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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Sunny.jl: A Julia Package for Spin Dynamics

Sunny is a Julia package designed to serve the needs of the quantum magnetism community. It supports the specification of a very broad class of spin models and a diverse suite of numerical solvers. These include powerful methods for simulating spin dynamics both in and out of equilibrium. Uniquely, it features a broad generalization of classical and semiclassical approaches to SU(N) coherent states, which is useful for studying systems exhibiting strong spin-orbit coupling or local entanglement effects. Sunny also offers a well-developed framework for calculating the dynamical spin structure factor, enabling direct comparison with scattering experiments. Ease of use is a priority, with tools for symmetry-guided modeling and interactive visualization.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1979

Theory of molecular rate processes in the presence of intense laser radiation

The present paper deals with the influence of intense laser radiation on gas-phase molecular rate processes. Representations of the radiation field, the particle system, and the interaction involving these two entities are discussed from a general rather than abstract point of view. The theoretical methods applied are outlined, and the formalism employed is illustrated by application to a variety of specific processes. Quantum mechanical and semiclassical treatments of representative atom-atom and atom-diatom collision processes in the presence of a field are examined, and examples of bound-continuum processes and heterogeneous catalysis are discussed within the framework of both quantum-mechanical and semiclassical theories.

George, T. F.↗
NASA NTRS2012

Kuang's Semi-Classical Formalism for Electron Capture Cross-Sections in Ion-Ion Collisions at Approximately to MeV/amu: Application to ENA Modeling

Recent discovery by STEREO A/B of energetic neutral hydrogen is spurring an interest and need for reliable estimates of electron capture cross sections at few MeVs per nucleon as well as for multi-electron ions. Required accuracy in such estimates necessitates detailed and involved quantum-mechanical calculations or expensive numerical simulations. For ENA modeling and similar purposes, a semi-classical approach offers a middle-ground approach. Kuang's semiclassical formalism to calculate electron-capture cross sections for single and multi-electron ions is an elegant and efficient method, but has so far been applied to limited and specific laboratory measurements and at somewhat lower energies. Our goals are to test and extend Kuang s method to all ion-atom and ion-ion collisions relevant to ENA modeling, including multi-electron ions and for K-shell to K-shell transitions.

Barghouty, A. F.↗
DOE OSTI2019

Quantification of uncertainties in thermoelectric properties of materials from a first-principles prediction method: An approach based on Gaussian process regression

We present the electron-phonon averaged via Gaussian process regression (EPA-GPR) method, in which the electron-phonon coupling matrix is represented as a function of two energies and is in turn modeled as a Gaussian process. The EPA-GPR method can be used as an efficient method to estimate thermoelectric properties of materials for fast-screening applications, comparable to the original electron-phonon averaged (EPA) method and the electron-phonon averaged via moving-least-squares (EPA-MLS) method. The EPA-GPR method does not require specification of any open parameter, unlike the other EPA-related methods, since all the hyperparameters in the model can be unambiguously estimated within the type II maximum likelihood (ML-II) approximation. Thus, the EPA-GPR method is a parameter-free estimation method. Additionally, the concept of Gaussian processes in the EPA-GPR method allows us to quantify the uncertainty in estimated properties of thermoelectric materials. One can randomly realize the electron-phonon coupling coefficients from the identified Gaussian process, and those realized samples can be further analyzed in the solution process of the semiclassical Boltzmann transport equation for charge carriers. The results of the semiclassical Boltzmann transport equation provide the statistical properties of the thermoelectric properties of interest. The means, standard deviations, histograms, and confidence intervals of the Seebeck coefficient, the electrical conductivity, and the power factor can be constructed and analyzed. Furthermore the proposed EPA-GPR method is applied to a p-type half-Heusler compound, i.e., HfCoSb, as a case example, the results of which clearly present the advantages of the method.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2023

Semiclassical theory and the Koopman-van Hove equation *

Abstract The phase space Koopman-van Hove (KvH) equation can be derived from the asymptotic semiclassical analysis of partial differential equations. Semiclassical theory yields the Hamilton–Jacobi equation for the complex phase factor and the transport equation for the amplitude. These two equations can be combined to form a nonlinear semiclassical version of the KvH equation in configuration space. There is a natural injection of configuration space solutions into phase space and a natural projection of phase space solutions onto configuration space. Hence, every solution of the configuration space KvH equation satisfies both the semiclassical phase space KvH equation and the Hamilton–Jacobi constraint. For configuration space solutions, this constraint resolves the paradox that there are two different conserved densities in phase space. For integrable systems, the KvH spectrum is the Cartesian product of a classical and a semiclassical spectrum. If the classical spectrum is eliminated, then, with the correct choice of Jeffreys–Wentzel–Kramers–Brillouin (JWKB) matching conditions, the semiclassical spectrum satisfies the Einstein–Brillouin–Keller quantization conditions which include the correction due to the Maslov index. However, semiclassical analysis uses different choices for boundary conditions, continuity requirements, and the domain of definition. For example, use of the complex JWKB method allows for the treatment of tunneling through the complexification of phase space. Finally, although KvH wavefunctions include the possibility of interference effects, interference is not observable when all observables are approximated as local operators on phase space. Observing interference effects requires consideration of nonlocal operations, e.g. through higher orders in the asymptotic theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1991

Vibrational relaxation and dissociation in nitrogen

Calculations of the vibrational and dissociation transition probabilities are made for N2-N2 and N2-N collisions by means of a semiclassical N-state approximation. The flaws in previous techniques are reviewed, with special attention given to the prediction of overtones. The method presented ignores the effects of molecular rotation and employs a revised extended Rydberg intermolecular potential to describe diatom-diatom and diatom-atom collisions. The collision velocities investigated exhibit probabilities of less than unity by means of the N-state method. The continuum is quantized to treat dissociation, and the collision results demonstrate probability enhancements for V-V-T transitions in both bound-bound and bound-free transitions. The technique is of particular interest for the theoretical modeling of reentry flows such as those encountered in aerobraking maneuvers.

Varghese, Philip L.↗
DOE OSTI2022

Cross-correlation spectra in interacting quantum dot systems

Two-color spin-noise spectroscopy of interacting electron spins in singly charged semiconductor quantum dots provides information on the interquantum dot interactions. We investigate the spin cross-correlation function in a quantum dot ensemble employing a modified semiclassical approach. Spin-correlation functions are calculated using a Hamilton quaternion approach that maintains local quantum mechanical properties of the spins. This method takes into account the effects of the nuclear-electric quadrupolar interactions, the randomness of the coupling constants, and the variation of the electron g factor on the spin-noise power spectra. We demonstrate that the quantum dot ensemble can be mapped on an effective two-quantum dot problem and discuss how the characteristic length scale of the interdot interaction modifies the low-frequency cross-correlation spectrum. Here, we argue that details on the interaction strength distribution can be extracted from the cross-correlation spectrum when applying a longitudinal or a transversal external magnetic field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Semiclassical Green’s functions and an instanton formulation of electron-transfer rates in the nonadiabatic limit

We present semiclassical approximations to Green’s functions of multidimensional systems, extending Gutzwiller’s work to the classically forbidden region. Based on steepest-descent integrals over these functions, we derive an instanton method for computing the rate of nonadiabatic reactions, such as electron transfer, in the weak-coupling limit, where Fermi’s golden-rule can be employed. This generalizes Marcus theory to systems for which the environment free-energy curves are not harmonic and where nuclear tunnelling plays a role. The derivation avoids using the Im F method or short-time approximations to real-time correlation functions. A clear physical interpretation of the nuclear tunnelling processes involved in an electron-transfer reaction is thus provided. In Paper II [J. O. Richardson, J. Chem. Phys. 143, 134116 (2015)], we discuss numerical evaluation of the formulae.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Peripheral elastic and inelastic scattering of {sup 17,18}O on light targets at 12 MeV/nucleon

The elastic and inelastic scattering of {sup 17,18}O with light targets has been undertaken at 12 MeV/nucleon in order to determine the optical potentials needed for the transfer reaction {sup 13}C({sup 17}O,{sup 18}O){sup 12}C. Optical potentials in both incoming and outgoing channels have been determined in a single experiment. This transfer reaction was used to infer the direct capture rate to the {sup 17}F(p,γ){sup 18}Ne which is essential to estimate the production of {sup 18}F at stellar energies in ONe novae. We demonstrate the stability of the ANC method and OMP results using good quality elastic and inelastic scattering data with stable beams. The peripherality of our reaction is inferred from a semiclassical decomposition of the total scattering amplitude into barrier and internal barrier components. Comparison between elastic scattering of {sup 17}O, {sup 18}O and {sup 16}O projectiles is made.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Reexamining classical and quantum models for the D-Wave One processor: The role of excited states and ground state degeneracy

We revisit the evidence for quantum annealing in the D-Wave One device (DW1) based on the study of random Ising instances. Using the probability distributions of finding the ground states of such instances, previous work found agreement with both simulated quantum annealing (SQA) and a classical rotor model. Thus the DW1 ground state success probabilities are consistent with both models, and a different measure is needed to distinguish the data and the models. Here in this paper we consider measures that account for ground state degeneracy and the distributions of excited states, and present evidence that for these new measures neither SQA nor the classical rotor model correlate perfectly with the DW1 experiments. We thus provide evidence that SQA and the classical rotor model, both of which are classically efficient algorithms, do not satisfactorily explain all the DW1 data. A complete model for the DW1 remains an open problem. Using the same criteria we find that, on the other hand, SQA and the classical rotor model correlate closely with each other. To explain this we show that the rotor model can be derived as the semiclassical limit of the spin-coherent states path integral. We also find differences in which set of ground states is found by each method, though this feature is sensitive to calibration errors of the DW1 device and to simulation parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The electronic structure and thermoelectric properties of BiTl{sub 9}Te{sub 6} and SbTl{sub 9}Te{sub 6}: First-principles calculations

The electronic structure and thermoelectric properties of MTl{sub 9}Te{sub 6} (M = Bi, Sb) were studied using density functional theory and the semiclassical Boltzmann theory. It is found that the band gaps of BiTl{sub 9}Te{sub 6} and SbTl{sub 9}Te{sub 6} are equal to 0.59 eV and 0.72 eV, respectively. The relative large band gap and strong coupling between Sb s and Te p are helpful to the thermoelectric properties of SbTl{sub 9}Te{sub 6}. Near the bottom of the conduction bands, the number of band valleys of SbTl{sub 9}Te{sub 6} is four and is larger than that of BiTl{sub 9}Te{sub 6} (two band valleys), which will increase its Seebeck coefficient. Although BiTl{sub 9}Te{sub 6} has a larger electrical conductivity relative to relaxation time (σ/τ) along the z-direction than that of SbTl{sub 9}Te{sub 6}, the results show that the transport properties of SbTl{sub 9}Te{sub 6} are better than those of BiTl{sub 9}Te{sub 6} possibly due to its large Seebeck coefficient. The maximum value of power factor relative to relaxation time (S{sup 2}σ/τ) for SbTl{sub 9}Te{sub 6} reaches 4.30 × 10{sup 11 }W/K{sup 2} m s at 900 K, that is, originated from its relatively large Seebeck coefficient, suggesting its promising thermoelectric performance at high temperature.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Electronic and thermoelectric properties of InN studied using ab initio density functional theory and Boltzmann transport calculations

The thermoelectric properties of indium nitride in the most stable wurtzite phase (w-InN) as a function of electron and hole concentrations and temperature were studied by solving the semiclassical Boltzmann transport equations in conjunction with ab initio electronic structure calculations, within Density Functional Theory. Based on maximally localized Wannier function basis set and the ab initio band energies, results for the Seebeck coefficient are presented and compared with available experimental data for n-type as well as p-type systems. Also, theoretical results for electric conductivity and power factor are presented. Most cases showed good agreement between the calculated properties and experimental data for w-InN unintentionally and p-type doped with magnesium. Our predictions for temperature and concentration dependences of electrical conductivity and power factor revealed a promising use of InN for intermediate and high temperature thermoelectric applications. The rigid band approach and constant scattering time approximation were utilized in the calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Thermoelectric properties of IV–VI-based heterostructures and superlattices

Doping in a manner that introduces anisotropy in order to reduce thermal conductivity is a significant focus in thermoelectric research today. By solving the semiclassical Boltzmann transport equations in the constant scattering time (τ) approximation, in conjunction with ab initio electronic structure calculations, within Density Functional Theory, we compare the Seebeck coefficient (S) and figure of merit (ZT) of bulk PbTe to PbTe/SnTe/PbTe heterostructures and PbTe doping superlattices (SLs) with periodically doped planes. Bismuth and Thallium were used as the n- and p-type impurities, respectively. The effects of carrier concentration are considered via chemical potential variation in a rigid band approximation. The impurity bands near the Fermi level in the electronic structure of PbTe SLs are of Tl s- and Bi p-character, and this feature is independent of the doping concentration or the distance between impurity planes. We observe the impurity bands to have a metallic nature in the directions perpendicular to the doping planes, yet no improvement on the values of ZT is found when compared to bulk PbTe. For the PbTe/SnTe/PbTe heterostructures, the calculated S presents good agreement with recent experimental data, and an anisotropic behavior is observed for low carrier concentrations (n<10{sup 18} cm{sup −3}). A large value of ZT{sub ||} (parallel to the growth direction) of 3.0 is predicted for n=4.7×10{sup 18} cm{sup −3} and T=700 K, whereas ZT{sub p} (perpendicular to the growth direction) is found to peak at 1.5 for n=1.7×10{sup 17} cm{sup −3}. Both electrical conductivity enhancement and thermal conductivity reduction are analyzed. - Graphical abstract: Figure of merit for PbTe/SnTe/PbTe heterostructure along the [0 0 1] direction, P.D. Borges, J.E. Petersen, L. Scolfaro, H.W. Leite Alves, T.H. Myers, Improved thermoelectric properties of IV–VI-based heterostructures and superlattices. - Highlights: • Thermoelectric properties of IV–VI-based heterostructures and superlattices. • High figure of merit is predicted for the PbTe/SnTe/PbTe heterostructure. • Nanotechnology has an important role for the development of thermoelectric devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1975

Analysis of a semiclassical model for rotational transition probabilities

A semiclassical model proposed by Pearson and Hansen (1974) for computing collision-induced transition probabilities in diatomic molecules is tested by the direct-simulation Monte Carlo method. Specifically, this model is described by point centers of repulsion for collision dynamics, and the resulting classical trajectories are used in conjunction with the Schroedinger equation for a rigid-rotator harmonic oscillator to compute the rotational energy transition probabilities necessary to evaluate the rotation-translation exchange phenomena. It is assumed that a single, average energy spacing exists between the initial state and possible final states for a given collision.

Deiwert, G. S.↗
DOE OSTI2015

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

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

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Time dependent semiclassical tunneling through one dimensional barriers using only real valued trajectories

The time independent semiclassical treatment of barrier tunneling has been understood for a very long time. Several semiclassical approaches to time dependent tunneling through barriers have also been presented. These typically involve trajectories for which the position variable is a complex function of time. In this paper, a method is presented that uses only real valued trajectories, thus avoiding the complications that can arise when complex trajectories are employed. This is accomplished by expressing the time dependent wave packet as an integration over momentum. The action function in the exponent in this expression is expanded to second order in the momentum. The expansion is around the momentum, p{sub 0{sup *}}, at which the derivative of the real part of the action is zero. The resulting Gaussian integral is then taken. The stationary phase approximation requires that the derivative of the full action is zero at the expansion point, and this leads to a complex initial momentum and complex tunneling trajectories. The “pseudo-stationary phase” approximation employed in this work results in real values for the initial momentum and real valued trajectories. The transmission probabilities obtained are found to be in good agreement with exact quantum results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Is it possible to create a universe in the laboratory by quantum tunneling?

We explore the possibility that a new universe can be created by producing a small bubble of false vacuum. The initial bubble is small enough to be produced without an initial singularity, but classically it could not become a universe - instead it would reach a maximum radius and then collapse. We investigate the possibility that quantum effects allow the bubble to tunnel into a larger bubble, of the same mass, which would then classically evolve to become a new universe. The calculation of the tunneling amplitude is attempted, in lowest order semiclassical approximation (in the thin-wall limit), using both a canonical and a functional integral approach. The canonical approach is found to have flaws, attributable to our method of space-time slicing. The functional integral approach leads to a Euclidean interpolating solution that is not a manifold. To describe it, we define an object which we call a 'pseudomanifold', and give a prescription to define its action. We conjecture that the tunneling probability to produce a new universe can be approximated using this action, and we show that this leads to a plausible result.

Farhi, Edward↗
DOE OSTI2020

Computational modeling of charge hopping dynamics along a disordered one-dimensional wire with energy gradients in quantum environments

This computational study investigates the effects of energy gradients on charge hopping dynamics along a one-dimensional chain of discrete sites coupled to quantum bath, which is modeled at the level of Pauli master equation (PME). This study also assesses the performance of different approximations for the hopping rates. Three different methods for solving the PME, a fourth order Runge–Kutta method, numerical diagonalization of the rate matrix followed by analytic propagation, and kinetic Monte Carlo simulation method, are tested and confirmed to produce virtually identical values of time dependent mean square displacement, diffusion constant, and mobility. Five different rate expressions, exact numerical evaluation of Fermi’s Golden Rule (FGR) rate, stationary phase interpolation (SPI) approximation, semiclassical approximation, classical Marcus rate, and Miller–Abrahams rate, are tested to help understand the effects of approximations in representing quantum environments in the presence of energy gradients. The results based on direct numerical evaluation of FGR rate exhibit transition from diffusive to non-diffusive behavior with the increase in the gradient and show that the charge transport in the quantum bath is more sensitive to the magnitude of the gradient and the disorder than in the classical bath. Among all the four approximations for the hopping rates, the SPI approximation is confirmed to work best overall. A comparison of two different methods to calculate the mobility identifies drift motion of the population distribution as the major source of non-diffusive behavior and provides more reliable information on the contribution of quantum bath.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗