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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

Practical method for highly accurate large-scale surface calculations

An accurate and efficient film linearized muffin-tin orbital (FLMTO) technique for surface electronic-structure calculations is presented which uses only 60-70 basis functions, as opposed to the 300 functions used in the linear augmented plane-wave method. Calculations for three different (3d and 4d) transition-metal films resulted in high quality results for five-layer slabs of Cu(001), Fe(001), and Ru(001), in addition to good results for the work functions and projected density of states. By retaining the LMTO small basis size, computer time and memory are reduced, making practical the study of systems with a larger number of atoms in the two-dimensional unit cell.

Fernando, G. W.↗
NASA NTRS1982

Oscillator strengths and collision strengths for some ions of oxygen and sulphur

Collision strengths for electron impact excitation of the O II, O III, S II and S III for some transitions in the ultraviolet of the type ns(sup 2) np(sup q) yields ns np(sup q +1), ns(sup 2) np(sup q) yields ns(sup 2) np(sup q-1) (n+1)s and 3s2 3p(sup q) yields 352 3p(sup q -1) 3d are calculated in a close coupling approximation for an energy rate up to one million K. Configuration interaction target wave functions which give oscillator strengths accurate to 10% for O II and O III, and 20-30% for S II and S III, are used in the expansion. Accurate knowledge of the electron impact excitation cross sections is particularly significant for a proper interpretation of the combined ultraviolet observations of the Voyager UVS and IUE results on properties of the Io plasma torus.

Ho, Y. K.↗
NASA NTRS1994

Flow properties of the solar wind obtained from white light data and a two-fluid model

The flow properties of the solar wind from 1 R(sub s) to 1 AU were obtained using a two fluid model constrained by density and scale height temperatures derived from white light observations, as well as knowledge of the electron temperature in coronal holes. The observations were obtained with the white light coronographs on SPARTAN 201-1 and at Mauna Loa (Hawaii), in a north polar coronal hole from 1.16 to 5.5 R(sub s) on 11 Apr. 1993. By specifying the density, temperature, Alfven wave velocity amplitude and heating function at the coronal base, it was found that the model parameters fit well the constraints of the empirical density profiles and temperatures. The optimal range of the input parameters was found to yield a higher proton temperature than electron temperature in the inner corona. The results indicate that no preferential heating of the protons at larger distances is needed to produce higher proton than electron temperatures at 1 AU, as observed in the high speed solar wind.

Habbal, Shadia Rifai↗
DOE OSTI2024

Disentangling the physics of the attractive Hubbard model as a fully interacting model of fermions via the accessible and symmetry-resolved entanglement entropies

The complicated ways in which electrons interact in many-body systems such as molecules and materials have long been viewed through the lens of local electron correlation and associated correlation functions. However, quantum information science has demonstrated that more global diagnostics of quantum states like the entanglement entropy can provide a complementary and clarifying lens on electronic behavior. One particularly useful measure that can be used to distinguish between quantum and classical sources of entanglement is the accessible entanglement, the entanglement available as a quantum resource for systems subject to conservation laws, such as fixed particle number, due to superselection rules. In this work, we introduce an algorithm and demonstrate how to compute accessible and symmetry-resolved entanglements for interacting fermion systems. This is accomplished by combining an incremental version of the swap algorithm with a recursive auxiliary field quantum Monte Carlo algorithm recently developed by the authors. We apply these tools to study the pairing and charge density waves exhibited in the paradigmatic attractive Hubbard model via entanglement. We find that the particle and spin symmetry-resolved entanglements and their related full probability distribution functions show very clear—and unique—signatures of the underlying electronic behavior even when those features are less pronounced in conventional correlation functions. Altogether, this work provides a systematic means of characterizing the entanglement within quantum systems that can grant a deeper understanding of the complicated electronic behavior that underlies quantum phase transitions and crossovers in many-body systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

RF antenna helicity dependent particle heating in a helicon source

Experiments have demonstrated that ion phenomena, such as the lower hybrid resonance, play an important role in helicon source operation. Damping of the slow branch of the bounded whistler wave at the edge of a helicon source (i.e. the Trivelpiece-Gould mode) has been correlated with the creation of energetic electrons, heating of ions at the plasma edge, and anisotropic ion heating. Here we present ion velocity distribution function measurements, electron density and temperature measurements, and magnetic fluctuation measurements on both sides of an m = |1| helical antenna in a helicon source as a function of the driving frequency, magnetic field strength, and magnetic field orientation relative to the antenna helicity. Significant electron and ion heating (up to two times larger) occurs on the side of the antenna consistent with the launch of the m = +1 mode. The electron and ion heating occurs within one electron skin depth of the plasma edge, where slow wave damping is expected. The source parameters for enhanced particle heating are also consistent with lower hybrid resonance effects, which can only occur for Trivelpiece-Gould wave excitation.

wave modes↗
NASA NTRS2007

Scattering of Low Energy Electrons and Positrons from Hydrogenic Systems and Applications

While the electron scatters from the target, the target no longer stays in its original form. One of the first methods to take into account the distortion of the target at low incident energies is the method of polarized orbitals. In this method the wave function for the process is written using the first-order perturbation theory and the equation for the scattering function is derived from the Schradinger equation. This method has been very successful in calculating the phase shifts and therefore the cross sections at various energies. The total wave function can be used to calculate photoionization cross sections. The disadvantage of this approach is that the method is not variational and therefore does not provide bounds on the phase shifts. These difficulties can be overcome by using the Feshbach projection operator formalism. This approach has been employed for the scattering of electrons and positrons from targets. Results of various calculations will be discussed.

Bhatia, Anand K.↗
DOE OSTI2021

Orbital contributions in the element-resolved valence electronic structure of Bi 2 Se 3

In this work, we studied the bulk band structure of a topological insulator (TI) Bi 2 Se 3 and determined the contributions of the Bi and Se orbital states to the valence bands using standing-wave excited hard x-ray photoemission spectroscopy (SW-HAXPES). This SW technique can provide the element-resolved information and extract individual Bi and Se contributions to the Bi2Se3 valence band. Comparisons with density-functional theory calculations (local density approximation and GW) reveal that the Bi 6s, Bi 6p, and Se 4p states are dominant in the Bi 2 Se 3 HAXPES valence band. Furthermore, these findings pave a way for studying the element-resolved band structure and orbital contributions of this class of TIs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Copolymers of vinylferrocene and vinylimidazole for potential sensing applications

Abstract Since imidazole is easily protonated and well known to coordinated to various transition metals, its incorporation into a polymer with ferrocene may result in interesting electronic interactions between the ferrocenyl and imidazolium moieties. To this end, copolymers of vinylferrocene and vinylimidazole were prepared in various ratios by free radical polymerization. The interactions between the ferrocenyl and imidazolium moieties were studied by cyclic voltammetry, UV–Vis spectroscopy and density functional theory (DFT) studies. Cyclic voltammetry of polymer thin films showed multiple oxidation waves at low pH or in the presence of Pb 2+ or Cd 2+ ions. The UV–Vis spectrum of thin films showed an additional absorbance at 625 nm suggesting electronic interactions. In addition, DFT studies indicated that the morphology of the polymer would place some of the ferrocenyl and imidazolium moieties in close proximity.

Polymer Science↗
DOE OSTI2023

Variable magnetic field electron spectrometer to measure hot electrons in the range of 50–460 keV

Resonance absorption (RA) occurs when a p-polarized electromagnetic wave, obliquely incident on an inhomogeneous plasma, tunnels past its turning point and resonantly excites an electron plasma wave (EPW) at the critical density. This phenomenon is important, for instance, in the direct drive approach to inertial fusion energy and is a particular example of a wider phenomenon in plasma physics known as mode conversion, which is crucial for heating magnetic fusion devices, such as tokamaks, via RF heating. Direct measurement of these RA-generated EPW accelerated hot electrons, with energy in the range of a few tens to a few hundreds of keV, is a challenging task due to the relatively low deflecting magnetic fields needed. The solution described here is a magnetic electron spectrometer (MES) with a continually changing magnetic field, lower at the entrance of the MES and gradually increasing toward the end, that enables the measurement of a wide spectral range of electrons with energies between 50 and 460 keV. Electron spectra taken in a LaserNetUS RA experiment were acquired from plasmas generated by irradiating polymer targets with the combination of an ~300 ps pulse followed by a series of ten high intensity 50–200 fs duration laser pulses from the ALEPH laser at Colorado State University. In conclusion, the high intensity beam is designed as spike trains of uneven duration and delay pulses in order to modify the RA phenomenon.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

237 Np Mössbauer Isomer Shifts: A Lesson About the Balance of Static and Dynamic Electron Correlation in Heavy Element Complexes

A large set of neptunium compounds with different oxidation states (III to VII) was assembled to study the Mössbauer isomer shift by wave function calculations and better understand covalency in f-elements complexes. The contact density approach was used to calculate the isomer shift using complete active space self-consistent field (CASSCF) multiconfiguration wave functions, as well as matrix product states [from Density Matrix Renormalization Group (DMRG) algorithms] for large active spaces. Dynamic correlation effects for the isomer shifts were treated via CASPT2 energy derivatives with respect to the nuclear radius. The CASSCF calculations appear to produce different orbital overlocalization errors for low and high Np oxidation states. For compounds with low Np oxidation numbers, the errors can be attributed to the overlocalization of the 5f orbitals. For the compounds with high Np oxidation numbers, the main errors arise from an overlocalization of ligand orbitals and concomitant to weak donation bonding. Attempts to mitigate the overlocalization errors with large active spaces using DMRG were only partially successful, showing that explicit treatment of dynamic correlation is necessary for accurate predictions of Mössbauer isomer shifts. The CASPT2 calculations perform very satisfactorily. For a subset of Np compounds, both static and dynamic correlation effects were substantial. Furthermore, a rational active space selection based on orbital entanglement diagrams proved beneficial for determining the optimal reference wave function.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Variational Discrete Action Theory

In this work, we propose the variational discrete action theory (VDAT) to study the ground state properties of quantum many-body Hamiltonians. VDAT is a variational theory based on the sequential product density matrix (SPD) ansatz, characterized by an integer $\mathscr{N}$, which monotonically approaches the exact solution with increasing $\mathscr{N}$. To evaluate the SPD, we introduce a discrete action and a corresponding integer time Green’s function. We use VDAT to exactly evaluate the SPD in two canonical models of interacting electrons: the Anderson impurity model and the d = ∞ Hubbard model. For the latter, we evaluate $\mathscr{N}$ = 2 – 4, where $\mathscr{N}$ = 2 recovers the Gutzwiller approximation (GA), and we show that $\mathscr{N}$ = 3, which exactly evaluates the Gutzwiller-Baeriswyl wave function, provides a truly minimal yet precise description of Mott physics with a cost similar to that of the GA. VDAT is a flexible theory for studying quantum Hamiltonians, competing both with state-of-the-art methods and simple, efficient approaches all within a single framework.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1967

The electron temperature of H II regions.

Electron temperature of H II region related to high temperature main sequence stars determined as function of electron density and radiation dilution factor

STELLAR RADIATION↗
NASA NTRS1987

Effective collision strengths for electron impact excitations in S II

Electron impact collision strengths for forbidden, semiforbidden, and allowed transitions in S II calculated using the R-matrix method are presented. Configuration interaction wave functions are used to represent the six target states included in the calculation. At low impact energies the collision strengths are dominated by resonances for several transitions. The contribution from higher partial waves is obtained in the close-coupling approximation with exchange terms omitted. Results are presented for the effective collision strengths over a wide temperature range (5000-150,000 K) of astrophysical interest. The present results for the 4S(0) yields 2P(0) transition are 20-30 percent lower than previous calculations, while for the 4S(0) yields 2D(0) transition they are in good agreement. The results are approximately 30 percent higher than those of Ho and Henry (1983) for the 4S(0) yields 2P(0) transition at 80,000 K, and the difference between the two results increases with decreasing temperatures (under 80,000 K).

Tayal, S. S.↗
NASA NTRS1984

Partial Reflection D-region Electron Densities

The differential absorption technique of measuring electron densities as a function of height in the D region is discussed. In the basic experiment, pulses of medium or high frequency, usually at a fixed frequency (2 to MHz), are radiated upwards with known wave polarizatin (usually linear or circular) from a transmitter at ground level. Partial reflections, from ionospheric scatterers at heights below the E region, are received at the ground, and are resolved into two characteristic components, the ordinary (0) and extraordinary (E) modes whose amplitude ration A(x)/A(o) is then measured as a function of height, h. The heights of these are determined by delay times, the group retardation being minimal in the undisturbed D-region. The electronic system can be very simple. Power splitters and quadrature networks to separate the A(x) and A(o) components are commercially available at low prices and an A-D converter, height-gate system, and microcomputer allows the real-time calculation of mean amplitudes. The ratio of the coefficients of reflection of the two modes, as they originate at each reflection height is then calculable.

Manson, A. H.↗
DOE OSTI2026

The ABCs of phase retrieval: Connecting the acronyms of scanning transmission electron microscopy

High-resolution scanning transmission electron microscopy (S/TEM) is an indispensable tool for characterizing the structure and properties of materials down to the atomic scale. Conventional S/TEM imaging, however, is limited by the phase problem, whereby the phase of the electron exit wave is lost upon detection. Recent advances in diffractive imaging and 4D-STEM have enabled a range of phase-retrieval techniques that computationally reconstruct the missing information encoded in the phase of the transmission function. These approaches offer improved dose efficiency and enhanced sensitivity to weakly scattering signals, extending quantitative imaging to beam-sensitive materials composed of light elements. In this work, we introduce the phase problem in electron microscopy and survey the diverse landscape of phase-retrieval techniques used in the field. Despite their many acronyms and algorithmic variations, these techniques share a common physical and mathematical foundation. We present a unified framework that connects these seemingly distinct methods, from parallax imaging and tilt-corrected bright-field (tcBF-STEM), to aberration-corrected bright-field (acBF-STEM), optimum bright-field (OBF-STEM) and single-sideband (SSB) ptychography, as well as first-moment integrated center of mass techniques (iCOM) and iterative ptychographic algorithms. Based on these insights, we discuss the opportunities and practical limitations of applying these methods across different materials systems, detector designs, and microscope configurations.Graphical abstractRepresentative electron microscopy configurations used for phase retrieval and diffractive imaging in S/TEM: (a) Zernike phase-contrast transmission electron microscopy (TEM), (b) small-convergence-angle four-dimensional scanning transmission electron microscopy (4D-STEM) for nanobeam-based phase reconstruction methods, and (c) large-convergence-angle 4D-STEM for ptychographic and related diffractive imaging techniques reviewed in this work.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Multinode Multi-GPU Two-Electron Integrals: Code Generation Using the Regent Language

The computation of two-electron repulsion integrals (ERIs) is often the most expensive step of integral-direct self-consistent field methods. Formally it scales as O(N 4 ), where N is the number of Gaussian basis functions used to represent the molecular wave function. In practice, this scaling can be reduced to O(N 2 ) or less by neglecting small integrals with screening methods. The contributions of the ERIs to the Fock matrix are of Coulomb (J) and exchange (K) type and require separate algorithms to compute matrix elements efficiently. We previously implemented highly efficient GPU-accelerated J-matrix and K-matrix algorithms in the electronic structure code TeraChem. Although these implementations supported the use of multiple GPUs on a node, they did not support the use of multiple nodes. This presents a key bottleneck to cutting-edge ab initio simulations of large systems, e.g., excited state dynamics of photoactive proteins. We present our implementation of multinode multi-GPU J- and K-matrix algorithms in TeraChem using the Regent programming language. Regent directly supports distributed computation in a task-based model and can generate code for a variety of architectures, including NVIDIA GPUs. We demonstrate multinode scaling up to 45 GPUs (3 nodes) and benchmark against hand-coded TeraChem integral code. Finally, we also outline our metaprogrammed Regent implementation, which enables flexible code generation for integrals of different angular momenta.

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

VZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys vanadium-zirconium (V-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements V and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

TaTi_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys tantalum-titanium (Ta-Ti). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Nb. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗