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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
NASA NTRS1980

Electron-impact excitation of Li II in the distorted-wave approximation

The 1(1)S yields 2(3)P electron-impact-excitation cross section for Li II is calculated in the distorted-wave approximation. Two forms of the distorted-wave method are examined; in the first form both the initial and final wave functions are distorted, while in the second form only the initial wave function is distorted. In both forms a partial-wave expansion of the scattered amplitude is made, and exchange is incorporated in a consistent manner. The effects of including more than one configuration in the target-state wave function are also examined. For incident energies greater than 90 eV, distorted-wave calculations agree moderately well with recent experimental and theoretical results.

Pindzola, M. S.↗
DOE OSTI2015

Nodal surfaces and interdimensional degeneracies

The aim of this paper is to shed light on the topology and properties of the nodes (i.e., the zeros of the wave function) in electronic systems. Using the “electrons on a sphere” model, we study the nodes of two-, three-, and four-electron systems in various ferromagnetic configurations (sp, p{sup 2}, sd, pd, p{sup 3}, sp{sup 2}, and sp{sup 3}). In some particular cases (sp, p{sup 2}, sd, pd, and p{sup 3}), we rigorously prove that the non-interacting wave function has the same nodes as the exact (yet unknown) wave function. The number of atomic and molecular systems for which the exact nodes are known analytically is very limited and we show here that this peculiar feature can be attributed to interdimensional degeneracies. Although we have not been able to prove it rigorously, we conjecture that the nodes of the non-interacting wave function for the sp{sup 3} configuration are exact.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Auxiliary-Field Quantum Monte Carlo Simulations of Strongly-Correlated Molecules and Solids

We propose a method of implementing projected wave functions for second-quantized auxiliary-field quantum Monte Carlo (AFQMC) techniques. The method is based on expressing the two-body projector as one-body terms coupled to binary Ising fields. To benchmark the method, we choose to study the two-dimensional (2D) one-band Hubbard model with repulsive interactions using the constrained-path MC (CPMC). The CPMC uses a trial wave function to guide the random walks so that the so-called fermion sign problem can be eliminated. The trial wave function also serves as the importance function in Monte Carlo sampling. As such, the quality of the trial wave function has a direct impact to the efficiency and accuracy of the simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1989

A numerically exact full wave packet approach to molecule-surface scattering

A numerically exact spectral method for solving the time-dependent Schroedinger equation in spherical coordinates is described. The angular dependence of the wave function is represented on a two-dimensional grid of evenly spaced points. The fast Fourier transform algorithm is used to transform between the angle space representation of the wave function and its conjugate representation in momentum space. The time propagation of the wave function is evaluated using an expansion of the time evolution operator as a series of Chebyshev polynomials. Calculations performed for a model system representing H2 scattering from a rectangular corrugated surface yield transition probabilities that are in excellent agreement with those obtained using the close-coupling wave packet (CCWP) method. However, the new method is found to require substantially more computation time than the CCWP method because of the large number of grid points needed to represent the angular dependence of the wave function and the variation in the number of terms required in the Chebyshev representation of the time evolution operator.

Mowrey, R. C.↗
NASA NTRS1992

Resolution properties of the Fourier method for discontinuous waves

In this paper we discuss the wave-resolution properties of the Fourier approximations of a wave function with discontinuities. It is well known that a minimum of two points per wave is needed to resolve a periodic wave function using Fourier expansions. For Chebyshev approximations of a wave function, a minimum of pi points per wave is needed. Here we obtain an estimate for the minimum number of points per wave to resolve a discontinuous wave based on its Fourier coefficients. In our recent work on overcoming the Gibbs phenomenon, we have shown that the Fourier coefficients of a discontinuous function contain enough information to reconstruct with exponential accuracy the coefficient of a rapidly converging Gegenbauer expansion. We therefore study the resolution properties of a Gegenbauer expansion where both the number of terms and the order increase.

Gottlieb, David↗
NASA NTRS1993

Quantum wormholes and harmonic oscillators

The quantum state of a wormhole can be represented by a path integral over all asymptotically Euclidean four-geometries and all matter fields which have prescribed values, the arguments of the wave function, on a three-surface which divides the space time manifold into two disconnected parts. Minisuperspace models which consist of a homogeneous massless scalar field coupled to a Friedmann-Robertson-Walker space time are considered. Once the path integral over the lapse function is performed, the requirement that the space time be asymptotically Euclidean can be accomplished by fixing the asymptotic gravitational momentum in the remaining path integral. It is argued that there does not exist any wave function which corresponds to asymptotic field configurations such that the effective gravitational constant is negative in the asymptotic region. Then, the wormhole wave functions can be written as linear combinations of harmonic oscillator wave functions.

Garay, Luis J.↗
DOE OSTI2014

Scattering problems in the fractional quantum mechanics governed by the 2D space-fractional Schrödinger equation

The 2D space-fractional Schrödinger equation in the time-independent and time-dependent cases for the scattering problems in the fractional quantum mechanics is studied. We define the Green's functions for the two cases and give the mathematical expression of them in infinite series form and in terms of some special functions. The asymptotic formulas of the Green's functions are also given, and applied to get the approximate wave functions for the fractional quantum scattering problems. These results contain those in the standard (integer) quantum mechanics as special cases, and can be applied to study the complex quantum systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Pion and Kaon Valence-quark Parton Quasidistributions

Algebraic Ansatze for the Poincare-covariant Bethe-Salpeter wave functions of the pion and kaon arc used to calculate their light-front wave functions, parton distribution amplitudes, parton quasidistribution amplitudes, valence parton distribution functions, and parton quasidistribution functions (PqDFs). The light-front wave functions arc broad, concave functions, and the scale of flavor-symmetry violation in the kaon is roughly 15%, being set by the ratio of emergent masses in the s- and u-quark sectors. Parton quasidistribution amplitudes computed with longitudinal momentum P z = 1.75 GeV provide a semiquantitatively accurate representation of the objective parton distribution amplitude, but even with P z = 3 GeV, they cannot provide information about this amplitude's end point behavior. On the valence-quark domain, similar outcomes characterize PqDFs. Lastly, in this connection, however, the ratio of kaon-to-pion u-quark PqDFs is found to provide a good approximation to the true parton distribution function ratio on 0.4 ≲ x ≲ 0.8, suggesting that with existing resources computations of ratios of parton quasidistributions can yield results that support empirical comparison.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Optimization of the Jastrow factor using the random-phase approximation and a similarity-transformed Hamiltonian: Application to band-structure calculation for some semiconductors and insulators

Based on the random-phase approximation and the transcorrelated (TC) method, we optimize the Jastrow factor together with one-electron orbitals in the Slater determinant in the correlated wave function with a new scheme for periodic systems. The TC method is one of the promising wave function theories for first-principles electronic structure calculation, where the many-body wave function is approximated as a product of a Slater determinant and a Jastrow factor, and the Hamiltonian is similarity-transformed by the Jastrow factor. Using this similarity-transformed Hamiltonian, we can optimize the one-electron orbitals without evaluating 3N-dimensional integrations for the N-electron system. In contrast, optimization of the Jastrow factor within the framework of the TC method is computationally much more expensive and has not been performed for solid-state calculations before. In this study, we also benefit from the similarity-transformation in optimizing the Jastrow factor. Our optimization scheme is tested in applications to some solids from narrow-gap semiconductors to wide-gap insulators, and it is verified that the band gap of a wide-gap insulator and the lattice constants of some solids are improved by this optimization with reasonable computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Dynamic processes and polarizability of sodium atom in Debye plasmas

Dynamic processes including excitation and ionization, and spectrum parameters including the oscillator strengths, dipole polarizabilities from the orbital 3s,3p of sodium atom embedded in weakly coupled plasma are investigated in the entire energy range of a non-relativistic regime. The interaction between the valence electron and the atomic core is simulated by a model potential, and the plasma screening of the Coulomb interaction between charged particles is described by the Debye-Hückel model. The screening of Coulomb interactions reduces the number of bound states, decreases their binding energies, broadens their radial distribution of electron wave functions, and significantly changes the continuum wave functions including the amplitudes and phase-shift. These changes strongly affect the dipole matrix elements between the bound-bound and bound-continuum states, and even the oscillator strengths, the photo-ionization cross sections and the dipole polarizabilities. The plasma screening effect changes the interaction between the valence electron and the atomic core into a short-range potential. The energy behaviors of photo-ionization cross sections are unfolded, for instance, its low-energy behavior (obeying Wigner threshold law), and the appearance of multiple shape and virtual-state resonances when the upper bound states emerge into the continuum. The Combet-Farnoux and Cooper minima in the photo-ionization cross sections are also investigated, and here, the Cooper minima appear not only for the l→l+1 channel but also for l→l−1 one, different from that of hydrogen-like ions in a Debye plasma, which appear only in the l→l+1 channel. The total static electric dipole polarizabilities monotonously and dramatically increase with the plasma screening effect increasing, which are similar to those of hydrogen-like ions and lithium atom. Comparison of calculated results for the oscillator strength, the photo-ionization cross section and polarizability with the results of other authors, when available, is made.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Control-Affine Schrödinger Bridge and Generalized Bohm Potential

From a stochastic control perspective, the Schrödinger bridge is a density-valued continuous curve parameterized by time that connects a given pair of initial and terminal probability densities via minimum effort controlled Brownian motion. The control-affine Schrödinger bridge extends this idea to a generic control-affine Itô diffusion, possibly with an additive state cost. Here, in this letter, we recast the necessary conditions of optimality for the control-affine Schrödinger bridge problem as a two point boundary value problem for a quantum mechanical Schrödinger PDE with complex potential. This complex-valued potential is a generalization of the real-valued Bohm potential in quantum mechanics. Our derived potential is akin to the optical potential in nuclear physics where the real part of the potential encodes elastic scattering (transmission of wave function), and the imaginary part encodes inelastic scattering (absorption of wave function). The key takeaway is that the process noise that drives the evolution of probability densities induces an absorbing medium in the evolution of wave function. These results make new connections between control theory and non-equilibrium statistical mechanics through the lens of quantum mechanics.

Markov processes↗
NASA NTRS1972

On optimizing the treatment of exchange perturbations.

Most theories of exchange perturbations would give the exact energy and wave function if carried out to an infinite order. However, the different methods give different values for the second-order energy, and different values for E(1), the expectation value of the Hamiltonian corresponding to the zeroth- plus first-order wave function. In the presented paper, it is shown that the zeroth- plus first-order wave function obtained by optimizing the basic equation which is used in most exchange perturbation treatments is the exact wave function for the perturbation system and E(1) is the exact energy.

Hirschfelder, J. O.↗
DOE OSTI2016

Primordial fluctuations from complex AdS saddle points

One proposal for dS/CFT is that the Hartle-Hawking (HH) wave function in the large volume limit is equal to the partition function of a Euclidean CFT deformed by various operators. All saddle points defining the semiclassical HH wave function in cosmology have a representation in which their interior geometry is part of a Euclidean AdS domain wall with complex matter fields. We compute the wave functions of scalar and tensor perturbations around homogeneous isotropic complex saddle points, turning on single scalar field matter only. We compare their predictions for the spectra of CMB perturbations with those of a different dS/CFT proposal based on the analytic continuation of inflationary universes to real asymptotically AdS domain walls. We find the predictions of both bulk calculations agree to first order in the slow roll parameters, but there is a difference at higher order which, we argue, is a signature of the HH state of the fluctuations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Entanglement and the double copy

We construct entangled states of gluons that scatter exactly as if they were gravitons. Operationally, these objects implement the double copy at the level of the wave function. Our analysis begins with a general ansatz for a wave function characterizing gluons in two copies of SU(N ) gauge theory. Given relatively minimal assumptions following from permutation invariance and dimensional analysis, the three- and four-particle wave functions generate scattering amplitudes that automatically coincide exactly with gravity, modulo normalization. For five-particle scattering the match is not automatic but imposing certain known selection rules on the amplitude is sufficient to uniquely reproduce gravity. The resulting amplitudes exhibit a color-dressed and permutation-invariant form of the usual double copy relations. We compute the entanglement entropy between the two gauge theory copies and learn that these states are maximally-entangled at large N. Moreover, this approach extends immediately to effective field theories, where Born-Infeld photons and Galileons can be similarly recast as entangled gluons and pions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Explicitly correlated ring-coupled-cluster-doubles theory

The connection between the random-phase approximation and the ring-coupled-cluster-doubles method bridges the gap between density-functional and wave-function theories and the importance of the random-phase approximation lies in both its broad applicability and this linking role in electronic-structure theory. In this contribution, we present an explicitly correlated approach to the random-phase approximation, based on the direct ring-coupled-cluster-doubles ansatz, which overcomes the problem of slow basis-set convergence, inherent to the random-phase approximation. Benchmark results for a test set of 106 molecules and a selection of 10 organic complexes from the S22 test set demonstrate that convergence to within 99% of the basis-set limit is reached for triple-zeta basis sets for atomisation energies, while quadruple-zeta basis sets are required for interaction energies. Corrections due to single excitations into the complementary auxiliary space reduce the basis-set incompleteness error by one order of magnitude, while contributions due to the coupling of conventional and geminal amplitudes are in general negligible. We find that a non-iterative explicitly correlated correction to first order in perturbation theory exhibits the best ratio of accuracy to computational cost.

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

Detecting crystal symmetry fractionalization from the ground state: Application to Z 2 spin liquids on the kagome lattice

In quantum spin liquid states, the fractionalized spinon excitations can carry fractional crystal symmetry quantum numbers, and this symmetry fractionalization distinguishes different symmetry-enriched spin liquid states with identical intrinsic topological order. In this work we propose a simple way to detect signatures of such crystal symmetry fractionalizations from the crystal symmetry representations of the ground state wave function. We demonstrate our method on projected Z 2 spin liquid wave functions on the kagome lattice, and show that it can be used to classify generic wave functions. Furthermore our method can be used to distinguish several proposed candidates of Z 2 spin liquid states on the kagome lattice.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effect of Linker Structure and Functionalization on Secondary Gas Formation in Metal–Organic Frameworks

Rare-earth terephthalic acid (BDC)-based metal–organic frameworks (MOFs) are promising candidate materials for acid gas separation and adsorption from flue gas streams. However, previous simulations have shown that acid gases (H 2 O, NO 2 , and SO 2 ) react with the hydroxyl on the BDC linkers to form protonated acid gases as a potential degradation mechanism. Herein, gas-phase computational approaches were used to identify the formation energies of these secondary protonated acid gases across multiple BDC linker molecules. Formation energies for secondary protonated acid gases were evaluated using both density functional theory (DFT) and correlated wave function methods for varying BDC–gas reaction mechanisms. Upon validation of DFT to reproduce wave function calculation results, rotated conformational linkers and chemically functionalized BDC linkers with -OH, -NH 2 , and -SH were investigated. Furthermore, the calculations show that the rotational conformation affects the molecule stability. Double-functionalized BDC linkers, where two functional groups are substituted onto BDC, showed varied reaction energies depending on whether the functional groups donate or withdraw electrons from the aromatic system. Based on these results, BDC linker design must balance adsorption performance with degradation via linker dehydrogenation for the design of stable MOFs for acid gas separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗