas. This may be manifested as deficits in tasks that require frontal-parietal integration. While overconnectivity can be tested by examining the cortical minicolumn organization, long-distance underconnectivity can be tested by cognitively demanding tasks; and 5) functional underconnectivity in brain areas in ASD will be seen not only during complex tasks but also during task-free resting states. We will also discuss some empirical predictions that can be tested in future studies, such as: 1) how disrupted connectivity relates to cognitive impairments in skills such as Theory-of-Mind, cognitive flexibility, and information processing; and 2) how connection abnormalities relate to, and may determine, behavioral symptoms hallmarked by the triad of Impairments in ASD. Furthermore, we will relate the disrupted cortical connectivity model to existing cognitive and neural models of ASD.

Structure of spherical electric double layers with fully asymmetric electrolytes: a systematic study by Monte Carlo simulations and density functional theory.

PubMed

Patra, Chandra N

2014-11-14

A systematic investigation of the spherical electric double layers with the electrolytes having size as well as charge asymmetry is carried out using density functional theory and Monte Carlo simulations. The system is considered within the primitive model, where the macroion is a structureless hard spherical colloid, the small ions as charged hard spheres of different size, and the solvent is represented as a dielectric continuum. The present theory approximates the hard sphere part of the one particle correlation function using a weighted density approach whereas a perturbation expansion around the uniform fluid is applied to evaluate the ionic contribution. The theory is in quantitative agreement with Monte Carlo simulation for the density and the mean electrostatic potential profiles over a wide range of electrolyte concentrations, surface charge densities, valence of small ions, and macroion sizes. The theory provides distinctive evidence of charge and size correlations within the electrode-electrolyte interface in spherical geometry.

Roles of water in protein structure and function studied by molecular liquid theory.

PubMed

Imai, Takashi

2009-01-01

The roles of water in the structure and function of proteins have not been completely elucidated. Although molecular simulation has been widely used for the investigation of protein structure and function, it is not always useful for elucidating the roles of water because the effect of water ranges from atomic to thermodynamic level. The three-dimensional reference interaction site model (3D-RISM) theory, which is a statistical-mechanical theory of molecular liquids, can yield the solvation structure at the atomic level and calculate the thermodynamic quantities from the intermolecular potentials. In the last few years, the author and coworkers have succeeded in applying the 3D-RISM theory to protein aqueous solution systems and demonstrated that the theory is useful for investigating the roles of water. This article reviews some of the recent applications and findings, which are concerned with molecular recognition by protein, protein folding, and the partial molar volume of protein which is related to the pressure effect on protein.

Models versus theories as a primary carrier of nursing knowledge: A philosophical argument.

PubMed

Bender, Miriam

2018-01-01

Theories and models are not equivalent. I argue that an orientation towards models as a primary carrier of nursing knowledge overcomes many ongoing challenges in philosophy of nursing science, including the theory-practice divide and the paradoxical pursuit of predictive theories in a discipline that is defined by process and a commitment to the non-reducibility of the health/care experience. Scientific models describe and explain the dynamics of specific phenomenon. This is distinct from theory, which is traditionally defined as propositions that explain and/or predict the world. The philosophical case has been made against theoretical universalism, showing that a theory can be true in its domain, but that no domain is universal. Subsequently, philosophers focused on scientific models argued that they do the work of defining the boundary conditions-the domain(s)-of a theory. Further analysis has shown the ways models can be constructed and function independent of theory, meaning models can comprise distinct, autonomous "carriers of scientific knowledge." Models are viewed as representations of the active dynamics, or mechanisms, of a phenomenon. Mechanisms are entities and activities organized such that they are productive of regular changes. Importantly, mechanisms are by definition not static: change may alter the mechanism and thereby alter or create entirely new phenomena. Orienting away from theory, and towards models, focuses scholarly activity on dynamics and change. This makes models arguably critical to nursing science, enabling the production of actionable knowledge about the dynamics of process and change in health/care. I briefly explore the implications for nursing-and health/care-knowledge and practice. © 2017 John Wiley & Sons Ltd.

Complex Chern-Simons Theory at Level k via the 3d-3d Correspondence

NASA Astrophysics Data System (ADS)

Dimofte, Tudor

2015-10-01

We use the 3d-3d correspondence together with the DGG construction of theories T n [ M] labelled by 3-manifolds M to define a non-perturbative state-integral model for Chern-Simons theory at any level k, based on ideal triangulations. The resulting partition functions generalize a widely studied k = 1 state-integral, as well as the 3d index, which is k = 0. The Chern-Simons partition functions correspond to partition functions of T n [ M] on squashed lens spaces L( k, 1). At any k, they admit a holomorphic-antiholomorphic factorization, corresponding to the decomposition of L( k, 1) into two solid tori, and the associated holomorphic block decomposition of the partition functions of T n [ M]. A generalization to L( k, p) is also presented. Convergence of the state integrals, for any k, requires triangulations to admit a positive angle structure; we propose that this is also necessary for the DGG gauge theory T n [ M] to flow to a desired IR SCFT.

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

DOE PAGES

Germer, Thomas A.; Sharma, Katelynn A.; Brown, Thomas G.; ...

2017-10-18

We extend the theory 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 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 themore » 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. Here, the results are compared to 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.« 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.

Goal striving within agentic and communal roles: separate but functionally similar pathways to enhanced well-being.

PubMed

Sheldon, Kennon M; Cooper, M Lynne

2008-06-01

Do agency and communion strivings provide functionally similar but predictively independent pathways to enhanced well-being? We tested this idea via a year-long study of 493 diverse community adults. Our process model, based on self-determination and motive disposition theories, fit the data well. First, the need for achievement predicted initial autonomous motivation for agentic (work and school) role-goals and the need for intimacy predicted felt autonomy for communal (relationship and parenting) goals. For both agentic and communal goals, autonomous motivation predicted corresponding initial expectancies that predicted later goal attainment. Finally, each type of attainment predicted improved adjustment or role-satisfaction over the year. Besides being similar across agency and communion, the model was also similar across race and gender, except that the beneficial effects of communal goal attainment were stronger for high need for intimacy women and Blacks. Implications for agency/communion theories, motivation theories, and theories of well-being are discussed.

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

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

Reading the Freudian theory of sexual drives from a functional neuroimaging perspective

PubMed Central

Stoléru, Serge

2014-01-01

One of the essential tasks of neuropsychoanalysis is to investigate the neural correlates of sexual drives. Here, we consider the four defining characteristics of sexual drives as delineated by Freud: their pressure, aim, object, and source. We systematically examine the relations between these characteristics and the four-component neurophenomenological model that we have proposed based on functional neuroimaging studies, which comprises a cognitive, a motivational, an emotional and an autonomic/neuroendocrine component. Functional neuroimaging studies of sexual arousal (SA) have thrown a new light on the four fundamental characteristics of sexual drives by identifying their potential neural correlates. While these studies are essentially consistent with the Freudian model of drives, the main difference emerging between the functional neuroimaging perspective on sexual drives and the Freudian theory relates to the source of drives. From a functional neuroimaging perspective, sources of sexual drives, conceived by psychoanalysis as processes of excitation occurring in a peripheral organ, do not seem, at least in adult subjects, to be an essential part of the determinants of SA. It is rather the central processing of visual or genital stimuli that gives to these stimuli their sexually arousing and sexually pleasurable character. Finally, based on functional neuroimaging results, some possible improvements to the psychoanalytic theory of sexual drives are suggested. PMID:24672467

Measuring and modeling salience with the theory of visual attention.

PubMed

Krüger, Alexander; Tünnermann, Jan; Scharlau, Ingrid

2017-08-01

For almost three decades, the theory of visual attention (TVA) has been successful in mathematically describing and explaining a wide variety of phenomena in visual selection and recognition with high quantitative precision. Interestingly, the influence of feature contrast on attention has been included in TVA only recently, although it has been extensively studied outside the TVA framework. The present approach further develops this extension of TVA's scope by measuring and modeling salience. An empirical measure of salience is achieved by linking different (orientation and luminance) contrasts to a TVA parameter. In the modeling part, the function relating feature contrasts to salience is described mathematically and tested against alternatives by Bayesian model comparison. This model comparison reveals that the power function is an appropriate model of salience growth in the dimensions of orientation and luminance contrast. Furthermore, if contrasts from the two dimensions are combined, salience adds up additively.

Effect Size Measures for Differential Item Functioning in a Multidimensional IRT Model

ERIC Educational Resources Information Center

Suh, Youngsuk

2016-01-01

This study adapted an effect size measure used for studying differential item functioning (DIF) in unidimensional tests and extended the measure to multidimensional tests. Two effect size measures were considered in a multidimensional item response theory model: signed weighted P-difference and unsigned weighted P-difference. The performance of…

The Forms and Functions of Real-Life Moral Decision-Making.

ERIC Educational Resources Information Center

Krebs, Dennis L.; Denton, Kathy; Wark, Gillian

1997-01-01

Observes that the Kohlbergian model of morality does not give a good account of the ways in which people make moral decisions in their everyday lives. Argues that a functional model of moral judgment and moral behavior derived from evolutionary theory may supply a better account of real-life morality. (DSK)

Coarse-grained theory of a realistic tetrahedral liquid model

NASA Astrophysics Data System (ADS)

Procaccia, I.; Regev, I.

2012-02-01

Tetrahedral liquids such as water and silica-melt show unusual thermodynamic behavior such as a density maximum and an increase in specific heat when cooled to low temperatures. Previous work had shown that Monte Carlo and mean-field solutions of a lattice model can exhibit these anomalous properties with or without a phase transition, depending on the values of the different terms in the Hamiltonian. Here we use a somewhat different approach, where we start from a very popular empirical model of tetrahedral liquids —the Stillinger-Weber model— and construct a coarse-grained theory which directly quantifies the local structure of the liquid as a function of volume and temperature. We compare the theory to molecular-dynamics simulations and show that the theory can rationalize the simulation results and the anomalous behavior.

Job demands-resources theory: Taking stock and looking forward.

PubMed

Bakker, Arnold B; Demerouti, Evangelia

2017-07-01

The job demands-resources (JD-R) model was introduced in the international literature 15 years ago (Demerouti, Bakker, Nachreiner, & Schaufeli, 2001). The model has been applied in thousands of organizations and has inspired hundreds of empirical articles, including 1 of the most downloaded articles of the Journal of Occupational Health Psychology (Bakker, Demerouti, & Euwema, 2005). This article provides evidence for the buffering role of various job resources on the impact of various job demands on burnout. In the present article, we look back on the first 10 years of the JD-R model (2001-2010), and discuss how the model matured into JD-R theory (2011-2016). Moreover, we look at the future of the theory and outline which new issues in JD-R theory are worthwhile of investigation. We also discuss practical applications. It is our hope that JD-R theory will continue to inspire researchers and practitioners who want to promote employee well-being and effective organizational functioning. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

Quantifying traditional Chinese medicine patterns using modern test theory: an example of functional constipation.

PubMed

Shen, Minxue; Cui, Yuanwu; Hu, Ming; Xu, Linyong

2017-01-13

The study aimed to validate a scale to assess the severity of "Yin deficiency, intestine heat" pattern of functional constipation based on the modern test theory. Pooled longitudinal data of 237 patients with "Yin deficiency, intestine heat" pattern of constipation from a prospective cohort study were used to validate the scale. Exploratory factor analysis was used to examine the common factors of items. A multidimensional item response model was used to assess the scale with the presence of multidimensionality. The Cronbach's alpha ranged from 0.79 to 0.89, and the split-half reliability ranged from 0.67 to 0.79 at different measurements. Exploratory factor analysis identified two common factors, and all items had cross factor loadings. Bidimensional model had better goodness of fit than the unidimensional model. Multidimensional item response model showed that the all items had moderate to high discrimination parameters. Parameters indicated that the first latent trait signified intestine heat, while the second trait characterized Yin deficiency. Information function showed that items demonstrated highest discrimination power among patients with moderate to high level of disease severity. Multidimensional item response theory provides a useful and rational approach in validating scales for assessing the severity of patterns in traditional Chinese medicine.

Functions of the cellular prion protein, the end of Moore's law, and Ockham's razor theory.

PubMed

del Río, José A; Gavín, Rosalina

2016-01-01

Since its discovery the cellular prion protein (encoded by the Prnp gene) has been associated with a large number of functions. The proposed functions rank from basic cellular processes such as cell cycle and survival to neural functions such as behavior and neuroprotection, following a pattern similar to that of Moore's law for electronics. In addition, particular interest is increasing in the participation of Prnp in neurodegeneration. However, in recent years a redefinition of these functions has begun, since examples of previously attributed functions were increasingly re-associated with other proteins. Most of these functions are linked to so-called "Prnp-flanking genes" that are close to the genomic locus of Prnp and which are present in the genome of some Prnp mouse models. In addition, their role in neuroprotection against convulsive insults has been confirmed in recent studies. Lastly, in recent years a large number of models indicating the participation of different domains of the protein in apoptosis have been uncovered. However, after more than 10 years of molecular dissection our view is that the simplest mechanistic model in PrP(C)-mediated cell death should be considered, as Ockham's razor theory suggested.

The atomic scale structure of CXV carbon: wide-angle x-ray scattering and modeling studies.

PubMed

Hawelek, L; Brodka, A; Dore, J C; Honkimaki, V; Burian, A

2013-11-13

The disordered structure of commercially available CXV activated carbon produced from finely powdered wood-based carbon has been studied using the wide-angle x-ray scattering technique, molecular dynamics and density functional theory simulations. The x-ray scattering data has been converted to the real space representation in the form of the pair correlation function via the Fourier transform. Geometry optimizations using classical molecular dynamics based on the reactive empirical bond order potential and density functional theory at the B3LYP/6-31g* level have been performed to generate nanoscale models of CXV carbon consistent with the experimental data. The final model of the structure comprises four chain-like and buckled graphitic layers containing a small percentage of four-fold coordinated atoms (sp(3) defects) in each layer. The presence of non-hexagonal rings in the atomic arrangement has been also considered.

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

NASA Astrophysics Data System (ADS)

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

2014-05-01

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

Alien calculus and a Schwinger-Dyson equation: two-point function with a nonperturbative mass scale

NASA Astrophysics Data System (ADS)

Bellon, Marc P.; Clavier, Pierre J.

2018-02-01

Starting from the Schwinger-Dyson equation and the renormalization group equation for the massless Wess-Zumino model, we compute the dominant nonperturbative contributions to the anomalous dimension of the theory, which are related by alien calculus to singularities of the Borel transform on integer points. The sum of these dominant contributions has an analytic expression. When applied to the two-point function, this analysis gives a tame evolution in the deep euclidean domain at this approximation level, making doubtful the arguments on the triviality of the quantum field theory with positive β -function. On the other side, we have a singularity of the propagator for timelike momenta of the order of the renormalization group invariant scale of the theory, which has a nonperturbative relationship with the renormalization point of the theory. All these results do not seem to have an interpretation in terms of semiclassical analysis of a Feynman path integral.

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

NASA Astrophysics Data System (ADS)

Tian, F.; Lu, Y.

2017-12-01

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

Modelling machine ensembles with discrete event dynamical system theory

NASA Technical Reports Server (NTRS)

Hunter, Dan

1990-01-01

Discrete Event Dynamical System (DEDS) theory can be utilized as a control strategy for future complex machine ensembles that will be required for in-space construction. The control strategy involves orchestrating a set of interactive submachines to perform a set of tasks for a given set of constraints such as minimum time, minimum energy, or maximum machine utilization. Machine ensembles can be hierarchically modeled as a global model that combines the operations of the individual submachines. These submachines are represented in the global model as local models. Local models, from the perspective of DEDS theory , are described by the following: a set of system and transition states, an event alphabet that portrays actions that takes a submachine from one state to another, an initial system state, a partial function that maps the current state and event alphabet to the next state, and the time required for the event to occur. Each submachine in the machine ensemble is presented by a unique local model. The global model combines the local models such that the local models can operate in parallel under the additional logistic and physical constraints due to submachine interactions. The global model is constructed from the states, events, event functions, and timing requirements of the local models. Supervisory control can be implemented in the global model by various methods such as task scheduling (open-loop control) or implementing a feedback DEDS controller (closed-loop control).

Extending density functional embedding theory for covalently bonded systems.

PubMed

Yu, Kuang; Carter, Emily A

2017-12-19

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

A survey of wheel-rail contact models for rail vehicles

NASA Astrophysics Data System (ADS)

Meymand, Sajjad Z.; Keylin, Alexander; Ahmadian, Mehdi

2016-03-01

Accurate and efficient contact models for wheel-rail interaction are essential for the study of the dynamic behaviour of a railway vehicle. Assessment of the contact forces and moments, as well as contact geometry provide a fundamental foundation for such tasks as design of braking and traction control systems, prediction of wheel and rail wear, and evaluation of ride safety and comfort. This paper discusses the evolution and the current state of the theories for solving the wheel-rail contact problem for rolling stock. The well-known theories for modelling both normal contact (Hertzian and non-Hertzian) and tangential contact (Kalker's linear theory, FASTSIM, CONTACT, Polach's theory, etc.) are reviewed. The paper discusses the simplifying assumptions for developing these models and compares their functionality. The experimental studies for evaluation of contact models are also reviewed. This paper concludes with discussing open areas in contact mechanics that require further research for developing better models to represent the wheel-rail interaction.

Plant canopy specular reflectance model

NASA Technical Reports Server (NTRS)

Vanderbilt, V. C.; Grant, L.

1985-01-01

A model is derived for the amount of light specularly reflected and polarized by a plant canopy. The model is based on the morphological and phenological characteristics of the canopy and upon the Fresnel equations of optics. The theory demonstrates that the specular reflectance of the plant canopy is a function of the angle of incidence and potentially contains information to help discriminate between species. The theory relates the specular reflectance to botanical condition of the canopy - to factors such as development stage, plant vigor, and leaf area index (LAI).

Wilson loops in supersymmetric gauge theories

NASA Astrophysics Data System (ADS)

Pestun, Vasily

This thesis is devoted to several exact computations in four-dimensional supersymmetric gauge field theories. In the first part of the thesis we prove conjecture due to Erickson-Semenoff-Zarembo and Drukker-Gross which relates supersymmetric circular Wilson loop operators in the N = 4 supersymmetric Yang-Mills theory with a Gaussian matrix model. We also compute the partition function and give a new matrix model formula for the expectation value of a supersymmetric circular Wilson loop operator for the pure N = 2 and the N* = 2 supersymmetric Yang-Mills theory on a four-sphere. Circular supersymmetric Wilson loops in four-dimensional N = 2 superconformal gauge theory are treated similarly. In the second part we consider supersymmetric Wilson loops of arbitrary shape restricted to a two-dimensional sphere in the four-dimensional N = 4 supersymmetric Yang-Mills theory. We show that expectation value for these Wilson loops can be exactly computed using a two-dimensional theory closely related to the topological two-dimensional Higgs-Yang-Mills theory, or two-dimensional Yang-Mills theory for the complexified gauge group.

An analysis of possible applications of fuzzy set theory to the actuarial credibility theory

NASA Technical Reports Server (NTRS)

Ostaszewski, Krzysztof; Karwowski, Waldemar

1992-01-01

In this work, we review the basic concepts of actuarial credibility theory from the point of view of introducing applications of the fuzzy set-theoretic method. We show how the concept of actuarial credibility can be modeled through the fuzzy set membership functions and how fuzzy set methods, especially fuzzy pattern recognition, can provide an alternative tool for estimating credibility.

Dynamical Systems in Circuit Designer's Eyes

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

Odyniec, M.

Examples of nonlinear circuit design are given. Focus of the design process is on theory and engineering methods (as opposed to numerical analysis). Modeling is related to measurements It is seen that the phase plane is still very useful with proper models Harmonic balance/describing function offers powerful insight (via the combination of simulation with circuit and ODE theory). Measurement and simulation capabilities increased, especially harmonics measurements (since sinusoids are easy to generate)

Multicategorical Spline Model for Item Response Theory.

ERIC Educational Resources Information Center

Abrahamowicz, Michal; Ramsay, James O.

1992-01-01

A nonparametric multicategorical model for multiple-choice data is proposed as an extension of the binary spline model of J. O. Ramsay and M. Abrahamowicz (1989). Results of two Monte Carlo studies illustrate the model, which approximates probability functions by rational splines. (SLD)

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.

Rorschach assessment of cognitive impairment from an object relations perspective.

PubMed

Lerner, P M

1996-01-01

In 1986, H. Lerner and P. Lerner proposed an object relations model of thinking that integrated Piaget's theory of early cognitive development with Mahler's theory of separation-individuation. They identified three distinct, interdigitated stages, outlined the cognitive task for each stage, detailed the necessary role and function of the stage-specific caregiving object, and suggested potential cognitive impairments associated with the object not fulfilling its function. Herein, this conceptual model is extended to the Rorschach. Rorschach indices of cognitive impairments associated with each stage were developed. The indices are then applied to the Rorschach records of children who were selected as prototypical of specific developmental disorders.

Uncertainty quantification for nuclear density functional theory and information content of new measurements.

PubMed

McDonnell, J D; Schunck, N; Higdon, D; Sarich, J; Wild, S M; Nazarewicz, W

2015-03-27

Statistical tools of uncertainty quantification can be used to assess the information content of measured observables with respect to present-day theoretical models, to estimate model errors and thereby improve predictive capability, to extrapolate beyond the regions reached by experiment, and to provide meaningful input to applications and planned measurements. To showcase new opportunities offered by such tools, we make a rigorous analysis of theoretical statistical uncertainties in nuclear density functional theory using Bayesian inference methods. By considering the recent mass measurements from the Canadian Penning Trap at Argonne National Laboratory, we demonstrate how the Bayesian analysis and a direct least-squares optimization, combined with high-performance computing, can be used to assess the information content of the new data with respect to a model based on the Skyrme energy density functional approach. Employing the posterior probability distribution computed with a Gaussian process emulator, we apply the Bayesian framework to propagate theoretical statistical uncertainties in predictions of nuclear masses, two-neutron dripline, and fission barriers. Overall, we find that the new mass measurements do not impose a constraint that is strong enough to lead to significant changes in the model parameters. The example discussed in this study sets the stage for quantifying and maximizing the impact of new measurements with respect to current modeling and guiding future experimental efforts, thus enhancing the experiment-theory cycle in the scientific method.

Linking density functional and mode coupling models for supercooled liquids

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

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

2016-03-28

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

Multicomponent lattice Boltzmann model from continuum kinetic theory.

PubMed

Shan, Xiaowen

2010-04-01

We derive from the continuum kinetic theory a multicomponent lattice Boltzmann model with intermolecular interaction. The resulting model is found to be consistent with the model previously derived from a lattice-gas cellular automaton [X. Shan and H. Chen, Phys. Rev. E 47, 1815 (1993)] but applies in a much broader domain. A number of important insights are gained from the kinetic theory perspective. First, it is shown that even in the isothermal case, the energy equipartition principle dictates the form of the equilibrium distribution function. Second, thermal diffusion is shown to exist and the corresponding diffusivities are given in terms of macroscopic parameters. Third, the ordinary diffusion is shown to satisfy the Maxwell-Stefan equation at the ideal-gas limit.

Random walk to a nonergodic equilibrium concept

NASA Astrophysics Data System (ADS)

Bel, G.; Barkai, E.

2006-01-01

Random walk models, such as the trap model, continuous time random walks, and comb models, exhibit weak ergodicity breaking, when the average waiting time is infinite. The open question is, what statistical mechanical theory replaces the canonical Boltzmann-Gibbs theory for such systems? In this paper a nonergodic equilibrium concept is investigated, for a continuous time random walk model in a potential field. In particular we show that in the nonergodic phase the distribution of the occupation time of the particle in a finite region of space approaches U- or W-shaped distributions related to the arcsine law. We show that when conditions of detailed balance are applied, these distributions depend on the partition function of the problem, thus establishing a relation between the nonergodic dynamics and canonical statistical mechanics. In the ergodic phase the distribution function of the occupation times approaches a δ function centered on the value predicted based on standard Boltzmann-Gibbs statistics. The relation of our work to single-molecule experiments is briefly discussed.

Higgs potential from derivative interactions

NASA Astrophysics Data System (ADS)

Quadri, A.

2017-06-01

A formulation of the linear σ model with derivative interactions is studied. The classical theory is on-shell equivalent to the σ model with the standard quartic Higgs potential. The mass of the scalar mode only appears in the quadratic part and not in the interaction vertices, unlike in the ordinary formulation of the theory. Renormalization of the model is discussed. A nonpower-counting renormalizable extension, obeying the defining functional identities of the theory, is presented. This extension is physically equivalent to the tree-level inclusion of a dimension-six effective operator ∂μ(Φ†Φ)∂μ(Φ†Φ). The resulting UV divergences are arranged in a perturbation series around the power-counting renormalizable theory. The application of the formalism to the Standard Model in the presence of the dimension-six operator ∂μ(Φ†Φ)∂μ(Φ†Φ) is discussed.

Functional renormalization group for the U (1 )-T56 tensorial group field theory with closure constraint

NASA Astrophysics Data System (ADS)

Lahoche, Vincent; Ousmane Samary, Dine

2017-02-01

This paper is focused on the functional renormalization group applied to the T56 tensor model on the Abelian group U (1 ) with closure constraint. For the first time, we derive the flow equations for the couplings and mass parameters in a suitable truncation around the marginal interactions with respect to the perturbative power counting. For the second time, we study the behavior around the Gaussian fixed point, and show that the theory is nonasymptotically free. Finally, we discuss the UV completion of the theory. We show the existence of several nontrivial fixed points, study the behavior of the renormalization group flow around them, and point out evidence in favor of an asymptotically safe theory.

A Super Contribution to Vocational Theory: Work Values.

ERIC Educational Resources Information Center

Zytowski, Donald G.

1994-01-01

Traces influence of Donald Super in introducing work values into career development/vocational theory. Reviews conceptualization, taxonomy, and assessment of work values. Presents research bearing on Super's "onion model," representing his views on relationship of work values to other affective variables. Reviews research regarding functional role…

Impaired Spatial Navigation in Pediatric Anxiety

ERIC Educational Resources Information Center

Mueller, Sven C.; Temple, Veronica; Cornwell, Brian; Grillon, Christian; Pine, Daniel S.; Ernst, Monique

2009-01-01

Background: Previous theories implicate hippocampal dysfunction in anxiety disorders. Most of the data supporting these theories stem from animal research, particularly lesion studies. The generalization of findings from rodent models to human function is hampered by fundamental inter-species differences. The present work uses a task of spatial…

Looking at the ICF and human communication through the lens of classification theory.

PubMed

Walsh, Regina

2011-08-01

This paper explores the insights that classification theory can provide about the application of the International Classification of Functioning, Disability and Health (ICF) to communication. It first considers the relationship between conceptual models and classification systems, highlighting that classification systems in speech-language pathology (SLP) have not historically been based on conceptual models of human communication. It then overviews the key concepts and criteria of classification theory. Applying classification theory to the ICF and communication raises a number of issues, some previously highlighted through clinical application. Six focus questions from classification theory are used to explore these issues, and to propose the creation of an ICF-related conceptual model of communicating for the field of communication disability, which would address some of the issues raised. Developing a conceptual model of communication for SLP purposes closely articulated with the ICF would foster productive intra-professional discourse, while at the same time allow the profession to continue to use the ICF for purposes in inter-disciplinary discourse. The paper concludes by suggesting the insights of classification theory can assist professionals to apply the ICF to communication with the necessary rigour, and to work further in developing a conceptual model of human communication.

Transition operators in electromagnetic-wave diffraction theory - General theory

NASA Technical Reports Server (NTRS)

Hahne, G. E.

1992-01-01

A formal theory is developed for the scattering of time-harmonic electromagnetic waves from impenetrable immobile obstacles with given linear, homogeneous, and generally nonlocal boundary conditions of Leontovich (impedance) type for the wave of the obstacle's surface. The theory is modeled on the complete Green's function and the transition (T) operator in time-independent formal scattering theory of nonrelativistic quantum mechanics. An expression for the differential scattering cross section for plane electromagnetic waves is derived in terms of certain matrix elements of the T operator for the obstacle.

Theoretical relationship between vibration transmissibility and driving-point response functions of the human body.

PubMed

Dong, Ren G; Welcome, Daniel E; McDowell, Thomas W; Wu, John Z

2013-11-25

The relationship between the vibration transmissibility and driving-point response functions (DPRFs) of the human body is important for understanding vibration exposures of the system and for developing valid models. This study identified their theoretical relationship and demonstrated that the sum of the DPRFs can be expressed as a linear combination of the transmissibility functions of the individual mass elements distributed throughout the system. The relationship is verified using several human vibration models. This study also clarified the requirements for reliably quantifying transmissibility values used as references for calibrating the system models. As an example application, this study used the developed theory to perform a preliminary analysis of the method for calibrating models using both vibration transmissibility and DPRFs. The results of the analysis show that the combined method can theoretically result in a unique and valid solution of the model parameters, at least for linear systems. However, the validation of the method itself does not guarantee the validation of the calibrated model, because the validation of the calibration also depends on the model structure and the reliability and appropriate representation of the reference functions. The basic theory developed in this study is also applicable to the vibration analyses of other structures.

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.

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

PubMed

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

2013-07-21

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

Continuum theory of edge states of topological insulators: variational principle and boundary conditions.

PubMed

Medhi, Amal; Shenoy, Vijay B

2012-09-05

We develop a continuum theory to model low energy excitations of a generic four-band time reversal invariant electronic system with boundaries. We propose a variational energy functional for the wavefunctions which allows us to derive natural boundary conditions valid for such systems. Our formulation is particularly suited for developing a continuum theory of the protected edge/surface excitations of topological insulators both in two and three dimensions. By a detailed comparison of our analytical formulation with tight binding calculations of ribbons of topological insulators modelled by the Bernevig-Hughes-Zhang (BHZ) Hamiltonian, we show that the continuum theory with a natural boundary condition provides an appropriate description of the low energy physics.

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.

Evaluation of the mathematical and economic basis for conversion processes in the LEAP energy-economy model

NASA Astrophysics Data System (ADS)

Oblow, E. M.

1982-10-01

An evaluation was made of the mathematical and economic basis for conversion processes in the Long-term Energy Analysis Program (LEAP) energy economy model. Conversion processes are the main modeling subunit in LEAP used to represent energy conversion industries and are supposedly based on the classical economic theory of the firm. Questions about uniqueness and existence of LEAP solutions and their relation to classical equilibrium economic theory prompted the study. An analysis of classical theory and LEAP model equations was made to determine their exact relationship. The conclusions drawn from this analysis were that LEAP theory is not consistent with the classical theory of the firm. Specifically, the capacity factor formalism used by LEAP does not support a classical interpretation in terms of a technological production function for energy conversion processes. The economic implications of this inconsistency are suboptimal process operation and short term negative profits in years where plant operation should be terminated. A new capacity factor formalism, which retains the behavioral features of the original model, is proposed to resolve these discrepancies.

Reliability analysis in interdependent smart grid systems

NASA Astrophysics Data System (ADS)

Peng, Hao; Kan, Zhe; Zhao, Dandan; Han, Jianmin; Lu, Jianfeng; Hu, Zhaolong

2018-06-01

Complex network theory is a useful way to study many real complex systems. In this paper, a reliability analysis model based on complex network theory is introduced in interdependent smart grid systems. In this paper, we focus on understanding the structure of smart grid systems and studying the underlying network model, their interactions, and relationships and how cascading failures occur in the interdependent smart grid systems. We propose a practical model for interdependent smart grid systems using complex theory. Besides, based on percolation theory, we also study the effect of cascading failures effect and reveal detailed mathematical analysis of failure propagation in such systems. We analyze the reliability of our proposed model caused by random attacks or failures by calculating the size of giant functioning components in interdependent smart grid systems. Our simulation results also show that there exists a threshold for the proportion of faulty nodes, beyond which the smart grid systems collapse. Also we determine the critical values for different system parameters. In this way, the reliability analysis model based on complex network theory can be effectively utilized for anti-attack and protection purposes in interdependent smart grid systems.

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.

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

Automorphic Forms and Mock Modular Forms in String Theory

NASA Astrophysics Data System (ADS)

Nazaroglu, Caner

We study a variety of modular invariant objects in relation to string theory. First, we focus on Jacobi forms over generic rank lattices and Siegel forms that appear in N = 2, D = 4 compactifications of heterotic string with Wilson lines. Constraints from low energy spectrum and modularity are employed to deduce the relevant supersymmetric partition functions entirely. This procedure is applied on models that lead to Jacobi forms of index 3, 4, 5 as well as Jacobi forms over root lattices A2 and A3. These computations are then checked against an explicit orbifold model which can be Higgsed to the models under question. Models with a single Wilson line are then studied in detail with their relation to paramodular group Gammam as T-duality group made explicit. These results on the heterotic string side are then turned into predictions for geometric invariants using TypeII - Heterotic duality. Secondly, we study theta functions for indenite signature lattices of generic signature. Building on results in literature for signature (n-1,1) and (n-2,2) lattices, we work out the properties of generalized error functions which we call r-tuple error functions. We then use these functions to build such indenite theta functions and describe their modular completions.

AdS/CFT in string theory and M-theory

NASA Astrophysics Data System (ADS)

Gulotta, Daniel R.

The AdS/CFT correspondence is a powerful tool that can help shed light on the relationship between geometry and field theory. The first part of this thesis will focus on the construction of theories dual to Type IIB string theory on AdS5 × Y5, where Y5 is a toric Sasaki-Einstein manifold. This thesis will introduce a consistency condition called ``proper ordering'' and demonstrate that it is equivalent to several other previously known consistency conditions. It will then give an efficient algorithm that produces a consistent field theory for any toric Sasaki-Einstein Y5. The second part of this thesis will examine the large-N limit of the Kapustin-Willett-Yaakov matrix model. This model computes the S3 partition function for a CFT dual to M-theory on AdS4 × Y7. One of the main results will be a formula that relates the distribution of eigenvalues in the matrix model to the distribution of holomorphic operators on the cone over Y7. A variety of examples are given to support this formula.

Testing modified gravity using a marked correlation function

NASA Astrophysics Data System (ADS)

Armijo, Joaquí n.; Cai, Yan-Chuan; Padilla, Nelson; Li, Baojiu; Peacock, John A.

2018-05-01

In theories of modified gravity with the chameleon screening mechanism, the strength of the fifth force depends on environment. This induces an environment dependence of structure formation, which differs from ΛCDM. We show that these differences can be captured by the marked correlation function. With the galaxy correlation functions and number densities calibrated to match between f(R) and ΛCDM models in simulations, we show that the marked correlation functions from using either the local galaxy number density or halo mass as the marks encode extra information, which can be used to test these theories. We discuss possible applications of these statistics in observations.

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

The Information Function for the One-Parameter Logistic Model: Is it Reliability?

ERIC Educational Resources Information Center

Doran, Harold C.

2005-01-01

The information function is an important statistic in item response theory (IRT) applications. Although the information function is often described as the IRT version of reliability, it differs from the classical notion of reliability from a critical perspective: replication. This article first explores the information function for the…

Analyzing Test-Taking Behavior: Decision Theory Meets Psychometric Theory.

PubMed

Budescu, David V; Bo, Yuanchao

2015-12-01

We investigate the implications of penalizing incorrect answers to multiple-choice tests, from the perspective of both test-takers and test-makers. To do so, we use a model that combines a well-known item response theory model with prospect theory (Kahneman and Tversky, Prospect theory: An analysis of decision under risk, Econometrica 47:263-91, 1979). Our results reveal that when test-takers are fully informed of the scoring rule, the use of any penalty has detrimental effects for both test-takers (they are always penalized in excess, particularly those who are risk averse and loss averse) and test-makers (the bias of the estimated scores, as well as the variance and skewness of their distribution, increase as a function of the severity of the penalty).

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

Statistical Mechanics and Applications in Condensed Matter

NASA Astrophysics Data System (ADS)

Di Castro, Carlo; Raimondi, Roberto

2015-08-01

Preface; 1. Thermodynamics: a brief overview; 2. Kinetics; 3. From Boltzmann to Gibbs; 4. More ensembles; 5. The thermodynamic limit and its thermodynamic stability; 6. Density matrix and quantum statistical mechanics; 7. The quantum gases; 8. Mean-field theories and critical phenomena; 9. Second quantization and Hartree-Fock approximation; 10. Linear response and fluctuation-dissipation theorem in quantum systems: equilibrium and small deviations; 11. Brownian motion and transport in disordered systems; 12. Fermi liquids; 13. The Landau theory of the second order phase transitions; 14. The Landau-Wilson model for critical phenomena; 15. Superfluidity and superconductivity; 16. The scaling theory; 17. The renormalization group approach; 18. Thermal Green functions; 19. The microscopic foundations of Fermi liquids; 20. The Luttinger liquid; 21. Quantum interference effects in disordered electron systems; Appendix A. The central limit theorem; Appendix B. Some useful properties of the Euler Gamma function; Appendix C. Proof of the second theorem of Yang and Lee; Appendix D. The most probable distribution for the quantum gases; Appendix E. Fermi-Dirac and Bose-Einstein integrals; Appendix F. The Fermi gas in a uniform magnetic field: Landau diamagnetism; Appendix G. Ising and gas-lattice models; Appendix H. Sum over discrete Matsubara frequencies; Appendix I. Hydrodynamics of the two-fluid model of superfluidity; Appendix J. The Cooper problem in the theory of superconductivity; Appendix K. Superconductive fluctuations phenomena; Appendix L. Diagrammatic aspects of the exact solution of the Tomonaga Luttinger model; Appendix M. Details on the theory of the disordered Fermi liquid; References; Author index; Index.

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.

Psychotic experiences and social functioning: a longitudinal study.

PubMed

Sullivan, Sarah; Lewis, Glyn; Wiles, Nicola; Thompson, Andrew; Evans, Jonathan

2013-07-01

Both adolescent psychotic experiences and poor social functioning precede psychotic disorder; however, whether poor social functioning is also a risk factor for rather than a consequence of adolescent psychotic experiences is not clear. We investigate this question as well as whether deterioration in social functioning confers the strongest risk of psychotic experiences and whether theory of mind ability mediates any association, in a large community sample. Measures of social functioning (peer problems and prosocial behaviour) at ages 7 and 11 and theory of mind ability and psychotic experiences at age 12 were collected in a large community sample (n = 3,592). The association between social functioning and psychotic experiences was examined using logistic regression models at each age and any additional impact of deterioration in social functioning between ages 7 and 11. The potential role of theory of mind as a mediator was also investigated. Peer problems at both ages were independently associated with psychotic experiences at age 12 (7 years OR 1.11 95 % CI 1.03, 1.20), (11 years OR 1.13 95 % CI 1.05, 1.22). Theory of mind ability did not mediate this association. The association was not restricted to those with deteriorating social functioning (interaction term; p = 0.49). Poor childhood social functioning precedes adolescent psychotic experiences. There was no evidence that those with deteriorating social functioning were at greatest risk.

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.

Hygienic food handling behaviors: attempting to bridge the intention-behavior gap using aspects from temporal self-regulation theory.

PubMed

Fulham, Elizabeth; Mullan, Barbara

2011-06-01

An estimated 25% of the populations of both the United States and Australia suffer from foodborne illness every year, generally as a result of incorrect food handling practices. The aim of the current study was to determine through the application of the theory of planned behavior what motivates these behaviors and to supplement the model with two aspects of temporal self-regulation theory--behavioral prepotency and executive function--in an attempt to bridge the "intention-behavior gap." A prospective 1-week design was utilized to investigate the prediction of food hygiene using the theory of planned behavior with the additional variables of behavioral prepotency and executive function. One hundred forty-nine undergraduate psychology students completed two neurocognitive executive function tasks and a self-report questionnaire assessing theory of planned behavior variables, behavioral prepotency, and intentions to perform hygienic food handling behaviors. A week later, behavior was assessed via a follow-up self-report questionnaire. It was found that subjective norm and perceived behavioral control predicted intentions and intentions predicted behavior. However, behavioral prepotency was found to be the strongest predictor of behavior, over and above intentions, suggesting that food hygiene behavior is habitual. Neither executive function measure of self-regulation predicted any additional variance. These results provide support for the utility of the theory of planned behavior in this health domain, but the augmentation of the theory with two aspects of temporal self-regulation theory was only partially successful.

Agency and Learning: Some Implications for Educational Technology Theory and Research

ERIC Educational Resources Information Center

Yanchar, Stephen C.; Spackman, Jonathan S.

2012-01-01

Clark (2011) recently reviewed literature on cognitive phenomena such as automaticity, non-conscious processing, and the "illusion of conscious will," concluding that most learning theories and instructional design models are informed by faulty assumptions regarding psychological functioning--namely, that most cognitive activity is conscious and…

Expectancy Theory Prediction of the Preference to Remain Employed or to Retire

ERIC Educational Resources Information Center

Eran, Mordechai; Jacobson, Dan

1976-01-01

Vroom's expectancy theory model to predict older worker's choices between employment or retirement hypothesized that a person's preference would be a function of differences between instrumentality of employment and retirement for attainment of outcomes, multiplied by the valence of each outcome, summed over outcomes. Results supported the…

Henri Ey's neojacksonism and the psychopathology of disintegrated mind.

PubMed

Farina, Benedetto; Ceccarelli, Maurizio; Di Giannantonio, Massimo

2005-01-01

The French psychiatrist Henri Ey developed his organo-dynamic theory of the mind function and consciousness 50 years ago incorporating Hughling Jackson's thinking, along with psychiatric and philosophical theorizations by Janet and Bergson. This model has not received the attention it deserved, but recent advances in neuroscience rekindled interest for Ey's theory. By overcoming the Cartesian mind-body dualism and treating the mind-body unit as an inseparable whole, this model opens the way for the integrated treatment of mental disorders. Ey's conceptualization of consciousness as being simultaneously both synchronous and diachronic anticipates current theories of consciousness (Damasio, Edelman, Mesulam).

The Cartridge Theory: a description of the functioning of horizontal subsurface flow constructed wetlands for wastewater treatment, based on modelling results.

PubMed

Samsó, Roger; García, Joan

2014-03-01

Despite the fact that horizontal subsurface flow constructed wetlands have been in operation for several decades now, there is still no clear understanding of some of their most basic internal functioning patterns. To fill this knowledge gap, on this paper we present what we call "The Cartridge Theory". This theory was derived from simulation results obtained with the BIO_PORE model and explains the functioning of urban wastewater treatment wetlands based on the interaction between bacterial communities and the accumulated solids leading to clogging. In this paper we start by discussing some changes applied to the biokinetic model implemented in BIO_PORE (CWM1) so that the growth of bacterial communities is consistent with a well-known population dynamics models. This discussion, combined with simulation results for a pilot wetland system, led to the introduction of "The Cartridge Theory", which states that the granular media of horizontal subsurface flow wetlands can be assimilated to a generic cartridge which is progressively consumed (clogged) with inert solids from inlet to outlet. Simulations also revealed that bacterial communities are poorly distributed within the system and that their location is not static but changes over time, moving towards the outlet as a consequence of the progressive clogging of the granular media. According to these findings, the life-span of constructed wetlands corresponds to the time when bacterial communities are pushed as much towards the outlet that their biomass is not anymore sufficient to remove the desirable proportion of the influent pollutants. Copyright © 2013 Elsevier B.V. All rights reserved.

Folded Supersymmetry and the LDP Paradox

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

Burdman, Gustavo; Chacko, Z.; Goh, Hock-Seng

2006-09-21

We present a new class of models that stabilize the weak scale against radiative corrections up to scales of order 5 TeV without large corrections to precision electroweak observables. In these ''folded supersymmetric'' theories the one loop quadratic divergences of the Standard Model Higgs field are canceled by opposite spin partners, but the gauge quantum numbers of these new particles are in general different from those of the conventional superpartners. This class of models is built around the correspondence that exists in the large N limit between the correlation functions of supersymmetric theories and those of their non-supersymmetric orbifold daughters.more » By identifying the mechanism which underlies the cancellation of one loop quadratic divergences in these theories, we are able to construct simple extensions of the Standard Model which are radiatively stable at one loop. Ultraviolet completions of these theories can be obtained by imposing suitable boundary conditions on an appropriate supersymmetric higher dimensional theory compactified down to four dimensions. We construct a specific model based on these ideas which stabilizes the weak scale up to about 20 TeV and where the states which cancel the top loop are scalars not charged under Standard Model color. Its collider signatures are distinct from conventional supersymmetric theories and include characteristic events with hard leptons and missing energy.« less

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

NASA Astrophysics Data System (ADS)

Dittmann, Niklas; Splettstoesser, Janine; Helbig, Nicole

2018-03-01

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

Parent Ratings of ADHD Symptoms: Generalized Partial Credit Model Analysis of Differential Item Functioning across Gender

ERIC Educational Resources Information Center

Gomez, Rapson

2012-01-01

Objective: Generalized partial credit model, which is based on item response theory (IRT), was used to test differential item functioning (DIF) for the "Diagnostic and Statistical Manual of Mental Disorders" (4th ed.), inattention (IA), and hyperactivity/impulsivity (HI) symptoms across boys and girls. Method: To accomplish this, parents completed…

On the role of general system theory for functional neuroimaging.

PubMed

Stephan, Klaas Enno

2004-12-01

One of the most important goals of neuroscience is to establish precise structure-function relationships in the brain. Since the 19th century, a major scientific endeavour has been to associate structurally distinct cortical regions with specific cognitive functions. This was traditionally accomplished by correlating microstructurally defined areas with lesion sites found in patients with specific neuropsychological symptoms. Modern neuroimaging techniques with high spatial resolution have promised an alternative approach, enabling non-invasive measurements of regionally specific changes of brain activity that are correlated with certain components of a cognitive process. Reviewing classic approaches towards brain structure-function relationships that are based on correlational approaches, this article argues that these approaches are not sufficient to provide an understanding of the operational principles of a dynamic system such as the brain but must be complemented by models based on general system theory. These models reflect the connectional structure of the system under investigation and emphasize context-dependent couplings between the system elements in terms of effective connectivity. The usefulness of system models whose parameters are fitted to measured functional imaging data for testing hypotheses about structure-function relationships in the brain and their potential for clinical applications is demonstrated by several empirical examples.

On the role of general system theory for functional neuroimaging

PubMed Central

Stephan, Klaas Enno

2004-01-01

One of the most important goals of neuroscience is to establish precise structure–function relationships in the brain. Since the 19th century, a major scientific endeavour has been to associate structurally distinct cortical regions with specific cognitive functions. This was traditionally accomplished by correlating microstructurally defined areas with lesion sites found in patients with specific neuropsychological symptoms. Modern neuroimaging techniques with high spatial resolution have promised an alternative approach, enabling non-invasive measurements of regionally specific changes of brain activity that are correlated with certain components of a cognitive process. Reviewing classic approaches towards brain structure–function relationships that are based on correlational approaches, this article argues that these approaches are not sufficient to provide an understanding of the operational principles of a dynamic system such as the brain but must be complemented by models based on general system theory. These models reflect the connectional structure of the system under investigation and emphasize context-dependent couplings between the system elements in terms of effective connectivity. The usefulness of system models whose parameters are fitted to measured functional imaging data for testing hypotheses about structure–function relationships in the brain and their potential for clinical applications is demonstrated by several empirical examples. PMID:15610393

The Green’s functions for peridynamic non-local diffusion

PubMed Central

Wang, L. J.; Xu, J. F.

2016-01-01

In this work, we develop the Green’s function method for the solution of the peridynamic non-local diffusion model in which the spatial gradient of the generalized potential in the classical theory is replaced by an integral of a generalized response function in a horizon. We first show that the general solutions of the peridynamic non-local diffusion model can be expressed as functionals of the corresponding Green’s functions for point sources, along with volume constraints for non-local diffusion. Then, we obtain the Green’s functions by the Fourier transform method for unsteady and steady diffusions in infinite domains. We also demonstrate that the peridynamic non-local solutions converge to the classical differential solutions when the non-local length approaches zero. Finally, the peridynamic analytical solutions are applied to an infinite plate heated by a Gauss source, and the predicted variations of temperature are compared with the classical local solutions. The peridynamic non-local diffusion model predicts a lower rate of variation of the field quantities than that of the classical theory, which is consistent with experimental observations. The developed method is applicable to general diffusion-type problems. PMID:27713658

Contributions of treatment theory and enablement theory to rehabilitation research and practice.

PubMed

Whyte, John

2014-01-01

Scientific theory is crucial to the advancement of clinical research. The breadth of rehabilitation treatment requires that many different theoretical perspectives be incorporated into the design and testing of treatment interventions. In this article, the 2 broad classes of theory relevant to rehabilitation research and practice are defined, and their distinct but complementary contributions to research and clinical practice are explored. These theory classes are referred to as treatment theories (theories about how to effect change in clinical targets) and enablement theories (theories about how changes in a proximal clinical target will influence distal clinical aims). Treatment theories provide the tools for inducing clinical change but do not specify how far reaching the ultimate impact of the change will be. Enablement theories model the impact of changes on other areas of function but provide no insight as to how treatment can create functional change. Treatment theories are more critical in the early stages of treatment development, whereas enablement theories become increasingly relevant in specifying the clinical significance and practical effectiveness of more mature treatments. Understanding the differences in the questions these theory classes address and how to combine their insights is crucial for effective research development and clinical practice. Copyright © 2014 American Congress of Rehabilitation Medicine. Published by Elsevier Inc. All rights reserved.

Probabilistic choice models in health-state valuation research: background, theories, assumptions and applications.

PubMed

Arons, Alexander M M; Krabbe, Paul F M

2013-02-01

Interest is rising in measuring subjective health outcomes, such as treatment outcomes that are not directly quantifiable (functional disability, symptoms, complaints, side effects and health-related quality of life). Health economists in particular have applied probabilistic choice models in the area of health evaluation. They increasingly use discrete choice models based on random utility theory to derive values for healthcare goods or services. Recent attempts have been made to use discrete choice models as an alternative method to derive values for health states. In this article, various probabilistic choice models are described according to their underlying theory. A historical overview traces their development and applications in diverse fields. The discussion highlights some theoretical and technical aspects of the choice models and their similarity and dissimilarity. The objective of the article is to elucidate the position of each model and their applications for health-state valuation.

Selected Topics in Light Front Field Theory and Applications to the High Energy Phenomena

NASA Astrophysics Data System (ADS)

Kundu, Rajen

1999-10-01

In this thesis, we have presented some of the aspects of light-front (LF) field theory through their successful application in the Deep Inelastic Scattering (DIS). We have developed a LFQCD Hamiltonian description of the DIS structure functions starting from Bjorken-Johnson-Low limit of virtual forward Compton scattering amplitude and using LF current commutators. We worked in the LF gauge A^+=0 and used the old-fashioned LFQCD perturbation theory in our calculations. The importance of our work are summarized below. Our approach shares the intution of parton model and addresses directly the structure functions, which are experimental objects, instead of its moments as in OPE method. Moreover, it can potentially incorporate the non-perturbative contents of the structure functions as we have demonstrated by introducing a new factorization scheme. In the context of nucleonic helicity structure, the well known gauge fixed LF helicity operator is shown to provide consistent physical information and helps us defining new relevant structure functions. The anomalous dimensions relevant for the Q^2-evolution of such structure functions are calculated. Our study is important in establishing the equivalance of LF field theory and the usual equal-time one through perturbative calculations of the dressed parton structure functions reproducing the well known results. Also the importance of Gallilean boost symmetry in understanding the correctness of any higher order calculation using (x^+)-ordered LFQCD perturbation theory are emphasized.

Vapor-liquid phase equilibria of water modelled by a Kim-Gordon potential

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

Maerzke, Katie A.; McGrath, M. J.; Kuo, I-F W.

2009-09-07

Gibbs ensemble Monte Carlo simulations were carried out to investigate the properties of a frozen-electron-density (or Kim-Gordon, KG) model of water along the vapor-liquid coexistence curve. Because of its theoretical basis, such a KG model provides for seamless coupling to Kohn-Sham density functional theory for use in mixed quantum mechanics/molecular mechanics (QM/MM) implementations. The Gibbs ensemble simulations indicate rather limited transferability of such a simple KG model to other state points. Specifically, a KG model that was parameterized by Barker and Sprik to the properties of liquid water at 300 K, yields saturated vapor pressures and a critical temperature thatmore » are significantly under- and overestimated, respectively. We present a comprehensive density functional theory study to asses the accuracy of two popular exchange correlation functionals on the structure and density of liquid water at ambient conditions This work was supported by the US Department of Energy Office of Basic Energy Science Chemical Sciences Program. Battelle operates Pacific Northwest National Laboratory for the US Department of Energy.« less

2D problems of surface growth theory with applications to additive manufacturing

NASA Astrophysics Data System (ADS)

Manzhirov, A. V.; Mikhin, M. N.

2018-04-01

We study 2D problems of surface growth theory of deformable solids and their applications to the analysis of the stress-strain state of AM fabricated products and structures. Statements of the problems are given, and a solution method based on the approaches of the theory of functions of a complex variable is suggested. Computations are carried out for model problems. Qualitative and quantitative results are discussed.

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.

Theory of correlation in a network with synaptic depression

NASA Astrophysics Data System (ADS)

Igarashi, Yasuhiko; Oizumi, Masafumi; Okada, Masato

2012-01-01

Synaptic depression affects not only the mean responses of neurons but also the correlation of response variability in neural populations. Although previous studies have constructed a theory of correlation in a spiking neuron model by using the mean-field theory framework, synaptic depression has not been taken into consideration. We expanded the previous theoretical framework in this study to spiking neuron models with short-term synaptic depression. On the basis of this theory we analytically calculated neural correlations in a ring attractor network with Mexican-hat-type connectivity, which was used as a model of the primary visual cortex. The results revealed that synaptic depression reduces neural correlation, which could be beneficial for sensory coding. Furthermore, our study opens the way for theoretical studies on the effect of interaction change on the linear response function in large stochastic networks.

Comparison of specificity and information for fuzzy domains

NASA Technical Reports Server (NTRS)

Ramer, Arthur

1992-01-01

This paper demonstrates how an integrated theory can be built on the foundation of possibility theory. Information and uncertainty were considered in 'fuzzy' literature since 1982. Our departing point is the model proposed by Klir for the discrete case. It was elaborated axiomatically by Ramer, who also introduced the continuous model. Specificity as a numerical function was considered mostly within Dempster-Shafer evidence theory. An explicity definition was given first by Yager, who has also introduced it in the context of possibility theory. Axiomatic approach and the continuous model have been developed very recently by Ramer and Yager. They also establish a close analytical correspondence between specificity and information. In literature to date, specificity and uncertainty are defined only for the discrete finite domains, with a sole exception. Our presentation removes these limitations. We define specificity measures for arbitrary measurable domains.

New paradoxes of risky decision making.

PubMed

Birnbaum, Michael H

2008-04-01

During the last 25 years, prospect theory and its successor, cumulative prospect theory, replaced expected utility as the dominant descriptive theories of risky decision making. Although these models account for the original Allais paradoxes, 11 new paradoxes show where prospect theories lead to self-contradiction or systematic false predictions. The new findings are consistent with and, in several cases, were predicted in advance by simple "configural weight" models in which probability-consequence branches are weighted by a function that depends on branch probability and ranks of consequences on discrete branches. Although they have some similarities to later models called "rank-dependent utility," configural weight models do not satisfy coalescing, the assumption that branches leading to the same consequence can be combined by adding their probabilities. Nor do they satisfy cancellation, the "independence" assumption that branches common to both alternatives can be removed. The transfer of attention exchange model, with parameters estimated from previous data, correctly predicts results with all 11 new paradoxes. Apparently, people do not frame choices as prospects but, instead, as trees with branches.

Uncovering stability mechanisms in microbial ecosystems - combining microcosm experiments, computational modelling and ecological theory in a multidisciplinary approach

NASA Astrophysics Data System (ADS)

Worrich, Anja; König, Sara; Banitz, Thomas; Centler, Florian; Frank, Karin; Kästner, Matthias; Miltner, Anja; Thullner, Martin; Wick, Lukas

2015-04-01

Although bacterial degraders in soil are commonly exposed to fluctuating environmental conditions, the functional performance of the biodegradation processes can often be maintained by resistance and resilience mechanisms. However, there is still a gap in the mechanistic understanding of key factors contributing to the stability of such an ecosystem service. Therefore we developed an integrated approach combining microcosm experiments, simulation models and ecological theory to directly make use of the strengths of these disciplines. In a continuous interplay process, data, hypotheses, and central questions are exchanged between disciplines to initiate new experiments and models to ultimately identify buffer mechanisms and factors providing functional stability. We focus on drying and rewetting-cycles in soil ecosystems, which are a major abiotic driver for bacterial activity. Functional recovery of the system was found to depend on different spatial processes in the computational model. In particular, bacterial motility is a prerequisite for biodegradation if either bacteria or substrate are heterogeneously distributed. Hence, laboratory experiments focussing on bacterial dispersal processes were conducted and confirmed this finding also for functional resistance. Obtained results will be incorporated into the model in the next step. Overall, the combination of computational modelling and laboratory experiments identified spatial processes as the main driving force for functional stability in the considered system, and has proved a powerful methodological approach.

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

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

Advances in heat conduction models and approaches for the prediction of lattice thermal conductivity of dielectric materials

NASA Astrophysics Data System (ADS)

Saikia, Banashree

2017-03-01

An overview of predominant theoretical models used for predicting the thermal conductivities of dielectric materials is given. The criteria used for different theoretical models are explained. This overview highlights a unified theory based on temperature-dependent thermal-conductivity theories, and a drifting of the equilibrium phonon distribution function due to normal three-phonon scattering processes causes transfer of phonon momentum to (a) the same phonon modes (KK-S model) and (b) across the phonon modes (KK-H model). Estimates of the lattice thermal conductivities of LiF and Mg2Sn for the KK-H model are presented graphically.

Models, theory structure and mechanisms in biochemistry: The case of allosterism.

PubMed

Alleva, Karina; Díez, José; Federico, Lucia

2017-06-01

From the perspective of the new mechanistic philosophy, it has been argued that explanatory causal mechanisms in some special sciences such as biochemistry and neurobiology cannot be captured by any useful notion of theory, or at least by any standard notion. The goal of this paper is to show that a model-theoretic notion of theory, and in particular the structuralist notion of a theory-net already applied to other unified explanatory theories, adequately suits the MWC allosteric mechanism explanatory set-up. We also argue, contra some mechanistic claims questioning the use of laws in biological explanations, that the theory reconstructed in this way essentially contains non-accidental regularities that qualify as laws, and that taking into account these lawful components, it is possible to explicate the unified character of the theory. Finally, we argue that, contrary to what some mechanists also claim, functional explanations that do not fully specify the mechanistic structure are not defective or incomplete in any relevant sense, and that functional components are perfectly explanatory. The conclusion is that, as some authors have emphasized in other fields (Walmsley 2008), particular elements of traditional approaches do not contradict but rather complement the new mechanist philosophy, and taken together they may offer a more complete understanding of special sciences and the variety of explanations they provide. Copyright © 2017 Elsevier Ltd. All rights reserved.

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

PubMed

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

2015-02-10

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

Conformal Field Theories in the Epsilon and 1/N Expansions

NASA Astrophysics Data System (ADS)

Fei, Lin

In this thesis, we study various conformal field theories in two different approximation schemes - the epsilon-expansion in dimensional continuation, and the large N expansion. We first propose a cubic theory in d = 6 - epsilon as the UV completion of the quartic scalar O(N) theory in d > 4. We study this theory to three-loop order and show that various operator dimensions are consistent with large-N results. This theory possesses an IR stable fixed point at real couplings for N > 1038, suggesting the existence of a perturbatively unitary interacting O(N) symmetric CFT in d = 5. Extending this model to Sp(N) symmetric theories, we find an interacting non-unitary CFT in d = 5. For the special case of Sp(2), the IR fixed point possesses an enhanced symmetry given by the supergroup OSp(1|2). We also observe that various operator dimensions of the Sp(2) theory match those from the 0-state Potts model. We provide a graph theoretic proof showing that the zero, two, and three-point functions in the Sp(2) model and the 0-state Potts model indeed match to all orders in perturbation theory, strongly suggesting their equivalence. We then study two fermionic theories in d = 2 + epsilon - the Gross-Neveu model and the Nambu-Jona-Lasinio model, together with their UV completions in d = 4 - epsilon given by the Gross-Neveu-Yukawa and the Nambu-Jona-Lasinio-Yukawa theories. We compute their sphere free energy and certain operator dimensions, passing all checks against large- N results. We use two sided Pade approximations with our epsilon-expansion results to obtain estimates of various quantities in the physical dimension d = 3. Finally, we provide evidence that the N=1 Gross-Neveu-Yukawa model which contains a 2-component Majorana fermion, and the N= 2 Nambu-Jona-Lasinion-Yukawa model which contains a 2-component Dirac fermion, both have emergent supersymmetry.

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.

Multigrid based First-Principles Molecular Dynamics

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

Fattebert, Jean-Luc; Osei-Kuffuor, Daniel; Dunn, Ian

2017-06-01

MGmol ls a First-Principles Molecular Dynamics code. It relies on the Born-Oppenheimer approximation and models the electronic structure using Density Functional Theory, either LDA or PBE. Norm-conserving pseudopotentials are used to model atomic cores.

Modeling evapotranspiration based on plant hydraulic theory can predict spatial variability across an elevation gradient and link to biogeochemical fluxes

NASA Astrophysics Data System (ADS)

Mackay, D. S.; Frank, J.; Reed, D.; Whitehouse, F.; Ewers, B. E.; Pendall, E.; Massman, W. J.; Sperry, J. S.

2012-04-01

In woody plant systems transpiration is often the dominant component of total evapotranspiration, and so it is key to understanding water and energy cycles. Moreover, transpiration is tightly coupled to carbon and nutrient fluxes, and so it is also vital to understanding spatial variability of biogeochemical fluxes. However, the spatial variability of transpiration and its links to biogeochemical fluxes, within- and among-ecosystems, has been a challenge to constrain because of complex feedbacks between physical and biological controls. Plant hydraulics provides an emerging theory with the rigor needed to develop testable hypotheses and build useful models for scaling these coupled fluxes from individual plants to regional scales. This theory predicts that vegetative controls over water, energy, carbon, and nutrient fluxes can be determined from the limitation of plant water transport through the soil-xylem-stomata pathway. Limits to plant water transport can be predicted from measurable plant structure and function (e.g., vulnerability to cavitation). We present a next-generation coupled transpiration-biogeochemistry model based on this emerging theory. The model, TREEScav, is capable of predicting transpiration, along with carbon and nutrient flows, constrained by plant structure and function. The model incorporates tightly coupled mechanisms of the demand and supply of water through the soil-xylem-stomata system, with the feedbacks to photosynthesis and utilizable carbohydrates. The model is evaluated by testing it against transpiration and carbon flux data along an elevation gradient of woody plants comprising sagebrush steppe, mid-elevation lodgepole pine forests, and subalpine spruce/fir forests in the Rocky Mountains. The model accurately predicts transpiration and carbon fluxes as measured from gas exchange, sap flux, and eddy covariance towers. The results of this work demonstrate that credible spatial predictions of transpiration and related biogeochemical fluxes will be possible at regional scales using relatively easily obtained vegetation structural and functional information.

Derivation of aerodynamic kernel functions

NASA Technical Reports Server (NTRS)

Dowell, E. H.; Ventres, C. S.

1973-01-01

The method of Fourier transforms is used to determine the kernel function which relates the pressure on a lifting surface to the prescribed downwash within the framework of Dowell's (1971) shear flow model. This model is intended to improve upon the potential flow aerodynamic model by allowing for the aerodynamic boundary layer effects neglected in the potential flow model. For simplicity, incompressible, steady flow is considered. The proposed method is illustrated by deriving known results from potential flow theory.

Density-functional theory applied to d- and f-electron systems

NASA Astrophysics Data System (ADS)

Wu, Xueyuan

Density functional theory (DFT) has been applied to study the electronic and geometric structures of prototype d- and f-electron systems. For the d-electron system, all electron DFT with gradient corrections to the exchange and correlation functionals has been used to investigate the properties of small neutral and cationic vanadium clusters. Results are in good agreement with available experimental and other theoretical data. For the f-electron system, a hybrid DFT, namely, B3LYP (Becke's 3-parameter hybrid functional using the correlation functional of Lee, Yang and Parr) with relativistic effective core potentials and cluster models has been applied to investigate the nature of chemical bonding of both the bulk and the surfaces of plutonium monoxide and dioxide. Using periodic models, the electronic and geometric structures of PuO2 and its (110) surface, as well as water adsorption on this surface have also been investigated using DFT in both local density approximation (LDA) and generalized gradient approximation (GGA) formalisms.

Electrocatalysis of borohydride oxidation: a review of density functional theory approach combined with experimental validation.

PubMed

Escaño, Mary Clare Sison; Arevalo, Ryan Lacdao; Gyenge, Elod; Kasai, Hideaki

2014-09-03

The electrocatalysis of borohydride oxidation is a complex, up-to-eight-electron transfer process, which is essential for development of efficient direct borohydride fuel cells. Here we review the progress achieved by density functional theory (DFT) calculations in explaining the adsorption of BH4(-) on various catalyst surfaces, with implications for electrocatalyst screening and selection. Wherever possible, we correlate the theoretical predictions with experimental findings, in order to validate the proposed models and to identify potential directions for further advancements.

Electrocatalysis of borohydride oxidation: a review of density functional theory approach combined with experimental validation

NASA Astrophysics Data System (ADS)

Sison Escaño, Mary Clare; Lacdao Arevalo, Ryan; Gyenge, Elod; Kasai, Hideaki

2014-09-01

The electrocatalysis of borohydride oxidation is a complex, up-to-eight-electron transfer process, which is essential for development of efficient direct borohydride fuel cells. Here we review the progress achieved by density functional theory (DFT) calculations in explaining the adsorption of BH4- on various catalyst surfaces, with implications for electrocatalyst screening and selection. Wherever possible, we correlate the theoretical predictions with experimental findings, in order to validate the proposed models and to identify potential directions for further advancements.

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.

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.

The motivation for drug abuse treatment: testing cognitive and 12-step theories.

PubMed

Bell, D C; Montoya, I D; Richard, A J; Dayton, C A

1998-11-01

The purpose of this paper is to evaluate two models of behavior change: cognitive theory and 12-step theory. Research subjects were drawn from three separate, but parallel, samples of adults. The first sample consisted of out-of-treatment chronic drug users, the second consisted of drug users who had applied for treatment at a publicly funded multiple-provider drug treatment facility, and the third consisted of drug users who had applied for treatment at an intensive outpatient program for crack cocaine users. Cognitive theory was supported. Study participants applying for drug abuse treatment reported a higher level of perceived problem severity and a higher level of cognitive functioning than out-of-treatment drug users. Two hypotheses drawn from 12-step theory were not supported. Treatment applicants had more positive emotional functioning than out-of-treatment drug users, and one treatment-seeking sample had higher self-esteem.

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.

Unified path integral approach to theories of diffusion-influenced reactions

NASA Astrophysics Data System (ADS)

Prüstel, Thorsten; Meier-Schellersheim, Martin

2017-08-01

Building on mathematical similarities between quantum mechanics and theories of diffusion-influenced reactions, we develop a general approach for computational modeling of diffusion-influenced reactions that is capable of capturing not only the classical Smoluchowski picture but also alternative theories, as is here exemplified by a volume reactivity model. In particular, we prove the path decomposition expansion of various Green's functions describing the irreversible and reversible reaction of an isolated pair of molecules. To this end, we exploit a connection between boundary value and interaction potential problems with δ - and δ'-function perturbation. We employ a known path-integral-based summation of a perturbation series to derive a number of exact identities relating propagators and survival probabilities satisfying different boundary conditions in a unified and systematic manner. Furthermore, we show how the path decomposition expansion represents the propagator as a product of three factors in the Laplace domain that correspond to quantities figuring prominently in stochastic spatially resolved simulation algorithms. This analysis will thus be useful for the interpretation of current and the design of future algorithms. Finally, we discuss the relation between the general approach and the theory of Brownian functionals and calculate the mean residence time for the case of irreversible and reversible reactions.

Density functional theory for the description of spherical non-associating monomers in confined media using the SAFT-VR equation of state and weighted density approximations.

PubMed

Malheiro, Carine; Mendiboure, Bruno; Plantier, Frédéric; Blas, Felipe J; Miqueu, Christelle

2014-04-07

As a first step of an ongoing study of thermodynamic properties and adsorption of complex fluids in confined media, we present a new theoretical description for spherical monomers using the Statistical Associating Fluid Theory for potential of Variable Range (SAFT-VR) and a Non-Local Density Functional Theory (NLDFT) with Weighted Density Approximations (WDA). The well-known Modified Fundamental Measure Theory is used to describe the inhomogeneous hard-sphere contribution as a reference for the monomer and two WDA approaches are developed for the dispersive terms from the high-temperature Barker and Henderson perturbation expansion. The first approach extends the dispersive contributions using the scalar and vector weighted densities introduced in the Fundamental Measure Theory (FMT) and the second one uses a coarse-grained (CG) approach with a unique weighted density. To test the accuracy of this new NLDFT/SAFT-VR coupling, the two versions of the theoretical model are compared with Grand Canonical Monte Carlo (GCMC) molecular simulations using the same molecular model. Only the version with the "CG" approach for the dispersive terms provides results in excellent agreement with GCMC calculations in a wide range of conditions while the "FMT" extension version gives a good representation solely at low pressures. Hence, the "CG" version of the theoretical model is used to reproduce methane adsorption isotherms in a Carbon Molecular Sieve and compared with experimental data after a characterization of the material. The whole results show an excellent agreement between modeling and experiments. Thus, through a complete and consistent comparison both with molecular simulations and with experimental data, the NLDFT/SAFT-VR theory has been validated for the description of monomers.

Oscillations and Rolling for Duffing's Equation

NASA Astrophysics Data System (ADS)

Aref'eva, I. Ya.; Piskovskiy, E. V.; Volovich, I. V.

2013-01-01

The Duffing equation has been used to model nonlinear dynamics not only in mechanics and electronics but also in biology and in neurology for the brain process modeling. Van der Pol's method is often used in nonlinear dynamics to improve perturbation theory results when describing small oscillations. However, in some other problems of nonlinear dynamics particularly in case of Duffing-Higgs equation in field theory, for the Einsten-Friedmann equations in cosmology and for relaxation processes in neurology not only small oscillations regime is of interest but also the regime of slow rolling. In the present work a method for approximate solution to nonlinear dynamics equations in the rolling regime is developed. It is shown that in order to improve perturbation theory in the rolling regime it turns out to be effective to use an expansion in hyperbolic functions instead of trigonometric functions as it is done in van der Pol's method in case of small oscillations. In particular the Duffing equation in the rolling regime is investigated using solution expressed in terms of elliptic functions. Accuracy of obtained approximation is estimated. The Duffing equation with dissipation is also considered.

Dynamics of modularity of neural activity in the brain during development

NASA Astrophysics Data System (ADS)

Deem, Michael; Chen, Man

2014-03-01

Theory suggests that more modular systems can have better response functions at short times. This theory suggests that greater cognitive performance may be achieved for more modular neural activity, and that modularity of neural activity may, therefore, likely increase with development in children. We study the relationship between age and modularity of brain neural activity in developing children. The value of modularity calculated from fMRI data is observed to increase during childhood development and peak in young adulthood. We interpret these results as evidence of selection for plasticity in the cognitive function of the human brain. We present a model to illustrate how modularity can provide greater cognitive performance at short times and enhance fast, low-level, automatic cognitive processes. Conversely, high-level, effortful, conscious cognitive processes may not benefit from modularity. We use quasispecies theory to predict how the average modularity evolves with age, given a fitness function extracted from the model. We suggest further experiments exploring the effect of modularity on cognitive performance and suggest that modularity may be a potential biomarker for injury, rehabilitation, or disease.

PDF-based heterogeneous multiscale filtration model.

PubMed

Gong, Jian; Rutland, Christopher J

2015-04-21

Motivated by modeling of gasoline particulate filters (GPFs), a probability density function (PDF) based heterogeneous multiscale filtration (HMF) model is developed to calculate filtration efficiency of clean particulate filters. A new methodology based on statistical theory and classic filtration theory is developed in the HMF model. Based on the analysis of experimental porosimetry data, a pore size probability density function is introduced to represent heterogeneity and multiscale characteristics of the porous wall. The filtration efficiency of a filter can be calculated as the sum of the contributions of individual collectors. The resulting HMF model overcomes the limitations of classic mean filtration models which rely on tuning of the mean collector size. Sensitivity analysis shows that the HMF model recovers the classical mean model when the pore size variance is very small. The HMF model is validated by fundamental filtration experimental data from different scales of filter samples. The model shows a good agreement with experimental data at various operating conditions. The effects of the microstructure of filters on filtration efficiency as well as the most penetrating particle size are correctly predicted by the model.

Minimal Cohomological Model of a Scalar Field on a Riemannian Manifold

NASA Astrophysics Data System (ADS)

Arkhipov, V. V.

2018-04-01

Lagrangians of the field-theory model of a scalar field are considered as 4-forms on a Riemannian manifold. The model is constructed on the basis of the Hodge inner product, this latter being an analog of the scalar product of two functions. Including the basis fields in the action of the terms with tetrads makes it possible to reproduce the Klein-Gordon equation and the Maxwell equations, and also the Einstein-Hilbert action. We conjecture that the principle of construction of the Lagrangians as 4-forms can give a criterion restricting possible forms of the field-theory models.

Theory of agent-based market models with controlled levels of greed and anxiety

NASA Astrophysics Data System (ADS)

Papadopoulos, P.; Coolen, A. C. C.

2010-01-01

We use generating functional analysis to study minority-game-type market models with generalized strategy valuation updates that control the psychology of agents' actions. The agents' choice between trend-following and contrarian trading, and their vigor in each, depends on the overall state of the market. Even in 'fake history' models, the theory now involves an effective overall bid process (coupled to the effective agent process) which can exhibit profound remanence effects and new phase transitions. For some models the bid process can be solved directly, others require Maxwell-construction-type approximations.

Thermospheric dynamics - A system theory approach

NASA Technical Reports Server (NTRS)

Codrescu, M.; Forbes, J. M.; Roble, R. G.

1990-01-01

A system theory approach to thermospheric modeling is developed, based upon a linearization method which is capable of preserving nonlinear features of a dynamical system. The method is tested using a large, nonlinear, time-varying system, namely the thermospheric general circulation model (TGCM) of the National Center for Atmospheric Research. In the linearized version an equivalent system, defined for one of the desired TGCM output variables, is characterized by a set of response functions that is constructed from corresponding quasi-steady state and unit sample response functions. The linearized version of the system runs on a personal computer and produces an approximation of the desired TGCM output field height profile at a given geographic location.

Nonlocality and Short-Range Wetting Phenomena

NASA Astrophysics Data System (ADS)

Parry, A. O.; Romero-Enrique, J. M.; Lazarides, A.

2004-08-01

We propose a nonlocal interfacial model for 3D short-range wetting at planar and nonplanar walls. The model is characterized by a binding-potential functional depending only on the bulk Ornstein-Zernike correlation function, which arises from different classes of tubelike fluctuations that connect the interface and the substrate. The theory provides a physical explanation for the origin of the effective position-dependent stiffness and binding potential in approximate local theories and also obeys the necessary classical wedge covariance relationship between wetting and wedge filling. Renormalization group and computer simulation studies reveal the strong nonperturbative influence of nonlocality at critical wetting, throwing light on long-standing theoretical problems regarding the order of the phase transition.

Nonlocality and short-range wetting phenomena.

PubMed

Parry, A O; Romero-Enrique, J M; Lazarides, A

2004-08-20

We propose a nonlocal interfacial model for 3D short-range wetting at planar and nonplanar walls. The model is characterized by a binding-potential functional depending only on the bulk Ornstein-Zernike correlation function, which arises from different classes of tubelike fluctuations that connect the interface and the substrate. The theory provides a physical explanation for the origin of the effective position-dependent stiffness and binding potential in approximate local theories and also obeys the necessary classical wedge covariance relationship between wetting and wedge filling. Renormalization group and computer simulation studies reveal the strong nonperturbative influence of nonlocality at critical wetting, throwing light on long-standing theoretical problems regarding the order of the phase transition.

Framework for scalable adsorbate–adsorbate interaction models

DOE PAGES

Hoffmann, Max J.; Medford, Andrew J.; Bligaard, Thomas

2016-06-02

Here, we present a framework for physically motivated models of adsorbate–adsorbate interaction between small molecules on transition and coinage metals based on modifications to the substrate electronic structure due to adsorption. We use this framework to develop one model for transition and one for coinage metal surfaces. The models for transition metals are based on the d-band center position, and the models for coinage metals are based on partial charges. The models require no empirical parameters, only two first-principles calculations per adsorbate as input, and therefore scale linearly with the number of reaction intermediates. By theory to theory comparison withmore » explicit density functional theory calculations over a wide range of adsorbates and surfaces, we show that the root-mean-squared error for differential adsorption energies is less than 0.2 eV for up to 1 ML coverage.« less

On consciousness, resting state fMRI, and neurodynamics

PubMed Central

2010-01-01

Background During the last years, functional magnetic resonance imaging (fMRI) of the brain has been introduced as a new tool to measure consciousness, both in a clinical setting and in a basic neurocognitive research. Moreover, advanced mathematical methods and theories have arrived the field of fMRI (e.g. computational neuroimaging), and functional and structural brain connectivity can now be assessed non-invasively. Results The present work deals with a pluralistic approach to "consciousness'', where we connect theory and tools from three quite different disciplines: (1) philosophy of mind (emergentism and global workspace theory), (2) functional neuroimaging acquisitions, and (3) theory of deterministic and statistical neurodynamics – in particular the Wilson-Cowan model and stochastic resonance. Conclusions Based on recent experimental and theoretical work, we believe that the study of large-scale neuronal processes (activity fluctuations, state transitions) that goes on in the living human brain while examined with functional MRI during "resting state", can deepen our understanding of graded consciousness in a clinical setting, and clarify the concept of "consiousness" in neurocognitive and neurophilosophy research. PMID:20522270

Dynamical mean-field theory on the real-frequency axis: p -d hybridization and atomic physics in SrMnO3

NASA Astrophysics Data System (ADS)

Bauernfeind, Daniel; Triebl, Robert; Zingl, Manuel; Aichhorn, Markus; Evertz, Hans Gerd

2018-03-01

We investigate the electronic structure of SrMnO3 with density functional theory plus dynamical mean-field theory (DMFT). Within this scheme the selection of the correlated subspace and the construction of the corresponding Wannier functions is a crucial step. Due to the crystal-field splitting of the Mn-3 d orbitals and their separation from the O -2 p bands, SrMnO3 is a material where on first sight a three-band d -only model should be sufficient. However, in the present work we demonstrate that the resulting spectrum is considerably influenced by the number of correlated orbitals and the number of bands included in the Wannier function construction. For example, in a d -d p model we observe a splitting of the t2 g lower Hubbard band into a more complex spectral structure, not observable in d -only models. To illustrate these high-frequency differences we employ the recently developed fork tensor product state (FTPS) impurity solver, as it provides the necessary spectral resolution on the real-frequency axis. We find that the spectral structure of a five-band d -d p model is in good agreement with PES and XAS experiments. Our results demonstrate that the FTPS solver is capable of performing full five-band DMFT calculations directly on the real-frequency axis.

Integrating Incremental Learning and Episodic Memory Models of the Hippocampal Region

ERIC Educational Resources Information Center

Meeter, M.; Myers, C. E.; Gluck, M. A.

2005-01-01

By integrating previous computational models of corticohippocampal function, the authors develop and test a unified theory of the neural substrates of familiarity, recollection, and classical conditioning. This approach integrates models from 2 traditions of hippocampal modeling, those of episodic memory and incremental learning, by drawing on an…

Hall viscosity of hierarchical quantum Hall states

NASA Astrophysics Data System (ADS)

Fremling, M.; Hansson, T. H.; Suorsa, J.

2014-03-01

Using methods based on conformal field theory, we construct model wave functions on a torus with arbitrary flat metric for all chiral states in the abelian quantum Hall hierarchy. These functions have no variational parameters, and they transform under the modular group in the same way as the multicomponent generalizations of the Laughlin wave functions. Assuming the absence of Berry phases upon adiabatic variations of the modular parameter τ, we calculate the quantum Hall viscosity and find it to be in agreement with the formula, given by Read, which relates the viscosity to the average orbital spin of the electrons. For the filling factor ν =2/5 Jain state, which is at the second level in the hierarchy, we compare our model wave function with the numerically obtained ground state of the Coulomb interaction Hamiltonian in the lowest Landau level, and find very good agreement in a large region of the complex τ plane. For the same example, we also numerically compute the Hall viscosity and find good agreement with the analytical result for both the model wave function and the numerically obtained Coulomb wave function. We argue that this supports the notion of a generalized plasma analogy that would ensure that wave functions obtained using the conformal field theory methods do not acquire Berry phases upon adiabatic evolution.

Mathematical modeling of the aerodynamic characteristics in flight dynamics

NASA Technical Reports Server (NTRS)

Tobak, M.; Chapman, G. T.; Schiff, L. B.

1984-01-01

Basic concepts involved in the mathematical modeling of the aerodynamic response of an aircraft to arbitrary maneuvers are reviewed. The original formulation of an aerodynamic response in terms of nonlinear functionals is shown to be compatible with a derivation based on the use of nonlinear functional expansions. Extensions of the analysis through its natural connection with ideas from bifurcation theory are indicated.

Cumulative Risk Disparities in Children's Neurocognitive Functioning: A Developmental Cascade Model

ERIC Educational Resources Information Center

Wade, Mark; Browne, Dillon T.; Plamondon, Andre; Daniel, Ella; Jenkins, Jennifer M.

2016-01-01

The current longitudinal study examined the role of cumulative social risk on children's theory of mind (ToM) and executive functioning (EF) across early development. Further, we also tested a cascade model of development in which children's social cognition at 18 months was hypothesized to predict ToM and EF at age 4.5 through intermediary…

Darwinian Theory, Functionalism, and the First American Psychological Revolution

ERIC Educational Resources Information Center

Green, Christopher D.

2009-01-01

American functionalist psychology constituted an effort to model scientific psychology on the successes of English evolutionary theory. In part it was a response to the stagnation of Wundt's psychological research program, which had been grounded in German experimental physiology. In part it was an attempt to make psychology more appealing within…

Cluster Analysis for Cognitive Diagnosis: Theory and Applications

ERIC Educational Resources Information Center

Chiu, Chia-Yi; Douglas, Jeffrey A.; Li, Xiaodong

2009-01-01

Latent class models for cognitive diagnosis often begin with specification of a matrix that indicates which attributes or skills are needed for each item. Then by imposing restrictions that take this into account, along with a theory governing how subjects interact with items, parametric formulations of item response functions are derived and…

After 80 Years of G is Testing Going to H?

ERIC Educational Resources Information Center

Thorndike, Robert L.

The general ability factor (G), as enunciated by Charles Spearman in the model of cognitive functioning, has been the foundation of psychometric theory and test making practices for 80 years. Through these decades, some psychologists disagreed with this theory, especially Godfrey Thompson and E. L. Thorndike. Nevertheless, various aptitude tests…

Value Transmissions between Parents and Children: Gender and Developmental Phase as Transmission Belts

ERIC Educational Resources Information Center

Roest, Annette M. C.; Dubas, Judith Semon; Gerris, Jan R. M.

2010-01-01

This study applied the gender role model of socialization theory, the developmental aging theory, and the topic salience perspective to the investigation of parent-child value transmissions. Specifically, we examined whether the bi-directionality and selectivity of value transmissions differed as a function of parents' and children's gender and…

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.

A physical model study of scattering of waves by aligned cracks: Comparison between experiment and theory

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

Ass'ad, J.M.; McDonald, J.A.; Kusky, T.M.

1993-04-01

An approximation to plane-wave propagation through a composite material is examined using a physical model with oriented but randomly distributed penny-shaped rubber inclusions within an isotropic epoxy resin matrix. A pulse transmission method is used to determine velocities of shear and compressional waves as a function of angle of incidence and crack density. The experimental and theoretical results of Hudson were compared and limitations within the crack parameters used in this study have been determined. Results from both polarized shear waves (S1, S2) compare favorably with the theory for a composite with up to 7% crack density, but theory andmore » experiment diverge at higher crack densities. On the other hand, compressional-wave velocities at low crack densities (1% and 3%) compare favorably with the theory. It is also shown that the velocity ratio V[sub p]/V[sub s] for two extreme cases, i.e. propagation normal and parallel to the cracks, as a function of crack density and porosity, has a strong directional dependence.« less

Critical asymmetry in renormalization group theory for fluids.

PubMed

Zhao, Wei; Wu, Liang; Wang, Long; Li, Liyan; Cai, Jun

2013-06-21

The renormalization-group (RG) approaches for fluids are employed to investigate critical asymmetry of vapour-liquid equilibrium (VLE) of fluids. Three different approaches based on RG theory for fluids are reviewed and compared. RG approaches are applied to various fluid systems: hard-core square-well fluids of variable ranges, hard-core Yukawa fluids, and square-well dimer fluids and modelling VLE of n-alkane molecules. Phase diagrams of simple model fluids and alkanes described by RG approaches are analyzed to assess the capability of describing the VLE critical asymmetry which is suggested in complete scaling theory. Results of thermodynamic properties obtained by RG theory for fluids agree with the simulation and experimental data. Coexistence diameters, which are smaller than the critical densities, are found in the RG descriptions of critical asymmetries of several fluids. Our calculation and analysis show that the approach coupling local free energy with White's RG iteration which aims to incorporate density fluctuations into free energy is not adequate for VLE critical asymmetry due to the inadequate order parameter and the local free energy functional used in the partition function.

The Role of Aspiration Level in Risky Choice: A Comparison of Cumulative Prospect Theory and SP/A Theory.

PubMed

Lopes; Oden

1999-06-01

In recent years, descriptive models of risky choice have incorporated features that reflect the importance of particular outcome values in choice. Cumulative prospect theory (CPT) does this by inserting a reference point in the utility function. SP/A (security-potential/aspiration) theory uses aspiration level as a second criterion in the choice process. Experiment 1 compares the ability of the CPT and SP/A models to account for the same within-subjects data set and finds in favor of SP/A. Experiment 2 replicates the main finding of Experiment 1 in a between-subjects design. The final discussion brackets the SP/A result by showing the impact on fit of both decreasing and increasing the number of free parameters. We also suggest how the SP/A approach might be useful in modeling investment decision making in a descriptively more valid way and conclude with comments on the relation between descriptive and normative theories of risky choice. Copyright 1999 Academic Press.

Observations of a free-energy source for intense electrostatic waves. [in upper atmosphere near upper hybrid resonance frequency

NASA Technical Reports Server (NTRS)

Kurth, W. S.; Frank, L. A.; Gurnett, D. A.; Burek, B. G.; Ashour-Abdalla, M.

1980-01-01

Significant progress has been made in understanding intense electrostatic waves near the upper hybrid resonance frequency in terms of the theory of multiharmonic cyclotron emission using a classical loss-cone distribution function as a model. Recent observations by Hawkeye 1 and GEOS 1 have verified the existence of loss-cone distributions in association with the intense electrostatic wave events, however, other observations by Hawkeye and ISEE have indicated that loss cones are not always observable during the wave events, and in fact other forms of free energy may also be responsible for the instability. Now, for the first time, a positively sloped feature in the perpendicular distribution function has been uniquely identified with intense electrostatic wave activity. Correspondingly, we suggest that the theory is flexible under substantial modifications of the model distribution function.

Active vibration control of functionally graded beams with piezoelectric layers based on higher order shear deformation theory

NASA Astrophysics Data System (ADS)

Bendine, K.; Boukhoulda, F. B.; Nouari, M.; Satla, Z.

2016-12-01

This paper reports on a study of active vibration control of functionally graded beams with upper and lower surface-bonded piezoelectric layers. The model is based on higher-order shear deformation theory and implemented using the finite element method (FEM). The proprieties of the functionally graded beam (FGB) are graded along the thickness direction. The piezoelectric actuator provides a damping effect on the FGB by means of a velocity feedback control algorithm. A Matlab program has been developed for the FGB model and compared with ANSYS APDL. Using Newmark's method numerical solutions are obtained for the dynamic equations of FGB with piezoelectric layers. Numerical results show the effects of the constituent volume fraction and the influence the feedback control gain on the frequency and dynamic response of FGBs.

Three-Point Functions in c≤1 Liouville Theory and Conformal Loop Ensembles.

PubMed

Ikhlef, Yacine; Jacobsen, Jesper Lykke; Saleur, Hubert

2016-04-01

The possibility of extending the Liouville conformal field theory from values of the central charge c≥25 to c≤1 has been debated for many years in condensed matter physics as well as in string theory. It was only recently proven that such an extension-involving a real spectrum of critical exponents as well as an analytic continuation of the Dorn-Otto-Zamolodchikov-Zamolodchikov formula for three-point couplings-does give rise to a consistent theory. We show in this Letter that this theory can be interpreted in terms of microscopic loop models. We introduce in particular a family of geometrical operators, and, using an efficient algorithm to compute three-point functions from the lattice, we show that their operator algebra corresponds exactly to that of vertex operators V_{α[over ^]} in c≤1 Liouville theory. We interpret geometrically the limit α[over ^]→0 of V_{α[over ^]} and explain why it is not the identity operator (despite having conformal weight Δ=0).

Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice–Ramsperger–Kassel theory

PubMed Central

Bao, Junwei Lucas; Zhang, Xin

2016-01-01

Bond dissociation is a fundamental chemical reaction, and the first principles modeling of the kinetics of dissociation reactions with a monotonically increasing potential energy along the dissociation coordinate presents a challenge not only for modern electronic structure methods but also for kinetics theory. In this work, we use multifaceted variable-reaction-coordinate variational transition-state theory (VRC-VTST) to compute the high-pressure limit dissociation rate constant of tetrafluoroethylene (C2F4), in which the potential energies are computed by direct dynamics with the M08-HX exchange correlation functional. To treat the pressure dependence of the unimolecular rate constants, we use the recently developed system-specific quantum Rice–Ramsperger–Kassel theory. The calculations are carried out by direct dynamics using an exchange correlation functional validated against calculations that go beyond coupled-cluster theory with single, double, and triple excitations. Our computed dissociation rate constants agree well with the recent experimental measurements. PMID:27834727

Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory.

PubMed

Bao, Junwei Lucas; Zhang, Xin; Truhlar, Donald G

2016-11-29

Bond dissociation is a fundamental chemical reaction, and the first principles modeling of the kinetics of dissociation reactions with a monotonically increasing potential energy along the dissociation coordinate presents a challenge not only for modern electronic structure methods but also for kinetics theory. In this work, we use multifaceted variable-reaction-coordinate variational transition-state theory (VRC-VTST) to compute the high-pressure limit dissociation rate constant of tetrafluoroethylene (C 2 F 4 ), in which the potential energies are computed by direct dynamics with the M08-HX exchange correlation functional. To treat the pressure dependence of the unimolecular rate constants, we use the recently developed system-specific quantum Rice-Ramsperger-Kassel theory. The calculations are carried out by direct dynamics using an exchange correlation functional validated against calculations that go beyond coupled-cluster theory with single, double, and triple excitations. Our computed dissociation rate constants agree well with the recent experimental measurements.

Subgrid-scale scalar flux modelling based on optimal estimation theory and machine-learning procedures

NASA Astrophysics Data System (ADS)

Vollant, A.; Balarac, G.; Corre, C.

2017-09-01

New procedures are explored for the development of models in the context of large eddy simulation (LES) of a passive scalar. They rely on the combination of the optimal estimator theory with machine-learning algorithms. The concept of optimal estimator allows to identify the most accurate set of parameters to be used when deriving a model. The model itself can then be defined by training an artificial neural network (ANN) on a database derived from the filtering of direct numerical simulation (DNS) results. This procedure leads to a subgrid scale model displaying good structural performance, which allows to perform LESs very close to the filtered DNS results. However, this first procedure does not control the functional performance so that the model can fail when the flow configuration differs from the training database. Another procedure is then proposed, where the model functional form is imposed and the ANN used only to define the model coefficients. The training step is a bi-objective optimisation in order to control both structural and functional performances. The model derived from this second procedure proves to be more robust. It also provides stable LESs for a turbulent plane jet flow configuration very far from the training database but over-estimates the mixing process in that case.

Uncertainty quantification for nuclear density functional theory and information content of new measurements

DOE PAGES

McDonnell, J. D.; Schunck, N.; Higdon, D.; ...

2015-03-24

Statistical tools of uncertainty quantification can be used to assess the information content of measured observables with respect to present-day theoretical models, to estimate model errors and thereby improve predictive capability, to extrapolate beyond the regions reached by experiment, and to provide meaningful input to applications and planned measurements. To showcase new opportunities offered by such tools, we make a rigorous analysis of theoretical statistical uncertainties in nuclear density functional theory using Bayesian inference methods. By considering the recent mass measurements from the Canadian Penning Trap at Argonne National Laboratory, we demonstrate how the Bayesian analysis and a direct least-squaresmore » optimization, combined with high-performance computing, can be used to assess the information content of the new data with respect to a model based on the Skyrme energy density functional approach. Employing the posterior probability distribution computed with a Gaussian process emulator, we apply the Bayesian framework to propagate theoretical statistical uncertainties in predictions of nuclear masses, two-neutron dripline, and fission barriers. Overall, we find that the new mass measurements do not impose a constraint that is strong enough to lead to significant changes in the model parameters. In addition, the example discussed in this study sets the stage for quantifying and maximizing the impact of new measurements with respect to current modeling and guiding future experimental efforts, thus enhancing the experiment-theory cycle in the scientific method.« less

Uncertainty quantification for nuclear density functional theory and information content of new measurements

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

McDonnell, J. D.; Schunck, N.; Higdon, D.

2015-03-24

Statistical tools of uncertainty quantification can be used to assess the information content of measured observables with respect to present-day theoretical models, to estimate model errors and thereby improve predictive capability, to extrapolate beyond the regions reached by experiment, and to provide meaningful input to applications and planned measurements. To showcase new opportunities offered by such tools, we make a rigorous analysis of theoretical statistical uncertainties in nuclear density functional theory using Bayesian inference methods. By considering the recent mass measurements from the Canadian Penning Trap at Argonne National Laboratory, we demonstrate how the Bayesian analysis and a direct least-squaresmore » optimization, combined with high-performance computing, can be used to assess the information content of the new data with respect to a model based on the Skyrme energy density functional approach. Employing the posterior probability distribution computed with a Gaussian process emulator, we apply the Bayesian framework to propagate theoretical statistical uncertainties in predictions of nuclear masses, two-neutron dripline, and fission barriers. Overall, we find that the new mass measurements do not impose a constraint that is strong enough to lead to significant changes in the model parameters. As a result, the example discussed in this study sets the stage for quantifying and maximizing the impact of new measurements with respect to current modeling and guiding future experimental efforts, thus enhancing the experiment-theory cycle in the scientific method.« less

Simulating single word processing in the classic aphasia syndromes based on the Wernicke-Lichtheim-Geschwind theory.

PubMed

Weems, Scott A; Reggia, James A

2006-09-01

The Wernicke-Lichtheim-Geschwind (WLG) theory of the neurobiological basis of language is of great historical importance, and it continues to exert a substantial influence on most contemporary theories of language in spite of its widely recognized limitations. Here, we suggest that neurobiologically grounded computational models based on the WLG theory can provide a deeper understanding of which of its features are plausible and where the theory fails. As a first step in this direction, we created a model of the interconnected left and right neocortical areas that are most relevant to the WLG theory, and used it to study visual-confrontation naming, auditory repetition, and auditory comprehension performance. No specific functionality is assigned a priori to model cortical regions, other than that implicitly present due to their locations in the cortical network and a higher learning rate in left hemisphere regions. Following learning, the model successfully simulates confrontation naming and word repetition, and acquires a unique internal representation in parietal regions for each named object. Simulated lesions to the language-dominant cortical regions produce patterns of single word processing impairment reminiscent of those postulated historically in the classic aphasia syndromes. These results indicate that WLG theory, instantiated as a simple interconnected network of model neocortical regions familiar to any neuropsychologist/neurologist, captures several fundamental "low-level" aspects of neurobiological word processing and their impairment in aphasia.

Beta functions in Chirally deformed supersymmetric sigma models in two dimensions

NASA Astrophysics Data System (ADS)

Vainshtein, Arkady

2016-10-01

We study two-dimensional sigma models where the chiral deformation diminished the original 𝒩 = (2, 2) supersymmetry to the chiral one, 𝒩 = (0, 2). Such heterotic models were discovered previously on the world sheet of non-Abelian stringy solitons supported by certain four-dimensional 𝒩 = 1 theories. We study geometric aspects and holomorphic properties of these models, and derive a number of exact expressions for the β functions in terms of the anomalous dimensions analogous to the NSVZ β function in four-dimensional Yang-Mills. Instanton calculus provides a straightforward method for the derivation.

Beta Functions in Chirally Deformed Supersymmetric Sigma Models in Two Dimensions

NASA Astrophysics Data System (ADS)

Vainshtein, Arkady

We study two-dimensional sigma models where the chiral deformation diminished the original 𝒩 =(2, 2) supersymmetry to the chiral one, 𝒩 =(0, 2). Such heterotic models were discovered previously on the world sheet of non-Abelian stringy solitons supported by certain four-dimensional 𝒩 = 1 theories. We study geometric aspects and holomorphic properties of these models, and derive a number of exact expressions for the β functions in terms of the anomalous dimensions analogous to the NSVZ β function in four-dimensional Yang-Mills. Instanton calculus provides a straightforward method for the derivation.

Statistical self-similarity of width function maxima with implications to floods

USGS Publications Warehouse

Veitzer, S.A.; Gupta, V.K.

2001-01-01

Recently a new theory of random self-similar river networks, called the RSN model, was introduced to explain empirical observations regarding the scaling properties of distributions of various topologic and geometric variables in natural basins. The RSN model predicts that such variables exhibit statistical simple scaling, when indexed by Horton-Strahler order. The average side tributary structure of RSN networks also exhibits Tokunaga-type self-similarity which is widely observed in nature. We examine the scaling structure of distributions of the maximum of the width function for RSNs for nested, complete Strahler basins by performing ensemble simulations. The maximum of the width function exhibits distributional simple scaling, when indexed by Horton-Strahler order, for both RSNs and natural river networks extracted from digital elevation models (DEMs). We also test a powerlaw relationship between Horton ratios for the maximum of the width function and drainage areas. These results represent first steps in formulating a comprehensive physical statistical theory of floods at multiple space-time scales for RSNs as discrete hierarchical branching structures. ?? 2001 Published by Elsevier Science Ltd.

Light bending in F [ g (□) R ] extended gravity theories

NASA Astrophysics Data System (ADS)

Giacchini, Breno L.; Shapiro, Ilya L.

2018-05-01

We show that in the weak field limit the light deflection alone cannot distinguish between different R + F [ g (□) R ] models of gravity, where F and g are arbitrary functions. This does not imply, however, that in all these theories an observer will see the same deflection angle. Owed to the need to calibrate the Newton constant, the deflection angle may be model-dependent after all necessary types of measurements are taken into account.

Unitarity violation in noninteger dimensional Gross-Neveu-Yukawa model

NASA Astrophysics Data System (ADS)

Ji, Yao; Kelly, Michael

2018-05-01

We construct an explicit example of unitarity violation in fermionic quantum field theories in noninteger dimensions. We study the two-point correlation function of four-fermion operators. We compute the one-loop anomalous dimensions of these operators in the Gross-Neveu-Yukawa model. We find that at one-loop order, the four-fermion operators split into three classes with one class having negative norms. This implies that the theory violates unitarity, following the definition in Ref. [1].

Principles of Design for High Performing Organizations: An Assessment of the State of the Field of Organizational Design Research

DTIC Science & Technology

1994-03-01

asked whether the planned structure considered (a) all objectives, (b) all functions, (c) all relevant units of analysis such as the plant , the...literature and provides an integrative model of design for high perfor-ming organizations. The model is based on an analysis of current theories of...important midrange theories underlie much of the work on organizational analysis . 0 Systems Approaches. These approaches emphasize the rational, goal

Glueball spectra from a matrix model of pure Yang-Mills theory

NASA Astrophysics Data System (ADS)

Acharyya, Nirmalendu; Balachandran, A. P.; Pandey, Mahul; Sanyal, Sambuddha; Vaidya, Sachindeo

2018-05-01

We present variational estimates for the low-lying energies of a simple matrix model that approximates SU(3) Yang-Mills theory on a three-sphere of radius R. By fixing the ground state energy, we obtain the (integrated) renormalization group (RG) equation for the Yang-Mills coupling g as a function of R. This RG equation allows to estimate the mass of other glueball states, which we find to be in excellent agreement with lattice simulations.

Modelling and finite-time stability analysis of psoriasis pathogenesis

NASA Astrophysics Data System (ADS)

Oza, Harshal B.; Pandey, Rakesh; Roper, Daniel; Al-Nuaimi, Yusur; Spurgeon, Sarah K.; Goodfellow, Marc

2017-08-01

A new systems model of psoriasis is presented and analysed from the perspective of control theory. Cytokines are treated as actuators to the plant model that govern the cell population under the reasonable assumption that cytokine dynamics are faster than the cell population dynamics. The analysis of various equilibria is undertaken based on singular perturbation theory. Finite-time stability and stabilisation have been studied in various engineering applications where the principal paradigm uses non-Lipschitz functions of the states. A comprehensive study of the finite-time stability properties of the proposed psoriasis dynamics is carried out. It is demonstrated that the dynamics are finite-time convergent to certain equilibrium points rather than asymptotically or exponentially convergent. This feature of finite-time convergence motivates the development of a modified version of the Michaelis-Menten function, frequently used in biology. This framework is used to model cytokines as fast finite-time actuators.

Phenomenological model for transient deformation based on state variables

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

Jackson, M S; Cho, C W; Alexopoulos, P

The state variable theory of Hart, while providing a unified description of plasticity-dominated deformation, exhibits deficiencies when it is applied to transient deformation phenomena at stresses below yield. It appears that the description of stored anelastic strain is oversimplified. Consideration of a simple physical picture based on continuum dislocation pileups suggests that the neglect of weak barriers to dislocation motion is the source of these inadequacies. An appropriately modified description incorporating such barriers then allows the construction of a macroscopic model including transient effects. Although the flow relations for the microplastic element required in the new theory are not known,more » tentative assignments may be made for such functions. The model then exhibits qualitatively correct behavior when tensile, loading-unloading, reverse loading, and load relaxation tests are simulated. Experimental procedures are described for determining the unknown parameters and functions in the new model.« less

Dependence in probabilistic modeling Dempster-Shafer theory and probability bounds analysis

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

Ferson, Scott; Nelsen, Roger B.; Hajagos, Janos

2015-05-01

This report summarizes methods to incorporate information (or lack of information) about inter-variable dependence into risk assessments that use Dempster-Shafer theory or probability bounds analysis to address epistemic and aleatory uncertainty. The report reviews techniques for simulating correlated variates for a given correlation measure and dependence model, computation of bounds on distribution functions under a specified dependence model, formulation of parametric and empirical dependence models, and bounding approaches that can be used when information about the intervariable dependence is incomplete. The report also reviews several of the most pervasive and dangerous myths among risk analysts about dependence in probabilistic models.

Thermodynamic perturbation theory for fused sphere hard chain fluids using nonadditive interactions

NASA Astrophysics Data System (ADS)

Abu-Sharkh, Basel F.; Sunaidi, Abdallah; Hamad, Esam Z.

2004-03-01

A model is developed for the equation of state of fused chains based on Wertheim thermodynamic perturbation theory and nonadditive size interactions. The model also assumes that the structure (represented by the radial distribution function) of the fused chain fluid is the same as that of the touching hard sphere chain fluid. The model is completely based on spherical additive and nonadditive size interactions. The model has the advantage of offering good agreement with simulation data while at the same time being independent of fitted parameters. The model is most accurate for short chains, small values of Δ (slightly fused spheres) and at intermediate (liquidlike) densities.

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

NASA Astrophysics Data System (ADS)

Pedersen, Andreas; Pizzagalli, Laurent; Jónsson, Hannes

2017-06-01

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

Cerebellar models of associative memory: Three papers from IEEE COMPCON spring 1989

NASA Technical Reports Server (NTRS)

Raugh, Michael R. (Editor)

1989-01-01

Three papers are presented on the following topics: (1) a cerebellar-model associative memory as a generalized random-access memory; (2) theories of the cerebellum - two early models of associative memory; and (3) intelligent network management and functional cerebellum synthesis.

REFINEMENT OF A MODEL TO PREDICT THE PERMEATION OF PROTECTIVE CLOTHING MATERIALS

EPA Science Inventory

A prototype of a predictive model for estimating chemical permeation through protective clothing materials was refined and tested. he model applies Fickian diffusion theory and predicts permeation rates and cumulative permeation as a function of time for five materials: butyl rub...

Beyond excitation/inhibition imbalance in multidimensional models of neural circuit changes in brain disorders.

PubMed

O'Donnell, Cian; Gonçalves, J Tiago; Portera-Cailliau, Carlos; Sejnowski, Terrence J

2017-10-11

A leading theory holds that neurodevelopmental brain disorders arise from imbalances in excitatory and inhibitory (E/I) brain circuitry. However, it is unclear whether this one-dimensional model is rich enough to capture the multiple neural circuit alterations underlying brain disorders. Here, we combined computational simulations with analysis of in vivo two-photon Ca 2+ imaging data from somatosensory cortex of Fmr1 knock-out (KO) mice, a model of Fragile-X Syndrome, to test the E/I imbalance theory. We found that: (1) The E/I imbalance model cannot account for joint alterations in the observed neural firing rates and correlations; (2) Neural circuit function is vastly more sensitive to changes in some cellular components over others; (3) The direction of circuit alterations in Fmr1 KO mice changes across development. These findings suggest that the basic E/I imbalance model should be updated to higher dimensional models that can better capture the multidimensional computational functions of neural circuits.

Beyond excitation/inhibition imbalance in multidimensional models of neural circuit changes in brain disorders

PubMed Central

Gonçalves, J Tiago; Portera-Cailliau, Carlos

2017-01-01

A leading theory holds that neurodevelopmental brain disorders arise from imbalances in excitatory and inhibitory (E/I) brain circuitry. However, it is unclear whether this one-dimensional model is rich enough to capture the multiple neural circuit alterations underlying brain disorders. Here, we combined computational simulations with analysis of in vivo two-photon Ca2+ imaging data from somatosensory cortex of Fmr1 knock-out (KO) mice, a model of Fragile-X Syndrome, to test the E/I imbalance theory. We found that: (1) The E/I imbalance model cannot account for joint alterations in the observed neural firing rates and correlations; (2) Neural circuit function is vastly more sensitive to changes in some cellular components over others; (3) The direction of circuit alterations in Fmr1 KO mice changes across development. These findings suggest that the basic E/I imbalance model should be updated to higher dimensional models that can better capture the multidimensional computational functions of neural circuits. PMID:29019321

A theory and model of conflict detection in air traffic control: incorporating environmental constraints.

PubMed

Loft, Shayne; Bolland, Scott; Humphreys, Michael S; Neal, Andrew

2009-06-01

A performance theory for conflict detection in air traffic control is presented that specifies how controllers adapt decisions to compensate for environmental constraints. This theory is then used as a framework for a model that can fit controller intervention decisions. The performance theory proposes that controllers apply safety margins to ensure separation between aircraft. These safety margins are formed through experience and reflect the biasing of decisions to favor safety over accuracy, as well as expectations regarding uncertainty in aircraft trajectory. In 2 experiments, controllers indicated whether they would intervene to ensure separation between pairs of aircraft. The model closely predicted the probability of controller intervention across the geometry of problems and as a function of controller experience. When controller safety margins were manipulated via task instructions, the parameters of the model changed in the predicted direction. The strength of the model over existing and alternative models is that it better captures the uncertainty and decision biases involved in the process of conflict detection. (PsycINFO Database Record (c) 2009 APA, all rights reserved).

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

PubMed

Gillespie, Dirk

2014-11-01

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

Ground-state properties of rare-earth metals: an evaluation of density-functional theory.

PubMed

Söderlind, Per; Turchi, P E A; Landa, A; Lordi, V

2014-10-15

The rare-earth metals have important technological applications due to their magnetic properties, but are scarce and expensive. Development of high-performance magnetic materials with less rare-earth content is desired, but theoretical modeling is hampered by complexities of the rare earths electronic structure. The existence of correlated (atomic-like) 4f electrons in the vicinity of the valence band makes any first-principles theory challenging. Here, we apply and evaluate the efficacy of density-functional theory for the series of lanthanides (rare earths), investigating the influence of the electron exchange and correlation functional, spin-orbit interaction, and orbital polarization. As a reference, the results are compared with those of the so-called 'standard model' of the lanthanides in which electrons are constrained to occupy 4f core states with no hybridization with the valence electrons. Some comparisons are also made with models designed for strong electron correlations. Our results suggest that spin-orbit coupling and orbital polarization are important, particularly for the magnitude of the magnetic moments, and that calculated equilibrium volumes, bulk moduli, and magnetic moments show correct trends overall. However, the precision of the calculated properties is not at the level of that found for simpler metals in the Periodic Table of Elements, and the electronic structures do not accurately reproduce x-ray photoemission spectra.

[Identification of ecological corridors and its importance by integrating circuit theory].

PubMed

Song, Li Li; Qin, Ming Zhou

2016-10-01

Landscape connectivity is considered as an extraordinarily important factor affecting various ecological processes. The least cost path (LCP) on the basis of minimum cumulative resis-tance model (MCRM) may provide a more efficient approach to identify functional connectivity in heterogeneous landscapes, and is already adopted by the research of landscape functional connecti-vity assessment and ecological corridor simulation. Connectivity model on circuit theory (CMCT) replaced the edges in the graph theory with resistors, cost distance with resistance distance to measure the functional connectivity in heterogeneous landscapes. By means of Linkage Mapper tool and Circuitscape software, the simulated landscape generated from SIMMAP 2.0 software was viewed as the study object in this article, aimed at exploring how to integrate MCRM with CMCT to identify ecological corridors and relative importance of landscape factors. The results showed that two models had their individual advantages and mutual complement. MCRM could effectively identify least cost corridors among habitats. CMCT could effectively identify important landscape factor and pinch point, which had important influence on landscape connectivity. We also found that the position of pinch point was not affected by corridor width, which had obvious advantage in the research of identifying the importance of corridors. The integrated method could provide certain scientific basis for regional ecological protection planning and ecological corridor design.

A minimal model for the structural energetics of VO2

NASA Astrophysics Data System (ADS)

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

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

Refined Zigzag Theory for Homogeneous, Laminated Composite, and Sandwich Plates: A Homogeneous Limit Methodology for Zigzag Function Selection

NASA Technical Reports Server (NTRS)

Tessler, Alexander; DiSciuva, Marco; Gherlone, marco

2010-01-01

The Refined Zigzag Theory (RZT) for homogeneous, laminated composite, and sandwich plates is presented from a multi-scale formalism starting with the inplane displacement field expressed as a superposition of coarse and fine contributions. The coarse kinematic field is that of first-order shear-deformation theory, whereas the fine kinematic field has a piecewise-linear zigzag distribution through the thickness. The condition of limiting homogeneity of transverse-shear properties is proposed and yields four distinct sets of zigzag functions. By examining elastostatic solutions for highly heterogeneous sandwich plates, the best-performing zigzag functions are identified. The RZT predictive capabilities to model homogeneous and highly heterogeneous sandwich plates are critically assessed, demonstrating its superior efficiency, accuracy ; and a wide range of applicability. The present theory, which is derived from the virtual work principle, is well-suited for developing computationally efficient CO-continuous finite elements, and is thus appropriate for the analysis and design of high-performance load-bearing aerospace structures.

A density functional theory for association of fluid molecules with a functionalized surface: fluid-wall single and double bonding.

PubMed

Haghmoradi, Amin; Wang, Le; Chapman, Walter G

2017-02-01

In this manuscript we extend Wertheim's two-density formalism beyond its first order to model a system of fluid molecules with a single association site close to a planar hard wall with association sites on its surface in a density functional theory framework. The association sites of the fluid molecules are small enough that they can form only one bond, while the wall association sites are large enough to bond with more than one fluid molecule. The effects of temperature and of bulk fluid and wall site densities on the fluid density profile, extent of association, and competition between single and double bonding of fluid segments at the wall sites versus distance from the wall are presented. The theory predictions are compared with new Monte Carlo simulation results and they are in good agreement. The theory captures the surface coverage over wide ranges of temperature and bulk density by introducing the effect of steric hindrance in fluid association at a wall site.

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

NASA Astrophysics Data System (ADS)

Witek, Maria A. G.; Kringelbach, Morten L.; Vuust, Peter

2015-06-01

The Quartet Theory of Human Emotion (QT) proposed by Koelsch et al. [1] adds to existing affective models, e.g. by directing more attention to emotional contagion, attachment-related and non-goal-directed emotions. Such an approach seems particularly appropriate to modelling musical emotions, and music is indeed a recurring example in the text, used to illustrate the distinct characteristics of the affect systems that are at the centre of the theory. Yet, it would seem important for any theory of emotion to account for basic functions such as prediction and anticipation, which are only briefly mentioned. Here we propose that QT, specifically its focus on emotional contagion, attachment-related and non-goal directed emotions, might help generate new ideas about a largely neglected source of emotion - rhythm - a musical property that relies fundamentally on the mechanism of prediction.

Differential Models for B-Type Open-Closed Topological Landau-Ginzburg Theories

NASA Astrophysics Data System (ADS)

Babalic, Elena Mirela; Doryn, Dmitry; Lazaroiu, Calin Iuliu; Tavakol, Mehdi

2018-05-01

We propose a family of differential models for B-type open-closed topological Landau-Ginzburg theories defined by a pair (X,W), where X is any non-compact Calabi-Yau manifold and W is any holomorphic complex-valued function defined on X whose critical set is compact. The models are constructed at cochain level using smooth data, including the twisted Dolbeault algebra of polyvector-valued forms and a twisted Dolbeault category of holomorphic factorizations of W. We give explicit proposals for cochain level versions of the bulk and boundary traces and for the bulk-boundary and boundary-bulk maps of the Landau-Ginzburg theory. We prove that most of the axioms of an open-closed TFT (topological field theory) are satisfied on cohomology and conjecture that the remaining two axioms (namely non-degeneracy of bulk and boundary traces and the topological Cardy constraint) are also satisfied.

Kullback-Leibler information function and the sequential selection of experiments to discriminate among several linear models. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Sidik, S. M.

1972-01-01

A sequential adaptive experimental design procedure for a related problem is studied. It is assumed that a finite set of potential linear models relating certain controlled variables to an observed variable is postulated, and that exactly one of these models is correct. The problem is to sequentially design most informative experiments so that the correct model equation can be determined with as little experimentation as possible. Discussion includes: structure of the linear models; prerequisite distribution theory; entropy functions and the Kullback-Leibler information function; the sequential decision procedure; and computer simulation results. An example of application is given.

Notes on integral identities for 3d supersymmetric dualities

NASA Astrophysics Data System (ADS)

Aghaei, Nezhla; Amariti, Antonio; Sekiguchi, Yuta

2018-04-01

Four dimensional N=2 Argyres-Douglas theories have been recently conjectured to be described by N=1 Lagrangian theories. Such models, once reduced to 3d, should be mirror dual to Lagrangian N=4 theories. This has been numerically checked through the matching of the partition functions on the three sphere. In this article, we provide an analytic derivation for this result in the A 2 n-1 case via hyperbolic hypergeometric integrals. We study the D 4 case as well, commenting on some open questions and possible resolutions. In the second part of the paper we discuss other integral identities leading to the matching of the partition functions in 3d dual pairs involving higher monopole superpotentials.

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

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

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

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

A magnetic and electronic circular dichroism study of azurin, plastocyanin, cucumber basic protein, and nitrite reductase based on time-dependent density functional theory calculations.

PubMed

Zhekova, Hristina R; Seth, Michael; Ziegler, Tom

2010-06-03

The excitation, circular dichroism, magnetic circular dichroism (MCD) and electron paramagnetic resonance (EPR) spectra of small models of four blue copper proteins are simulated on the TDDFT/BP86 level. X-Ray diffraction geometries are used for the modeling of the blue copper sites in azurin, plastocyanin, cucumber basic protein, and nitrite reductase. Comparison with experimental data reveals that the calculations reproduce most of the qualitative trends of the observed experimental spectra with some discrepancies in the orbital decompositions and the values of the excitation energies, the g( parallel) components of the g tensor, and the components of the A tensor. These discrepancies are discussed relative to deficiencies in the time-dependent density functional theory (TDDFT) methodology, as opposed to previous studies which address them as a result of insufficient model size or poor performance of the BP86 functional. In addition, attempts are made to elucidate the correlation between the MCD and EPR signals.

Density functional study on the structural and thermodynamic properties of aqueous DNA-electrolyte solution in the framework of cell model.

PubMed

Wang, Ke; Yu, Yang-Xin; Gao, Guang-Hua

2008-05-14

A density functional theory (DFT) in the framework of cell model is proposed to calculate the structural and thermodynamic properties of aqueous DNA-electrolyte solution with finite DNA concentrations. The hard-sphere contribution to the excess Helmholtz energy functional is derived from the modified fundamental measure theory, and the electrostatic interaction is evaluated through a quadratic functional Taylor expansion around a uniform fluid. The electroneutrality in the cell leads to a variational equation with a constraint. Since the reference fluid is selected to be a bulk phase, the Lagrange multiplier proves to be the potential drop across the cell boundary (Donnan potential). The ion profiles and electrostatic potential profiles in the cell are calculated from the present DFT-cell model. Our DFT-cell model gives better prediction of ion profiles than the Poisson-Boltzmann (PB)- or modified PB-cell models when compared to the molecular simulation data. The effects of polyelectrolyte concentration, ion size, and added-salt concentration on the electrostatic potential difference between the DNA surface and the cell boundary are investigated. The expression of osmotic coefficient is derived from the general formula of grand potential. The osmotic coefficients predicted by the DFT are lower than the PB results and are closer to the simulation results and experimental data.

Predicting surface scatter using a linear systems formulation of non-paraxial scalar diffraction

NASA Astrophysics Data System (ADS)

Krywonos, Andrey

Scattering effects from rough surfaces are non-paraxial diffraction phenomena resulting from random phase variations in the reflected wavefront. The ability to predict these effects is important in a variety of applications including x-ray and EUV imaging, the design of stray light rejection systems, and reflection modeling for rendering realistic scenes and animations of physical objects in computer graphics. Rayleigh-Rice (small perturbation method) and Beckmann-Kirchoff (Kirchhoff approximation) theories are commonly used to predict surface scatter effects. In addition, Harvey and Shack developed a linear systems formulation of surface scatter phenomena in which the scattering behavior is characterized by a surface transfer function. This treatment provided insight and understanding not readily gleaned from the two previous theories, and has been incorporated into a variety of computer software packages (ASAP, Zemax, Tracepro). However, smooth surface and paraxial approximations have severely limited the range of applicability of each of the above theoretical treatments. In this dissertation, a linear systems formulation of non-paraxial scalar diffraction theory is first developed and then applied to sinusoidal phase gratings, resulting in diffraction efficiency predictions far more accurate than those provided by classical scalar theories. The application of the theory to these gratings was motivated by the fact that rough surfaces are frequently modeled as a superposition of sinusoidal surfaces of different amplitudes, periods, and orientations. The application of the non-paraxial scalar diffraction theory to surface scatter phenomena resulted first in a modified Beckmann-Kirchhoff surface scattering model, then a generalized Harvey-Shack theory, both of which produce accurate results for rougher surfaces than the Rayleigh-Rice theory and for larger incident and scattering angles than the classical Beckmann-Kirchhoff theory. These new developments enable the analysis and simplify the understanding of wide-angle scattering behavior from rough surfaces illuminated at large incident angles. In addition, they provide an improved BRDF (Bidirectional Reflectance Distribution Function) model, particularly for the smooth surface inverse scattering problem of determining surface power spectral density (PSD) curves from BRDF measurements.

Criticality of the electron-nucleus cusp condition to local effective potential-energy theories

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

Pan Xiaoyin; Sahni, Viraht; Graduate School of the City University of New York, 360 Fifth Avenue, New York, New York 10016

2003-01-01

Local(multiplicative) effective potential energy-theories of electronic structure comprise the transformation of the Schroedinger equation for interacting Fermi systems to model noninteracting Fermi or Bose systems whereby the equivalent density and energy are obtained. By employing the integrated form of the Kato electron-nucleus cusp condition, we prove that the effective electron-interaction potential energy of these model fermions or bosons is finite at a nucleus. The proof is general and valid for arbitrary system whether it be atomic, molecular, or solid state, and for arbitrary state and symmetry. This then provides justification for all prior work in the literature based on themore » assumption of finiteness of this potential energy at a nucleus. We further demonstrate the criticality of the electron-nucleus cusp condition to such theories by an example of the hydrogen molecule. We show thereby that both model system effective electron-interaction potential energies, as determined from densities derived from accurate wave functions, will be singular at the nucleus unless the wave function satisfies the electron-nucleus cusp condition.« less

Skeletonization and Partitioning of Digital Images Using Discrete Morse Theory.

PubMed

Delgado-Friedrichs, Olaf; Robins, Vanessa; Sheppard, Adrian

2015-03-01

We show how discrete Morse theory provides a rigorous and unifying foundation for defining skeletons and partitions of grayscale digital images. We model a grayscale image as a cubical complex with a real-valued function defined on its vertices (the voxel values). This function is extended to a discrete gradient vector field using the algorithm presented in Robins, Wood, Sheppard TPAMI 33:1646 (2011). In the current paper we define basins (the building blocks of a partition) and segments of the skeleton using the stable and unstable sets associated with critical cells. The natural connection between Morse theory and homology allows us to prove the topological validity of these constructions; for example, that the skeleton is homotopic to the initial object. We simplify the basins and skeletons via Morse-theoretic cancellation of critical cells in the discrete gradient vector field using a strategy informed by persistent homology. Simple working Python code for our algorithms for efficient vector field traversal is included. Example data are taken from micro-CT images of porous materials, an application area where accurate topological models of pore connectivity are vital for fluid-flow modelling.

Reliable prediction of three-body intermolecular interactions using dispersion-corrected second-order Møller-Plesset perturbation theory

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

Huang, Yuanhang; Beran, Gregory J. O., E-mail: gregory.beran@ucr.edu

2015-07-28

Three-body and higher intermolecular interactions can play an important role in molecular condensed phases. Recent benchmark calculations found problematic behavior for many widely used density functional approximations in treating 3-body intermolecular interactions. Here, we demonstrate that the combination of second-order Møller-Plesset (MP2) perturbation theory plus short-range damped Axilrod-Teller-Muto (ATM) dispersion accurately describes 3-body interactions with reasonable computational cost. The empirical damping function used in the ATM dispersion term compensates both for the absence of higher-order dispersion contributions beyond the triple-dipole ATM term and non-additive short-range exchange terms which arise in third-order perturbation theory and beyond. Empirical damping enables this simplemore » model to out-perform a non-expanded coupled Kohn-Sham dispersion correction for 3-body intermolecular dispersion. The MP2 plus ATM dispersion model approaches the accuracy of O(N{sup 6}) methods like MP2.5 or even spin-component-scaled coupled cluster models for 3-body intermolecular interactions with only O(N{sup 5}) computational cost.« less

Free Energy Calculations of Crystalline Hard Sphere Complexes Using Density Functional Theory

DOE PAGES

Gunawardana, K. G.S.H.; Song, Xueyu

2014-12-22

Recently developed fundamental measure density functional theory (FMT) is used to study binary hard sphere (HS) complexes in crystalline phases. By comparing the excess free energy, pressure and phase diagram, we show that the fundamental measure functional yields good agreements to the available simulation results of AB, AB 2 and AB 13 crystals. Additionally, we use this functional to study the HS models of five binary crystals, Cu 5Zr(C15 b), Cu 51Zr 14(β), Cu 10Zr 7(φ), CuZr(B2) and CuZr 2 (C11 b), which are observed in the Cu-Zr system. The FMT functional gives well behaved minimum for most of themore » hard sphere crystal complexes in the two dimensional Gaussian space, namely a crystalline phase. However, the current version of FMT functional (white Bear) fails to give a stable minimum for the structure Cu 10Zr 7(φ). We argue that the observed solid phases for the HS models of the Cu-Zr system are true thermodynamic stable phases and can be used as a reference system in perturbation calculations.« less

Using functional theory to promote HIV testing: the impact of value-expressive messages, uncertainty, and fear.

PubMed

Hullett, Craig R

2006-01-01

This study tests the utility of the functional theory of attitudes and arousal of fear in motivating college students to get tested for HIV. It is argued from the perspective of functional theory that value-expressive appeals to get tested for the purpose of taking care of one's own health could be effective if that goal is desired by message targets who are sexually active and unaware of their sexually transmitted disease status. As part of the process, the effectiveness of these appeals is increased by the arousal of uncertainty and fear. A model detailing the mediating processes is proposed and found to be consistent with the data. Overall, messages advocating testing for the self-interested reason of one's own health were more effective than messages advocating testing for the goal of protecting one's partners.

The generalized van der Waals theory of pure fluids and mixtures: Annual report for September 1985 to November 1986

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

Sandler, S.I.

1986-01-01

The objective of the work is to use the generalized van der Waals theory, as derived earlier (''The Generalized van der Waals Partition Function I. Basic Theory'' by S.I. Sandler, Fluid Phase Equilibria 19, 233 (1985)) to: (1) understand the molecular level assumptions inherent in current thermodynamic models; (2) use theory and computer simulation studies to test these assumptions; and (3) develop new, improved thermodynamic models based on better molecular level assumptions. From such a fundamental study, thermodynamic models will be developed that will be applicable to mixtures of molecules of widely different size and functionality, as occurs in themore » processing of heavy oils, coal liquids and other synthetic fuels. An important aspect of our work is to reduce our fundamental theoretical developments to engineering practice through extensive testing and evaluation with experimental data on real mixtures. During the first year of this project important progress was made in the areas specified in the original proposal, as well as several subsidiary areas identified as the work progressed. Some of this work has been written up and submitted for publication. Manuscripts acknowledging DOE support, together with a very brief description, are listed herein.« less

Molecular density functional theory of water describing hydrophobicity at short and long length scales

NASA Astrophysics Data System (ADS)

Jeanmairet, Guillaume; Levesque, Maximilien; Borgis, Daniel

2013-10-01

We present an extension of our recently introduced molecular density functional theory of water [G. Jeanmairet et al., J. Phys. Chem. Lett. 4, 619 (2013)] to the solvation of hydrophobic solutes of various sizes, going from angstroms to nanometers. The theory is based on the quadratic expansion of the excess free energy in terms of two classical density fields: the particle density and the multipolar polarization density. Its implementation requires as input a molecular model of water and three measurable bulk properties, namely, the structure factor and the k-dependent longitudinal and transverse dielectric susceptibilities. The fine three-dimensional water structure around small hydrophobic molecules is found to be well reproduced. In contrast, the computed solvation free-energies appear overestimated and do not exhibit the correct qualitative behavior when the hydrophobic solute is grown in size. These shortcomings are corrected, in the spirit of the Lum-Chandler-Weeks theory, by complementing the functional with a truncated hard-sphere functional acting beyond quadratic order in density, and making the resulting functional compatible with the Van-der-Waals theory of liquid-vapor coexistence at long range. Compared to available molecular simulations, the approach yields reasonable solvation structure and free energy of hard or soft spheres of increasing size, with a correct qualitative transition from a volume-driven to a surface-driven regime at the nanometer scale.

Invariant operators, orthogonal bases and correlators in general tensor models

NASA Astrophysics Data System (ADS)

Diaz, Pablo; Rey, Soo-Jong

2018-07-01

We study invariant operators in general tensor models. We show that representation theory provides an efficient framework to count and classify invariants in tensor models of (gauge) symmetry Gd = U (N1) ⊗ ⋯ ⊗ U (Nd). As a continuation and completion of our earlier work, we present two natural ways of counting invariants, one for arbitrary Gd and another valid for large rank of Gd. We construct bases of invariant operators based on the counting, and compute correlators of their elements. The basis associated with finite rank of Gd diagonalizes the two-point function of the free theory. It is analogous to the restricted Schur basis used in matrix models. We show that the constructions get almost identical as we swap the Littlewood-Richardson numbers in multi-matrix models with Kronecker coefficients in general tensor models. We explore the parallelism between matrix model and tensor model in depth from the perspective of representation theory and comment on several ideas for future investigation.

Benchmarking Density Functional Theory Based Methods To Model NiOOH Material Properties: Hubbard and van der Waals Corrections vs Hybrid Functionals.

PubMed

Zaffran, Jeremie; Caspary Toroker, Maytal

2016-08-09

NiOOH has recently been used to catalyze water oxidation by way of electrochemical water splitting. Few experimental data are available to rationalize the successful catalytic capability of NiOOH. Thus, theory has a distinctive role for studying its properties. However, the unique layered structure of NiOOH is associated with the presence of essential dispersion forces within the lattice. Hence, the choice of an appropriate exchange-correlation functional within Density Functional Theory (DFT) is not straightforward. In this work, we will show that standard DFT is sufficient to evaluate the geometry, but DFT+U and hybrid functionals are required to calculate the oxidation states. Notably, the benefit of DFT with van der Waals correction is marginal. Furthermore, only hybrid functionals succeed in opening a bandgap, and such methods are necessary to study NiOOH electronic structure. In this work, we expect to give guidelines to theoreticians dealing with this material and to present a rational approach in the choice of the DFT method of calculation.

Chemoviscosity modeling for thermosetting resins, 2

NASA Technical Reports Server (NTRS)

Hou, T. H.

1985-01-01

A new analytical model for simulating chemoviscosity of thermosetting resin was formulated. The model is developed by modifying the Williams-Landel-Ferry (WLF) theory in polymer rheology for thermoplastic materials. By assuming a linear relationship between the glass transition temperature and the degree of cure of the resin system under cure, the WLF theory can be modified to account for the factor of reaction time. Temperature dependent functions of the modified WLF theory constants were determined from the isothermal cure data of Lee, Loos, and Springer for the Hercules 3501-6 resin system. Theoretical predictions of the model for the resin under dynamic heating cure cycles were shown to compare favorably with the experimental data reported by Carpenter. A chemoviscosity model which is capable of not only describing viscosity profiles accurately under various cure cycles, but also correlating viscosity data to the changes of physical properties associated with the structural transformations of the thermosetting resin systems during cure was established.

Recent Advances in the Theory and Simulation of Model Colloidal Microphase Formers.

PubMed

Zhuang, Yuan; Charbonneau, Patrick

2016-08-18

This mini-review synthesizes our understanding of the equilibrium behavior of particle-based models with short-range attractive and long-range repulsive (SALR) interactions. These models, which can form stable periodic microphases, aim to reproduce the essence of colloidal suspensions with competing interparticle interactions. Ordered structures, however, have yet to be obtained in experiments. In order to better understand the hurdles to periodic microphase assembly, marked theoretical and simulation advances have been made over the past few years. Here, we present recent progress in the study of microphases in models with SALR interactions using liquid-state theory and density-functional theory as well as numerical simulations. Combining these various approaches provides a description of periodic microphases, and gives insights into the rich phenomenology of the surrounding disordered regime. Ongoing research directions in the thermodynamics of models with SALR interactions are also presented.

Theories and control models and motor learning: clinical applications in neuro-rehabilitation.

PubMed

Cano-de-la-Cuerda, R; Molero-Sánchez, A; Carratalá-Tejada, M; Alguacil-Diego, I M; Molina-Rueda, F; Miangolarra-Page, J C; Torricelli, D

2015-01-01

In recent decades there has been a special interest in theories that could explain the regulation of motor control, and their applications. These theories are often based on models of brain function, philosophically reflecting different criteria on how movement is controlled by the brain, each being emphasised in different neural components of the movement. The concept of motor learning, regarded as the set of internal processes associated with practice and experience that produce relatively permanent changes in the ability to produce motor activities through a specific skill, is also relevant in the context of neuroscience. Thus, both motor control and learning are seen as key fields of study for health professionals in the field of neuro-rehabilitation. The major theories of motor control are described, which include, motor programming theory, systems theory, the theory of dynamic action, and the theory of parallel distributed processing, as well as the factors that influence motor learning and its applications in neuro-rehabilitation. At present there is no consensus on which theory or model defines the regulations to explain motor control. Theories of motor learning should be the basis for motor rehabilitation. The new research should apply the knowledge generated in the fields of control and motor learning in neuro-rehabilitation. Copyright © 2011 Sociedad Española de Neurología. Published by Elsevier Espana. All rights reserved.

Transition operators in acoustic-wave diffraction theory. I - General theory. II - Short-wavelength behavior, dominant singularities of Zk0 and Zk0 exp -1

NASA Technical Reports Server (NTRS)

Hahne, G. E.

1991-01-01

A formal theory of the scattering of time-harmonic acoustic scalar waves from impenetrable, immobile obstacles is established. The time-independent formal scattering theory of nonrelativistic quantum mechanics, in particular the theory of the complete Green's function and the transition (T) operator, provides the model. The quantum-mechanical approach is modified to allow the treatment of acoustic-wave scattering with imposed boundary conditions of impedance type on the surface (delta-Omega) of an impenetrable obstacle. With k0 as the free-space wavenumber of the signal, a simplified expression is obtained for the k0-dependent T operator for a general case of homogeneous impedance boundary conditions for the acoustic wave on delta-Omega. All the nonelementary operators entering the expression for the T operator are formally simple rational algebraic functions of a certain invertible linear radiation impedance operator which maps any sufficiently well-behaved complex-valued function on delta-Omega into another such function on delta-Omega. In the subsequent study, the short-wavelength and the long-wavelength behavior of the radiation impedance operator and its inverse (the 'radiation admittance' operator) as two-point kernels on a smooth delta-Omega are studied for pairs of points that are close together.

Role of theory of mind and executive function in explaining social intelligence: a structural equation modeling approach.

PubMed

Yeh, Zai-Ting

2013-01-01

Social intelligence is the ability to understand others and the social context effectively and thus to interact with people successfully. Research has suggested that the theory of mind (ToM) and executive function may play important roles in explaining social intelligence. The specific aim of the present study was to test with structural equation modeling (SEM) the hypothesis that performance on ToM tasks is more associated with social intelligence in the elderly than is performance on executive functions. One hundred and seventy-seven participants (age 56-96) completed ToM, executive function, and other basic cognition tasks, and were rated with social intelligence scales. The SEM results showed that ToM and executive function were strongly correlated (0.54); however, only the path coefficient from ToM to social intelligence, and not from executive function, was significant (0.37). ToM performance, but not executive function, was strongly correlated with social intelligence among elderly individuals. ToM and executive function might play different roles in social behavior during normal aging; however, based on the present results, it is possible that ToM might play an important role in social intelligence.

Self-esteem as a mediator of the relationship between role functioning and symptoms for individuals with severe mental illness: a prospective analysis of Modified Labeling theory.

PubMed

Davis, Lisa; Kurzban, Seth; Brekke, John

2012-05-01

Despite a growing body of evidence supporting the efficacy of psychosocial rehabilitation for individuals with severe mental illness (SMI), a large proportion of these individuals remain unable to maintain basic social roles such as employee, parent, or spouse. This study investigated whether changes in role functioning over time impact symptom severity indirectly through the mechanism of changes in self-esteem as posited by Modified Labeling theory. The study sample was composed of 148 individuals diagnosed with schizophrenia, schizoaffective disorder, bipolar disorder with psychotic features, and major depression with psychotic features who elected to participate in community-based psychosocial rehabilitation services. Measures of role functioning, self-esteem, and psychiatric symptoms were gathered at baseline and six months through a combination of structured clinical interviews and self-report surveys. SEM results at baseline provided support for a model in which self-esteem fully mediated the relationship between role functioning and psychiatric symptoms. The final model explained 20% of the variance in psychiatric symptoms. Analyses at six months post-baseline (time 2) indicate that changes in self-esteem fully mediated the relationship between changes in role functioning and changes in psychiatric symptoms. The final change model explained 23% of the variance in changes in psychiatric symptoms. Results provide empirical support for the principles underlying Modified Labeling theory. Implications include the need for interventions that focus on social participation as a means of improving self-esteem, thereby decreasing symptom exacerbation and future relapse for people with SMI. Copyright © 2012 Elsevier B.V. All rights reserved.

Strategic analysis for safeguards systems: a feasibility study. Volume 2. Appendix

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

Goldman, A J

1984-12-01

This appendix provides detailed information regarding game theory (strategic analysis) and its potential role in safeguards to supplement the main body of this report. In particualr, it includes an extensive, though not comprehensive review of literature on game theory and on other topics that relate to the formulation of a game-theoretic model (e.g. the payoff functions). The appendix describes the basic form and components of game theory models, and the solvability of various models. It then discusses three basic issues related to the use of strategic analysis in material accounting: (1) its understandability; (2) its viability in regulatory settings; andmore » (3) difficulties in the use of mixed strategies. Each of the components of a game theoretic model are then discussed and related to the present context.« less

Decorated tensor network renormalization for lattice gauge theories and spin foam models

NASA Astrophysics Data System (ADS)

Dittrich, Bianca; Mizera, Sebastian; Steinhaus, Sebastian

2016-05-01

Tensor network techniques have proved to be powerful tools that can be employed to explore the large scale dynamics of lattice systems. Nonetheless, the redundancy of degrees of freedom in lattice gauge theories (and related models) poses a challenge for standard tensor network algorithms. We accommodate for such systems by introducing an additional structure decorating the tensor network. This allows to explicitly preserve the gauge symmetry of the system under coarse graining and straightforwardly interpret the fixed point tensors. We propose and test (for models with finite Abelian groups) a coarse graining algorithm for lattice gauge theories based on decorated tensor networks. We also point out that decorated tensor networks are applicable to other models as well, where they provide the advantage to give immediate access to certain expectation values and correlation functions.

Phase transition in conjugated oligomers suspended in chloroform

NASA Astrophysics Data System (ADS)

Dwivedi, Shikha; Kumar, Anupam; Yadav, S. N. S.; Mishra, Pankaj

2015-08-01

Density functional theory (DFT) has been used to investigate the isotropic-nematic (I-N) phase transition in a system of high aspect ratio conjugated oligomers suspended in chloroform. The interaction between the oligomers is modeled using Gay-Berne potential in which effect of solvent is implicit. Percus-Yevick integral equation theory has been used to evaluate the pair correlation functions of the fluid phase at several temperatures and densities. These pair correlation function has been used in the DFT to evaluate the I-N freezing parameters. Highly oriented nematic is found to stabilize at low density. The results obtained are in qualitative agreement with the simulation and are verifiable.

Addendum to foundations of multidimensional wave field signal theory: Gaussian source function

NASA Astrophysics Data System (ADS)

Baddour, Natalie

2018-02-01

Many important physical phenomena are described by wave or diffusion-wave type equations. Recent work has shown that a transform domain signal description from linear system theory can give meaningful insight to multi-dimensional wave fields. In N. Baddour [AIP Adv. 1, 022120 (2011)], certain results were derived that are mathematically useful for the inversion of multi-dimensional Fourier transforms, but more importantly provide useful insight into how source functions are related to the resulting wave field. In this short addendum to that work, it is shown that these results can be applied with a Gaussian source function, which is often useful for modelling various physical phenomena.

A DYNAMIC DENSITY FUNCTIONAL THEORY APPROACH TO DIFFUSION IN WHITE DWARFS AND NEUTRON STAR ENVELOPES

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

Diaw, A.; Murillo, M. S.

2016-09-20

We develop a multicomponent hydrodynamic model based on moments of the Born–Bogolyubov–Green–Kirkwood–Yvon hierarchy equations for physical conditions relevant to astrophysical plasmas. These equations incorporate strong correlations through a density functional theory closure, while transport enters through a relaxation approximation. This approach enables the introduction of Coulomb coupling correction terms into the standard Burgers equations. The diffusive currents for these strongly coupled plasmas is self-consistently derived. The settling of impurities and its impact on cooling can be greatly affected by strong Coulomb coupling, which we show can be quantified using the direct correlation function.

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.

Stress-stress correlator in ϕ 4 theory: poles or a cut?

NASA Astrophysics Data System (ADS)

Moore, Guy D.

2018-05-01

We explore the analytical properties of the traceless stress tensor 2-point function at zero momentum and small frequency (relevant for shear viscosity and hydrodynamic response) in hot, weakly coupled λ ϕ 4 theory. We show that, rather than one or a small number of poles, the correlator has a cut along the negative imaginary frequency axis. We briefly discuss this result's relevance for constructing 2'nd order hydrodynamic models of hot relativistic field theories.

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

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

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.

Appendix—Models and theory for urea metabolism

PubMed Central

Charlwood, P. A.

1965-01-01

1. Theories have been developed to try to interpret the effects of finite time of equilibration between plasma and body water, and the mechanism of renal function, on the variations of activity and specific activity of urea in plasma and urine after initial injection. 2. The magnitudes of errors likely to arise through approximations made in estimating the pool of body urea etc. have been derived. 3. Experimental results do not fit exactly with extreme models postulated, but are usually intermediate. PMID:14340104

Talking about Poetry--Using the Model of Language in Systemic Functional Linguistics to Talk about Poetic Texts

ERIC Educational Resources Information Center

Huisman, Rosemary

2016-01-01

Poetry is the art shaped through language; to talk about a poem we need at least to talk about its language--but what can be said will depend on the particular linguistic theory, with its particular modelling of language, which we bring to the description. This paper outlines the approach of SFL (Systemic Functional Linguistics), describing in…

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.

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 Comparison of Measurement Equivalence Methods Based on Confirmatory Factor Analysis and Item Response Theory.

ERIC Educational Resources Information Center

Flowers, Claudia P.; Raju, Nambury S.; Oshima, T. C.

Current interest in the assessment of measurement equivalence emphasizes two methods of analysis, linear, and nonlinear procedures. This study simulated data using the graded response model to examine the performance of linear (confirmatory factor analysis or CFA) and nonlinear (item-response-theory-based differential item function or IRT-Based…

Item Response Theory with Estimation of the Latent Population Distribution Using Spline-Based Densities

ERIC Educational Resources Information Center

Woods, Carol M.; Thissen, David

2006-01-01

The purpose of this paper is to introduce a new method for fitting item response theory models with the latent population distribution estimated from the data using splines. A spline-based density estimation system provides a flexible alternative to existing procedures that use a normal distribution, or a different functional form, for the…

Student Affairs Case Management: Merging Social Work Theory with Student Affairs Practice

ERIC Educational Resources Information Center

Adams, Sharrika D.; Hazelwood, Sherry; Hayden, Bruce

2014-01-01

Case management is a functional area in higher education and student affairs that emerged after the mass shootings at Virginia Tech in 2007. Although new to higher education, case management emerged from established social work practice. This article compares social work theory and case management standards with a new case management model for…

An Energy Model for Viewing Embodied Human Capital Theory

ERIC Educational Resources Information Center

Kaufman, Neil A.; Geroy, Gary D.

2007-01-01

Human capital development is one of the emerging areas of study with regard to social science theory, practice, and research. A relatively new concept, human capital is described in terms of individual knowledge skills and experience. It is currently expressed as a function of education as well as a measure of economic activity. Little theory…

Linking snowflake microstructure to multi-frequency radar observations

NASA Astrophysics Data System (ADS)

Leinonen, J.; Moisseev, D.; Nousiainen, T.

2013-04-01

Spherical or spheroidal particle shape models are commonly used to calculate numerically the radar backscattering properties of aggregate snowflakes. A more complicated and computationally intensive approach is to use detailed models of snowflake structure together with numerical scattering models that can operate on arbitrary particle shapes. Recent studies have shown that there can be significant differences between the results of these approaches. In this paper, an analytical model, based on the Rayleigh-Gans scattering theory, is formulated to explain this discrepancy in terms of the effect of discrete ice crystals that constitute the snowflake. The ice crystals cause small-scale inhomogeneities whose effects can be understood through the density autocorrelation function of the particle mass, which the Rayleigh-Gans theory connects to the function that gives the radar reflectivity as a function of frequency. The derived model is a weighted sum of two Gaussian functions. A term that corresponds to the average shape of the particle, similar to that given by the spheroidal shape model, dominates at low frequencies. At high frequencies, that term vanishes and is gradually replaced by the effect of the ice crystal monomers. The autocorrelation-based description of snowflake microstructure appears to be sufficient for multi-frequency radar studies. The link between multi-frequency radar observations and the particle microstructure can thus be used to infer particle properties from the observations.

Theoretical models for Computing VLF wave amplitude and phase and their applications

NASA Astrophysics Data System (ADS)

Pal, Sujay; Chakrabarti, S. K.

2010-10-01

We present a review of the present theoretical models for computing the amplitude and phase of the VLF signal at any given point on earth. We present the basics of the wave hop theory and the Mode theory. We compute the signal amplitudes as a function of distance from a transmitter using both the theories and compare them. We also repeat a similar exercise for the diurnal signal. We note that the signal variation by wave hop theory gives more detailed information in the day time. As an example of using LWPC code, we compute the variation of the effective height h' and steepness β parameters for a solar flare and obtain the time dependence of the electron number density along both VTX-Kolkata and NWC-Kolkata propagation paths.

A statistical mechanical theory of proton transport kinetics in hydrogen-bonded networks based on population correlation functions with applications to acids and bases.

PubMed

Tuckerman, Mark E; Chandra, Amalendu; Marx, Dominik

2010-09-28

Extraction of relaxation times, lifetimes, and rates associated with the transport of topological charge defects in hydrogen-bonded networks from molecular dynamics simulations is a challenge because proton transfer reactions continually change the identity of the defect core. In this paper, we present a statistical mechanical theory that allows these quantities to be computed in an unbiased manner. The theory employs a set of suitably defined indicator or population functions for locating a defect structure and their associated correlation functions. These functions are then used to develop a chemical master equation framework from which the rates and lifetimes can be determined. Furthermore, we develop an integral equation formalism for connecting various types of population correlation functions and derive an iterative solution to the equation, which is given a graphical interpretation. The chemical master equation framework is applied to the problems of both hydronium and hydroxide transport in bulk water. For each case it is shown that the theory establishes direct links between the defect's dominant solvation structures, the kinetics of charge transfer, and the mechanism of structural diffusion. A detailed analysis is presented for aqueous hydroxide, examining both reorientational time scales and relaxation of the rotational anisotropy, which is correlated with recent experimental results for these quantities. Finally, for OH(-)(aq) it is demonstrated that the "dynamical hypercoordination mechanism" is consistent with available experimental data while other mechanistic proposals are shown to fail. As a means of going beyond the linear rate theory valid from short up to intermediate time scales, a fractional kinetic model is introduced in the Appendix in order to describe the nonexponential long-time behavior of time-correlation functions. Within the mathematical framework of fractional calculus the power law decay ∼t(-σ), where σ is a parameter of the model and depends on the dimensionality of the system, is obtained from Mittag-Leffler functions due to their long-time asymptotics, whereas (stretched) exponential behavior is found for short times.

A marked correlation function for constraining modified gravity models

NASA Astrophysics Data System (ADS)

White, Martin

2016-11-01

Future large scale structure surveys will provide increasingly tight constraints on our cosmological model. These surveys will report results on the distance scale and growth rate of perturbations through measurements of Baryon Acoustic Oscillations and Redshift-Space Distortions. It is interesting to ask: what further analyses should become routine, so as to test as-yet-unknown models of cosmic acceleration? Models which aim to explain the accelerated expansion rate of the Universe by modifications to General Relativity often invoke screening mechanisms which can imprint a non-standard density dependence on their predictions. This suggests density-dependent clustering as a `generic' constraint. This paper argues that a density-marked correlation function provides a density-dependent statistic which is easy to compute and report and requires minimal additional infrastructure beyond what is routinely available to such survey analyses. We give one realization of this idea and study it using low order perturbation theory. We encourage groups developing modified gravity theories to see whether such statistics provide discriminatory power for their models.

On the nature of explanation: A PDP approach

NASA Astrophysics Data System (ADS)

Churchland, Paul M.

1990-06-01

Neural network models of sensory processing and associative memory provide the resources for a new theory of what explanatory understanding consists in. That theory finds the theoretically important factors to reside not at the level of propositions and the relations between them, but at the level of the activation patterns across large populations of neurons. The theory portrays explanatory understanding, perceptual recognition, and abductive inference as being different instances of the same more general sort of cognitive achievement, viz. prototype activation. It thus effects a unification of the theories of explanation, perception, and ampliative inference. It also finds systematic unity in the wide diversity of types of explanation (causal, functional, mathematical, intentional, reductive, etc.), a chronic problem for theories of explanation in the logico-linguistic tradition. Finally, it is free of the many defects, both logical and psychological, that plague models in that older tradition.

The other half of the embodied mind.

PubMed

Parisi, Domenico

2011-01-01

Embodied theories of mind tend to be theories of the cognitive half of the mind and to ignore its emotional half while a complete theory of the mind should account for both halves. Robots are a new way of expressing theories of the mind which are less ambiguous and more capable to generate specific and non-controversial predictions than verbally expressed theories. We outline a simple robotic model of emotional states as states of a sub-part of the neural network controlling the robot's behavior which has specific properties and which allows the robot to make faster and more correct motivational decisions, and we describe possible extensions of the model to account for social emotional states and for the expression of emotions that, unlike those of current "emotional" robots, are really "felt" by the robot in that they play a well-identified functional role in the robot's behavior.

The Other Half of the Embodied Mind

PubMed Central

Parisi, Domenico

2011-01-01

Embodied theories of mind tend to be theories of the cognitive half of the mind and to ignore its emotional half while a complete theory of the mind should account for both halves. Robots are a new way of expressing theories of the mind which are less ambiguous and more capable to generate specific and non-controversial predictions than verbally expressed theories. We outline a simple robotic model of emotional states as states of a sub-part of the neural network controlling the robot's behavior which has specific properties and which allows the robot to make faster and more correct motivational decisions, and we describe possible extensions of the model to account for social emotional states and for the expression of emotions that, unlike those of current “emotional” robots, are really “felt” by the robot in that they play a well-identified functional role in the robot's behavior. PMID:21687441

Theory of inhomogeneous quantum systems. III. Variational wave functions for Fermi fluids

NASA Astrophysics Data System (ADS)

Krotscheck, E.

1985-04-01

We develop a general variational theory for inhomogeneous Fermi systems such as the electron gas in a metal surface, the surface of liquid 3He, or simple models of heavy nuclei. The ground-state wave function is expressed in terms of two-body correlations, a one-body attenuation factor, and a model-system Slater determinant. Massive partial summations of cluster expansions are performed by means of Born-Green-Yvon and hypernetted-chain techniques. An optimal single-particle basis is generated by a generalized Hartree-Fock equation in which the two-body correlations screen the bare interparticle interaction. The optimization of the pair correlations leads to a state-averaged random-phase-approximation equation and a strictly microscopic determination of the particle-hole interaction.

Differential item functioning magnitude and impact measures from item response theory models.

PubMed

Kleinman, Marjorie; Teresi, Jeanne A

2016-01-01

Measures of magnitude and impact of differential item functioning (DIF) at the item and scale level, respectively are presented and reviewed in this paper. Most measures are based on item response theory models. Magnitude refers to item level effect sizes, whereas impact refers to differences between groups at the scale score level. Reviewed are magnitude measures based on group differences in the expected item scores and impact measures based on differences in the expected scale scores. The similarities among these indices are demonstrated. Various software packages are described that provide magnitude and impact measures, and new software presented that computes all of the available statistics conveniently in one program with explanations of their relationships to one another.

Experimental and theoretical double differential cross sections for electron impact ionization of methane

NASA Astrophysics Data System (ADS)

Yavuz, Murat; Ozer, Zehra Nur; Ulu, Melike; Champion, Christophe; Dogan, Mevlut

2016-04-01

Experimental and theoretical double differential cross sections (DDCSs) for electron-induced ionization of methane (CH4) are here reported for primary energies ranging from 50 eV to 350 eV and ejection angles between 25° and 130°. Experimental DDCSs are compared with theoretical predictions performed within the first Born approximation Coulomb wave. In this model, the initial molecular state is described by using single center wave functions, the incident (scattered) electron being described by a plane wave, while a Coulomb wave function is used for modeling the secondary ejected electron. A fairly good agreement may be observed between theory and experiment with nevertheless an expected systematic overestimation of the theory at low-ejection energies (<50 eV).

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.

Theory of L -edge spectroscopy of strongly correlated systems

NASA Astrophysics Data System (ADS)

Lüder, Johann; Schött, Johan; Brena, Barbara; Haverkort, Maurits W.; Thunström, Patrik; Eriksson, Olle; Sanyal, Biplab; Di Marco, Igor; Kvashnin, Yaroslav O.

2017-12-01

X-ray absorption spectroscopy measured at the L edge of transition metals (TMs) is a powerful element-selective tool providing direct information about the correlation effects in the 3 d states. The theoretical modeling of the 2 p →3 d excitation processes remains to be challenging for contemporary ab initio electronic structure techniques, due to strong core-hole and multiplet effects influencing the spectra. In this work, we present a realization of the method combining the density-functional theory with multiplet ligand field theory, proposed in Haverkort et al. [Phys. Rev. B 85, 165113 (2012), 10.1103/PhysRevB.85.165113]. In this approach, a single-impurity Anderson model (SIAM) is constructed, with almost all parameters obtained from first principles, and then solved to obtain the spectra. In our implementation, we adopt the language of the dynamical mean-field theory and utilize the local density of states and the hybridization function, projected onto TM 3 d states, in order to construct the SIAM. The developed computational scheme is applied to calculate the L -edge spectra for several TM monoxides. A very good agreement between the theory and experiment is found for all studied systems. The effect of core-hole relaxation, hybridization discretization, possible extensions of the method as well as its limitations are discussed.

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.

Averaging Models: Parameters Estimation with the R-Average Procedure

ERIC Educational Resources Information Center

Vidotto, G.; Massidda, D.; Noventa, S.

2010-01-01

The Functional Measurement approach, proposed within the theoretical framework of Information Integration Theory (Anderson, 1981, 1982), can be a useful multi-attribute analysis tool. Compared to the majority of statistical models, the averaging model can account for interaction effects without adding complexity. The R-Average method (Vidotto &…

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.

Confinement and Mayer cluster expansions

NASA Astrophysics Data System (ADS)

Bourgine, Jean-Emile

2014-05-01

In this paper, we study a class of grand-canonical partition functions with a kernel depending on a small parameter ɛ. This class is directly relevant to Nekrasov partition functions of 𝒩 = 2 SUSY gauge theories on the 4d Ω-background, for which ɛ is identified with one of the equivariant deformation parameter. In the Nekrasov-Shatashvili limit ɛ→0, we show that the free energy is given by an on-shell effective action. The equations of motion take the form of a TBA equation. The free energy is identified with the Yang-Yang functional of the corresponding system of Bethe roots. We further study the associated canonical model that takes the form of a generalized matrix model. Confinement of the eigenvalues by the short-range potential is observed. In the limit where this confining potential becomes weak, the collective field theory formulation is recovered. Finally, we discuss the connection with the alternative expression of instanton partition functions as sums over Young tableaux.

Matrix quantum mechanics on S1 /Z2

NASA Astrophysics Data System (ADS)

Betzios, P.; Gürsoy, U.; Papadoulaki, O.

2018-03-01

We study Matrix Quantum Mechanics on the Euclidean time orbifold S1 /Z2. Upon Wick rotation to Lorentzian time and taking the double-scaling limit this theory provides a toy model for a big-bang/big crunch universe in two dimensional non-critical string theory where the orbifold fixed points become cosmological singularities. We derive the MQM partition function both in the canonical and grand canonical ensemble in two different formulations and demonstrate agreement between them. We pinpoint the contribution of twisted states in both of these formulations either in terms of bi-local operators acting at the end-points of time or branch-cuts on the complex plane. We calculate, in the matrix model, the contribution of the twisted states to the torus level partition function explicitly and show that it precisely matches the world-sheet result, providing a non-trivial test of the proposed duality. Finally we discuss some interesting features of the partition function and the possibility of realising it as a τ-function of an integrable hierarchy.

Generating the Infrared Spectra of Large Interstellar Molecules with Density Functional Theory

NASA Technical Reports Server (NTRS)

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

1999-01-01

It is now possible to compute IR (infrared) spectra of large molecules with an accuracy of 30 per cm, or better, using density function theory. This is true for cations, anions, and neutrals. Thus it possible to generate synthetic IR spectra that can help interpret experimental spectra and fill in for missing experimental data. These synthetic spectra can be used as input into interstellar models. In addition to IR spectra, it is possible to compute energetic properties to help understand which molecules can be formed in the interstellar environment.

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.

Validating density-functional theory simulations at high energy-density conditions with liquid krypton shock experiments to 850 GPa on Sandia's Z machine

DOE PAGES

Mattsson, Thomas R.; Root, Seth; Mattsson, Ann E.; ...

2014-11-11

We use Sandia's Z machine and magnetically accelerated flyer plates to shock compress liquid krypton to 850 GPa and compare with results from density-functional theory (DFT) based simulations using the AM05 functional. We also employ quantum Monte Carlo calculations to motivate the choice of AM05. We conclude that the DFT results are sensitive to the quality of the pseudopotential in terms of scattering properties at high energy/temperature. A new Kr projector augmented wave potential was constructed with improved scattering properties which resulted in excellent agreement with the experimental results to 850 GPa and temperatures above 10 eV (110 kK). Inmore » conclusion, we present comparisons of our data from the Z experiments and DFT calculations to current equation of state models of krypton to determine the best model for high energy-density applications.« 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

A multi-species exchange model for fully fluctuating polymer field theory simulations.

PubMed

Düchs, Dominik; Delaney, Kris T; Fredrickson, Glenn H

2014-11-07

Field-theoretic models have been used extensively to study the phase behavior of inhomogeneous polymer melts and solutions, both in self-consistent mean-field calculations and in numerical simulations of the full theory capturing composition fluctuations. The models commonly used can be grouped into two categories, namely, species models and exchange models. Species models involve integrations of functionals that explicitly depend on fields originating both from species density operators and their conjugate chemical potential fields. In contrast, exchange models retain only linear combinations of the chemical potential fields. In the two-component case, development of exchange models has been instrumental in enabling stable complex Langevin (CL) simulations of the full complex-valued theory. No comparable stable CL approach has yet been established for field theories of the species type. Here, we introduce an extension of the exchange model to an arbitrary number of components, namely, the multi-species exchange (MSE) model, which greatly expands the classes of soft material systems that can be accessed by the complex Langevin simulation technique. We demonstrate the stability and accuracy of the MSE-CL sampling approach using numerical simulations of triblock and tetrablock terpolymer melts, and tetrablock quaterpolymer melts. This method should enable studies of a wide range of fluctuation phenomena in multiblock/multi-species polymer blends and composites.