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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

On the bond distance in methane

The equilibrium bond distance in methane has been optimized using coupled-pair functional and contracted CI wave functions, and a Gaussian basis that includes g-type functions on carbon and d-type functions on hydrogen. The resulting bond distance, when corrected for core-valance correlation effects, agrees with the experimental value of 2.052 a(0) to within the experimental uncertainty of 0.002 a(0). The main source of error in the best previous studies, which showed discrepancies with experiment of 0.007 a(0) is shown to be basis set incompleteness. In particular, it is important that the basis set be close to saturation, at least for the lower angular quantum numbers.

Bowen-Jenkins, Philippa↗
DOE OSTI2025

Attosecond X-Ray Core-Level Chronoscopy of Aromatic Molecules

Attosecond photoemission or photoionization delays are a unique probe of the structure and the electronic dynamics of matter. However, the spectral congestion of valence photoelectron spectra sets fundamental limits to the complexity of systems that can be studied, and the delocalization of valence electron wave functions blurs the spatial origin of the photoelectron wave packet. Using attosecond x-ray pulses from LCLS, we demonstrate the key advantages of measuring core-level delays: The photoelectron spectra remain atomlike, the measurements become element specific, and the observed scattering dynamics originate from a pointlike source when multicenter interference effects are negligible. We exploit these unique features to reveal the effects of changing functional groups (C-H vs N) and symmetry on attosecond scattering dynamics by measuring and calculating the photoionization delays between N−1⁢𝑠 and C−1⁢𝑠 core shells of a series of aromatic azabenzene molecules. Remarkably, the delays increase with the number of nitrogen atoms in the molecule and reveal multiple resonances. We identify two previously unknown mechanisms regulating the associated attosecond dynamics, namely the enhanced confinement of the trapped wave function with the replacement of C-H groups by N atoms and the decrease of the coupling strength among the photoemitted partial waves with increasing symmetry. This study demonstrates the unique opportunities opened by measurements of core-level photoionization delays for unraveling attosecond electron dynamics in complex matter.

Ji, Jia-Bao [Eidgenoessische Technische Hochschule↗
DOE OSTI2013

Self-interaction corrected density functional calculations of molecular Rydberg states

A method is presented for calculating the wave function and energy of Rydberg excited states of molecules. A good estimate of the Rydberg state orbital is obtained using ground state density functional theory including Perdew-Zunger self-interaction correction and an optimized effective potential. The total energy of the excited molecule is obtained using the Delta Self-Consistent Field method where an electron is removed from the highest occupied orbital and placed in the Rydberg orbital. Results are presented for the first few Rydberg states of NH{sub 3}, H{sub 2}O, H{sub 2}CO, C{sub 2}H{sub 4}, and N(CH{sub 3}){sub 3}. The mean absolute error in the energy of the 33 molecular Rydberg states presented here is 0.18 eV. The orbitals are represented on a real space grid, avoiding the dependence on diffuse atomic basis sets. As in standard density functional theory calculations, the computational effort scales as NM{sup 2} where N is the number of orbitals and M is the number of grid points included in the calculation. Due to the slow scaling of the computational effort with system size and the high level of parallelism in the real space grid approach, the method presented here makes it possible to estimate Rydberg electron binding energy in large molecules.

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

Generic expansion of the Jastrow correlation factor in polynomials satisfying symmetry and cusp conditions

Jastrow correlation factors play an important role in quantum Monte Carlo calculations. Together with an orbital based antisymmetric function, they allow the construction of highly accurate correlation wave functions. In this paper, a generic expansion of the Jastrow correlation function in terms of polynomials that satisfy both the electron exchange symmetry constraint and the cusp conditions is presented. In particular, an expansion of the three-body electron-electron-nucleus contribution in terms of cuspless homogeneous symmetric polynomials is proposed. The polynomials can be expressed in fairly arbitrary scaling function allowing a generic implementation of the Jastrow factor. It is demonstrated with a few examples that the new Jastrow factor achieves 85%–90% of the total correlation energy in a variational quantum Monte Carlo calculation and more than 90% of the diffusion Monte Carlo correlation energy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

A Generalized Variational Principle with Applications to Excited State Mean Field Theory

We present a generalization of the variational principle that is compatible with any Hamiltonian eigenstate that can be specified uniquely by a list of properties. This variational principle appears to be compatible with a wide range of electronic structure methods, including mean field theory, density functional theory, multireference theory, and quantum Monte Carlo. Like the standard variational principle, this generalized variational principle amounts to the optimization of a nonlinear function that, in the limit of an arbitrarily flexible wave function, has the desired Hamiltonian eigenstate as its global minimum. Unlike the standard variational principle, it can target excited states and select individual states in cases of degeneracy or near-degeneracy. As an initial demonstration of how this approach can be useful in practice, we employ it to improve the optimization efficiency of excited state mean field theory by an order of magnitude. With this improved optimization, we are able to demonstrate that the accuracy of the corresponding second-order perturbation theory rivals that of singles-and-doubles equation-of-motion coupled cluster in a substantially broader set of molecules than could be explored by our previous optimization methodology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Positron scattering from hydrogen atom embedded in weakly coupled plasma

The positron-hydrogen collision problem in weakly coupled plasma environment has been investigated by applying a formulation of the three-body collision problem in the form of coupled multi-channel two-body Lippmann-Schwinger equations. The interactions among the charged particles in the plasma have been represented by Debye-Huckel potentials. A simple variational hydrogenic wave function has been employed to calculate the partial-wave scattering amplitude. Plasma screening effects on various possible mode of fragmentation of the system e{sup +}+H(1s) during the collision, such as 1s{yields}1s and 2s{yields}2s elastic collisions, 1s{yields}2s excitation, positronium formation, elastic proton-positronium collisions, have been reported. Furthermore, a detailed study has been made on differential and total cross sections of the above processes in the energy range 13.6-350 eV of the incident positron.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

Positron scattering from hydrogen atom embedded in dense quantum plasma

Scattering of positrons from the ground state of hydrogen atoms embedded in dense quantum plasma has been investigated by applying a formulation of the three-body collision problem in the form of coupled multi-channel two-body Lippmann-Schwinger equations. The interactions among the charged particles in dense quantum plasma have been represented by exponential cosine-screened Coulomb potentials. Variationally determined hydrogenic wave function has been employed to calculate the partial-wave scattering amplitude. Plasma screening effects on various possible mode of fragmentation of the system e{sup +}+H(1s) during the collision, such as 1s→1s and 2s→2s elastic collisions, 1s→2s excitation, positronium formation, elastic proton-positronium collisions, have been reported in the energy range 13.6-350 eV. Furthermore, a comparison has been made on the plasma screening effect of a dense quantum plasma with that of a weakly coupled plasma for which the plasma screening effect has been represented by the Debye model. Our results for the unscreened case are in fair agreement with some of the most accurate results available in the literature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Quantum Phases and Collective Excitations of a Spin-Orbit-Coupled Bose–Einstein Condensate in a One-Dimensional Optical Lattice

The ground state of a spin-orbit-coupled Bose gas in a one-dimensional optical lattice is known to exhibit a mixed regime, where the condensate wave function is given by a superposition of multiple Bloch-wave components, and an unmixed one, in which the atoms occupy a single Bloch state. The unmixed regime features two unpolarized Bloch-wave phases, having quasimomentum at the center or at the edge of the first Brillouin zone, and a polarized Bloch-wave phase at intermediate quasimomenta. By calculating the critical values of the Raman coupling and of the lattice strength at the transitions among the various phases, we show the existence of a tricritical point where the mixed, the polarized and the edge-quasimomentum phases meet, and whose appearance is a consequence of the spin-dependent interaction. Furthermore, we evaluate the excitation spectrum in the unmixed regime and we characterize the behavior of the phonon and the roton modes, pointing out the instabilities occurring when a phase transition is approached.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Quantum information entropies for position-dependent mass Schrödinger problem

The Shannon entropy for the position-dependent Schrödinger equation for a particle with a nonuniform solitonic mass density is evaluated in the case of a trivial null potential. The position S{sub x} and momentum S{sub p} information entropies for the three lowest-lying states are calculated. In particular, for these states, we are able to derive analytical solutions for the S{sub x} entropy as well as for the Fourier transformed wave functions, while the S{sub p} quantity is calculated numerically. We notice the behavior of the S{sub x} entropy, namely, it decreases as the mass barrier width narrows and becomes negative beyond a particular width. The negative Shannon entropy exists for the probability densities that are highly localized. The mass barrier determines the stability of the system. The dependence of S{sub p} on the width is contrary to the one for S{sub x}. Some interesting features of the information entropy densities ρ{sub s}(x) and ρ{sub s}(p) are demonstrated. In addition, the Bialynicki-Birula–Mycielski (BBM) inequality is tested for a number of states and found to hold for all the cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1967

Spin-projected and extended SCF calculations.

Spin restricted, unrestricted, projected unrestricted and extended SCF wave functions energies compared, discussing calculation method for spin extended SCF functions

WAVE FUNCTION↗
DOE OSTI2013

An exactly solvable three-dimensional nonlinear quantum oscillator

Exact analytical, closed-form solutions, expressed in terms of special functions, are presented for the case of a three-dimensional nonlinear quantum oscillator with a position dependent mass. This system is the generalization of the corresponding one-dimensional system, which has been the focus of recent attention. In contrast to other approaches, we are able to obtain solutions in terms of special functions, without a reliance upon a Rodrigues-type of formula. The wave functions of the quantum oscillator have the familiar spherical harmonic solutions for the angular part. For the s-states of the system, the radial equation accepts solutions that have been recently found for the one-dimensional nonlinear quantum oscillator, given in terms of associated Legendre functions, along with a constant shift in the energy eigenvalues. Radial solutions are obtained for all angular momentum states, along with the complete energy spectrum of the bound states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Some aspects of the five-dimensional Lovelock black hole spacetime: Strong homotopy retract, perihelion precession and quasistationary levels

Highlights: • Some topological aspects are explored. • The perihelion precession is calculated. • The general Heun functions are applied to obtain analytical solutions. • The quasibound states and the radial wave eigenfunctions are obtained. In this work we explore some mathematical physics aspects of the spherically symmetric Lovelock black hole in high dimensions. Intended for this aim, we thoroughly consider the metric corresponding to the five-dimensional Lovelock black hole spacetime. We construct the strong retractions by the geodesic equations on the background under consideration. As a result, from the topological point of view, we construct the theory of strong homotopy retract, which will allow us, in principle, to better understand some of its suitable applications on astrophysics and cosmology, in particular, in the analysis of the spacetime singularities. We find the solutions of the equation of motion for both radial and angular coordinates, and then we describe the outer (“exterior”) and lower (“interior”) apparent horizons. Indeed, the outer apparent horizon is the last surface from which the light waves could still escape from the black hole. Thus, it is meaningful to analyze some physical phenomena related to quantum particles propagating outside the exterior apparent horizon, in particular, we discuss the quasistationary levels of scalar fields and their radial wave functions, which are given in terms of the general Heun functions. We also calculate the perihelion precession in this background.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗