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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

On application of the Snyder theory to macroscopic objects

Unitary representations of SO(4,1) are used for construction of quantum gravitational wave functions of macroscopic bodies. Feasible experimental verification of the theory are pointed out.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1967

Renormalized Born approximation.

Renormalizing approximate wave functions so that amplitude is correct by means of matrix, with applications to Born approximation

BORN APPROXIMATION↗
DOE OSTI2013

Diagnostics of the fine spectrum of a quantum well in laser heterostructures using ultrasonic deformation

This paper describes a new acoustoelectronic effect in laser nanoheterostructures, which is caused by hole energy modulation and intermixing of hole wave functions in the quantum well of a laser structure in response to ultrasonic deformation. Experimental data are presented which indicate that the laser output intensity and polarisation direction vary periodically, with the acoustic wave period. Theoretical analysis of experimental data is used to assess parameters of the quantum well and the strain distribution in the heterostructure. (semiconductor lasers. physics and technology)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Effective collision strengths for fine-structure transitions in Si VII

The effective collision strengths for electron-impact excitation of fine-structure transitions in Si VII are calculated as a function of electron temperature in the range 5000-2,000,000 K. The B-spline Breit-Pauli R-matrix method has been used to calculate collision strengths by electron impact. The target wave functions have been obtained using the multi-configuration Hartree-Fock method with term-dependent non-orthogonal orbitals. The 92 fine-structure levels belonging to the 46 LS states of 2s {sup 2}2p {sup 4}, 2s2p {sup 5}, 2p {sup 6}, 2s {sup 2}2p {sup 3}3s, 2s {sup 2}2p {sup 3}3p, 2s {sup 2}2p {sup 3}3d, and 2s2p {sup 4}3s configurations are included in our calculations of oscillator strengths and collision strengths. There are 4186 possible fine-structure allowed and forbidden transitions among the 92 levels. The present excitation energies, oscillator strengths, and collision strengths have been compared with previous theoretical results and available experimental data. Generally, a good agreement is found with the 6 LS-state close-coupling approximation results of Butler and Zeippen and the 44 LS-state distorted wave calculation of Bhatia and Landi.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Electronic structure and metallization of cubic GdH{sub 3} under pressure: Ab initio many-body GW calculations

The electronic structures of the cubic GdH{sub 3} are extensively investigated using the ab initio many-body GW calculations treating the Gd 4f electrons either in the core (4f-core) or in the valence states (4f-val). Different degrees of quasiparticle (QP) self-consistent calculations with the different starting points are used to correct the failures of the GGA/GGA + U/HSE03 calculations. In the 4f-core case, GGA + G{sub 0}W{sub 0} calculations give a fundamental band gap of 1.72 eV, while GGA+ GW{sub 0} or GGA + GW calculations present a larger band gap. In the 4f-val case, the nonlocal exchange-correlation (xc) functional HSE03 can account much better for the strong localization of the 4f states than the semilocal or Hubbard U corrected xc functional in the Kohn–Sham equation. We show that the fundamental gap of the antiferromagnetic (AFM) or ferromagnetic (FM) GdH{sub 3} can be opened up by solving the QP equation with improved starting point of eigenvalues and wave functions given by HSE03. The HSE03 + G{sub 0}W{sub 0} calculations present a fundamental band gap of 2.73 eV in the AFM configuration, and the results of the corresponding GW{sub 0} and GW calculations are 2.89 and 3.03 eV, respectively. In general, for the cubic structure, the fundamental gap from G{sub 0}W{sub 0} calculations in the 4f-core case is the closest to the real result. By G{sub 0}W{sub 0} calculations in the 4f-core case, we find that H or Gd defects can strongly affect the band structure, especially the H defects. We explain the mechanism in terms of the possible electron correlation on the hydrogen site. Under compression, the insulator-to-metal transition in the cubic GdH{sub 3} occurs around 40 GPa, which might be a satisfied prediction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Problem-free time-dependent variational principle for open quantum systems

Methods of quantum nuclear wave-function dynamics have become very efficient in simulating large isolated systems using the time-dependent variational principle (TDVP). However, a straightforward extension of the TDVP to the density matrix framework gives rise to methods that do not conserve the energy in the isolated system limit and the total system population for open systems where only energy exchange with environment is allowed. These problems arise when the system density is in a mixed state and is simulated using an incomplete basis. Thus, the basis set incompleteness, which is inevitable in practical calculations, creates artificial channels for energy and population dissipation. To overcome this unphysical behavior, we have introduced a constrained Lagrangian formulation of TDVP applied to a non-stochastic open system Schrödinger equation [L. Joubert-Doriol, I. G. Ryabinkin, and A. F. Izmaylov, J. Chem. Phys. 141, 234112 (2014)]. While our formulation can be applied to any variational ansatz for the system density matrix, derivation of working equations and numerical assessment is done within the variational multiconfiguration Gaussian approach for a two-dimensional linear vibronic coupling model system interacting with a harmonic bath.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Intra- and inter-atomic optical transitions of Fe, Co, and Ni ferrocyanides studied using first-principles many-electron calculations

We have investigated the electronic structures and optical properties of Fe, Co, and Ni ferrocyanide nanoparticles using first-principles relativistic many-electron calculations. The overall features of the theoretical absorption spectra for Fe, Ni, and Co ferrocyanides calculated using a first-principles many-electron method well reproduced the experimental one. The origins of the experimental absorption spectra were clarified by performing a configuration analysis based on the many-electron wave functions. For Fe ferrocyanide, the experimental absorption peaks originated from not only the charge-transfer transitions from Fe{sup 2+} to Fe{sup 3+} but also the 3d-3d intra-transitions of Fe{sup 3+} ions. In addition, the spin crossover transition of Fe{sup 3+} predicted by the many-electron calculations was about 0.24 eV. For Co ferrocyanide, the experimental absorption peaks were mainly attributed to the 3d-3d intra-transitions of Fe{sup 2+} ions. In contrast to the Fe and Co ferrocyanides, Ni ferrocyanide showed that the absorption peaks originated from the 3d-3d intra-transitions of Ni{sup 3+} ions in a low-energy region, while from both the 3d-3d intra-transitions of Fe{sup 2+} ions and the charge-transfer transitions from Fe{sup 2+} to Ni{sup 3+} in a high-energy region. These results were quite different from those of density-functional theory (DFT) calculations. The discrepancy between the results of DFT calculations and those of many-electron calculations suggested that the intra- and inter-atomic transitions of transition metal ions are significantly affected by the many-body effects of strongly correlated 3d electrons.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Selfsimilar and fractal analysis of n-type delta-doped quasiregular GaAs quantum wells

We study the electronic structure of n-type delta-doped quantum wells in GaAs in which the multiple well system is built according to the Fibonacci sequence. The building blocks A and B correspond to delta-doped wells with impurities densities n{sub 2DA} and n{sub 2DB}, and the same well width. The Thomas-Fermi approximation, the semi-empirical sp{sub 3}s* tight-binding model including spin, the Surface Green Function Matching method and the Transfer Matrix approach were implemented to obtain the confining potential, the electronic structure and the selfsimilarity of the spectrum. The fragmentation of the electronic spectra is observed whenever the building blocks A and B interact and it increases as the difference of impurities density between A and B increases as well. The wave function of the first sate of the fragmented bands presents critical characteristics, this is, it is not a localized state nor a extended one as well as it has selfsimilar features. So, the quasiregular characteristics are preserved irrespective of the complexity of the system and can affect the performance of devices based on these structures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Quantum coherent plasmon in silver nanowires: A real-time TDDFT study

A plasmon-like phenomenon, arising from coinciding resonant excitations of different electronic characteristics in 1D silver nanowires, has been proposed based on theoretical linear absorption spectra. Such a molecular plasmon holds the potential for anisotropic nanoplasmonic applications. However, its dynamical nature remains unexplored. In this work, quantum dynamics of longitudinal and transverse excitations in 1D silver nanowires are carried out within the real-time time-dependent density functional theory framework. The anisotropic electron dynamics confirm that the transverse transitions of different electronic characteristics are collective in nature and oscillate in-phase with respect to each other. Analysis of the time evolutions of participating one-electron wave functions suggests that the transverse transitions form a coherent wave packet that gives rise to a strong plasmon resonance at the molecular level.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗