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Results for “POTENTIAL THEORY”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Machine learning the density functional theory potential energy surface for the inorganic halide perovskite CsPbBr 3

The temperature and pressure dependence of structural phase transitions determine the structure-functionality relationships in many technologically important materials. Harmonic Hamiltonians have proven successful in predicting the vibrational properties of many materials. However, they are inadequate for modeling structural phase transitions in crystals with potential energy surfaces that are either strongly anharmonic or nonconvex with respect to collective atomic displacements or homogeneous strains. In this paper we develop a framework to express highly anharmonic first-principles potential energy surfaces as polynomials of collective cluster deformations. We further adapt the approach to a nonlinear extension of the cluster expansion formalism through the use of an artificial neural net model. Finally, the machine learning models are trained on a large database of first-principles calculations and are shown to reproduce the potential energy surface with low error.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

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

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

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Stochastic Distribution Control Theory-Its Potential Application in Risk Management in Financial Systems

Stochastic Distribution Control (SDC) theory [1], originated by the author in 1996, aims at developing modeling and control strategies for dynamic and non-Gaussian stochastic systems by controlling the shape of the probability density functions of some concerned variables and parameters in stochastic systems. It generalizes the capability of standard stochastic differential equations and can therefore be applied to generic non-Gaussian systems. Since it was established in 1996, it has found a wide spectrum of applications in non-Gaussian stochastic system control, data mining, filtering and optimization for uncertain systems. In this short opinion article, discussions will be made on potential applications of SDC theory to financial systems in terms of risk analysis and management.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Plasma transport theory spanning weak to strong coupling

We describe some of the most striking characteristics of particle transport in strongly coupled plasmas across a wide range of Coulomb coupling strength. We then discuss the effective potential theory, which is an approximation that was recently developed to extend conventional weakly coupled plasma transport theory into the strongly coupled regime in a manner that is practical to evaluate efficiently.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Survey on stochastic distribution systems: A full probability density function control theory with potential applications

Complex systems seen either in general engineering practice or economics are subjected to ever increased uncertainties that are mostly represented as random variables or parameters, and the characteristics of random variables are represented by their probability density functions (PDFs). Controlling their PDFs means to shape their stochastic distributions and in general it would provide a full treatment for system analysis and operational control and optimization. This leads to the development of stochastic distribution control (SDC) systems theory in the past decades, where the original aim of the controller design is to realize a shape control of the distributions of certain random variables in their PDFs sense for some engineering processes. Indeed, once the PDFs of these random variables or parameters are used to describe their distribution characters, the control task is to obtain control signals so that the output PDFs of stochastic systems are made to follow their target PDFs. The subject of SDC was initially originated for non-Gaussian stochastic control systems design but has found a wide spectrum of applications in general systems in terms of data-driven modeling, analysis, signal processing (filtering), data mining via multivariable statistics, decision-making (optimization) for systems subjected to uncertainties and even in economics. In this context, SDC constitutes an effective primer tool for complex system analysis, control and operational optimizations. In this review paper, a detailed survey of the developments on the research of SDC systems will be made together with their wide spectrum applications and future perspectives.

42 ENGINEERING↗
DOE OSTI2026

Maximizing efficiency of dataset compression for machine learning potentials with information theory

Machine learning interatomic potentials (MLIPs) balance high accuracy and lower costs compared to density functional theory calculations, but their performance often depends on the size and diversity of training datasets. Large datasets improve model accuracy and generalization but are computationally expensive to produce and train on, while smaller datasets risk discarding rare but important atomic environments and compromising MLIP accuracy/reliability. Here, we develop an information-theoretical framework to quantify the efficiency of dataset compression methods and propose an algorithm that maximizes this efficiency. By framing atomistic dataset compression as an instance of the minimum set cover (MSC) problem over atom-centered environments, our method identifies the smallest subset of structures that contains as much information as possible from the original dataset while pruning redundant information. The approach is extensively demonstrated on the GAP-20 and TM23 datasets and validated on 64 varied datasets from the ColabFit repository. Across all cases, MSC consistently retains outliers, preserves dataset diversity, and reproduces the long-tail distributions of forces even at high compression rates, outperforming other subsampling methods. Furthermore, MLIPs trained on MSC-compressed datasets exhibit reduced error for out-of-distribution data even in low-data regimes. We explain these results using an outlier analysis and show that such quantitative conclusions could not be achieved with conventional dimensionality reduction methods. The algorithm is implemented in the open-source QUESTS package and can be used for several tasks in atomistic modeling, from data subsampling, outlier detection, and training improved MLIPs at a lower cost.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Semiclassical theory of potential scattering for massless Dirac fermions

In this paper we study scattering of two-dimensional massless Dirac fermions by a potential that depends on a single Cartesian variable. Depending on the energy of the incoming particle and its angle of incidence, there are three different regimes of scattering. To find the reflection and transmission coefficients in these regimes, we apply the Wentzel–Kramers–Brillouin (WKB), also called semiclassical, approximation. We use the method of comparison equations to extend our prediction to nearly normal incidence, where the conventional WKB method should be modified due to the degeneracy of turning points. We compare our results to numerical calculations and find good agreement. -- Highlights: •A careful semiclassical description of scattering for Dirac fermions is constructed. •Uniform formulas for reflection and transmission coefficients are obtained. •Above-barrier scattering is treated as virtual Klein tunneling. •Good agreement with numerical results is achieved.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Fast Model Generalized Pseudopotential Theory Interatomic Potential Routine

MGPT is an unclassified source code for the fast evaluation and application of quantum-based MGPT interatomic potentials for mrtals. The present version of MGPT has been developed entirely at LLNL, but is specifically designed for implementation in the open-source molecular0dynamics code LAMMPS maintained by Sandia National Laboratories. Using MGPT in LAMMPS, with separate input potential data, one can perform large-scale atomistic simulations of the structural, thermodynamic, defeat and mechanical properties of transition metals with quantum-mechanical realism.

Source record↗
DOE OSTI2015

Fast Model Generalized Pseudopotential Theory Interatomic Potential Routine

MGPT is an unclassified source code for the fast evaluation and application of quantum-based MGPT interatomic potentials for mrtals. The present version of MGPT has been developed entirely at LLNL, but is specifically designed for implementation in the open-source molecular0dynamics code LAMMPS maintained by Sandia National Laboratories. Using MGPT in LAMMPS, with separate input potential data, one can perform large-scale atomistic simulations of the structural, thermodynamic, defeat and mechanical properties of transition metals with quantum-mechanical realism.

Source record↗
DOE OSTI2013

Adiabatic trapping in coupled kinetic Alfven-acoustic waves

In the present work, we have discussed the effects of adiabatic trapping of electrons on obliquely propagating Alfven waves in a low {beta} plasma. Using the two potential theory and employing the Sagdeev potential approach, we have investigated the existence of arbitrary amplitude coupled kinetic Alfven-acoustic solitary waves in both the sub and super Alfvenic cases. The results obtained have been analyzed and presented graphically and can be applied to regions of space where the low {beta} assumption holds true.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Influence of strain and dislocations on GaSb/GaAs quantum dots: From nested to staggered band alignment

We investigate the influence of strain and dislocations on band alignment in GaSb/GaAs quantum dot systems. Composition profiles from cross-sectional scanning tunneling microscopy images are interpolated onto a finite element mesh in order to calculate the distribution of local elastic strain, which is converted to a spatially varying band alignment using deformation potential theory. Our calculations predict that dislocation-induced strain relaxation and charging lead to significant local variations in band alignment. Furthermore, misfit strain induces a transition from a nested (type I) to a staggered (type II) band alignment. Although dislocation-induced strain relaxation prevents the type I to type II transition, electrostatic charging at dislocations induces the staggered band alignment once again.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Spin orientations of the spin-half Ir{sup 4+} ions in Sr{sub 3}NiIrO{sub 6}, Sr{sub 2}IrO{sub 4}, and Na{sub 2}IrO{sub 3}: Density functional, perturbation theory, and Madelung potential analyses

The spins of the low-spin Ir{sup 4+} (S = 1/2, d{sup 5}) ions at the octahedral sites of the oxides Sr{sub 3}NiIrO{sub 6}, Sr{sub 2}IrO{sub 4}, and Na{sub 2}IrO{sub 3} exhibit preferred orientations with respect to their IrO{sub 6} octahedra. We evaluated the magnetic anisotropies of these S = 1/2 ions on the basis of density functional theory (DFT) calculations including spin-orbit coupling (SOC), and probed their origin by performing perturbation theory analyses with SOC as perturbation within the LS coupling scheme. The observed spin orientations of Sr{sub 3}NiIrO{sub 6} and Sr{sub 2}IrO{sub 4} are correctly predicted by DFT calculations, and are accounted for by the perturbation theory analysis. As for the spin orientation of Na{sub 2}IrO{sub 3}, both experimental studies and DFT calculations have not been unequivocal. Our analysis reveals that the Ir{sup 4+} spin orientation of Na{sub 2}IrO{sub 3} should have nonzero components along the c- and a-axis directions. The spin orientations determined by DFT calculations are sensitive to the accuracy of the crystal structures employed, which is explained by perturbation theory analyses when interactions between adjacent Ir{sup 4+} ions are taken into consideration. There are indications implying that the 5d electrons of Na{sub 2}IrO{sub 3} are less strongly localized compared with those of Sr{sub 3}NiIrO{sub 6} and Sr{sub 2}IrO{sub 4}. This implication was confirmed by showing that the Madelung potentials of the Ir{sup 4+} ions are less negative in Na{sub 2}IrO{sub 3} than in Sr{sub 3}NiIrO{sub 6} and Sr{sub 2}IrO{sub 4}. Most transition-metal S = 1/2 ions do have magnetic anisotropies because the SOC induces interactions among their crystal-field split d-states, and the associated mixing of the states modifies only the orbital parts of the states. This finding cannot be mimicked by a spin Hamiltonian because this model Hamiltonian lacks the orbital degree of freedom, thereby leading to the spin-half syndrome. The spin-orbital entanglement for the 5d spin-half ions Ir{sup 4+} is not as strong as has been assumed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Temperature anisotropy relaxation of the one-component plasma

The relaxation rate of a Maxwellian velocity distribution function that has an initially anisotropic temperature (T ∥ ≠ T ⟂ ) is an important physical process in space and laboratory plasmas. It is also a canonical example of an energy transport process that can be used to test theory. Here, this rate is evaluated using molecular dynamics simulations of the one-component plasma. Results are compared with the predictions of four kinetic theories; two treating the weakly coupled regime (1) the Landau equation, and (2) the Lenard-Balescu equation, and two that attempt to extend the theory into the strongly coupled regime (3) the effective potential theory and (4) the generalized Lenard-Balescu theory. The role of dynamic screening is studied, and is found to have a negligible influence on this transport rate. Oscillations and a delayed relaxation onset in the temperature profiles are observed at strong coupling, which are not described by the kinetic theories.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

MoS{sub 2} nanoribbons as promising thermoelectric materials

The thermoelectric properties of MoS{sub 2} armchair nanoribbons with different width are studied by using first-principles calculations and Boltzmann transport theory, where the relaxation time is predicted from deformation potential theory. Due to the dangling bonds at the armchair edge, there is obvious structure reconstruction of the nanoribbons which plays an important role in governing the electronic and transport properties. The investigated armchair nanoribbons are found to be semiconducting with indirect gaps, which exhibit interesting width-dependent oscillation behavior. The smaller gap of nanoribbon with width N = 4 (Here, N represents the number of dimer lines or zigzag chains across the ribbon width) leads to a much larger electrical conductivity at 300 K, which outweighs the relatively larger electronic thermal conductivity when compared with those of N = 5, 6. As a result, the ZT values can be optimized to 3.4 (p-type) and 2.5 (n-type) at room temperature, which significantly exceed the performance of most laboratory results reported in the literature.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Time-dependent potential-functional embedding theory

We introduce a time-dependent potential-functional embedding theory (TD-PFET), in which atoms are grouped into subsystems. In TD-PFET, subsystems can be propagated by different suitable time-dependent quantum mechanical methods and their interactions can be treated in a seamless, first-principles manner. TD-PFET is formulated based on the time-dependent quantum mechanics variational principle. The action of the total quantum system is written as a functional of the time-dependent embedding potential, i.e., a potential-functional formulation. By exploiting the Runge-Gross theorem, we prove the uniqueness of the time-dependent embedding potential under the constraint that all subsystems share a common embedding potential. We derive the integral equation that such an embedding potential needs to satisfy. As proof-of-principle, we demonstrate TD-PFET for a Na{sub 4} cluster, in which each Na atom is treated as one subsystem and propagated by time-dependent Kohn-Sham density functional theory (TDDFT) using the adiabatic local density approximation (ALDA). Our results agree well with a direct TDDFT calculation on the whole Na{sub 4} cluster using ALDA. We envision that TD-PFET will ultimately be useful for studying ultrafast quantum dynamics in condensed matter, where key regions are solved by highly accurate time-dependent quantum mechanics methods, and unimportant regions are solved by faster, less accurate methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗