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Results for “strong electron correlations”

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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

Conserving approximations for strongly correlated electron systems - Bethe-Salpeter equation and dynamics for the two-dimensional Hubbard model

A semianalytical approach is described for strongly correlated electronic systems which satisfies microscopic conservation laws, treats strong frequency and momentum dependences, and provides information on both static and dynamic properties. This approach may be used to treat large systems and temperatures lower than those currently accessible to finite-temperature quantum Monte Carlo techniques. Examples of such systems include heavy-electron compounds, organic Bechegaard salts, bis-(ethylenedithiolo)-TTF superconductors, and the oxide superconductors. The technique is based on the derivation and self-consistent solution of infinite-order conserving approximations. The technique is used to derive a low-temperature phase diagram and dynamic correlation functions for the two-dimensional Hubbard lattice model.

Bickers, N. E.↗
NASA NTRS2000

Theoretical Modeling and Computer Simulations for the Origins and Evolution of Reproducing Molecular Systems and Complex Systems with Many Interactive Parts

Our research effort has produced nine publications in peer-reviewed journals listed at the end of this report. The work reported here are in the following areas: (1) genetic network modeling; (2) autocatalytic model of pre-biotic evolution; (3) theoretical and computational studies of strongly correlated electron systems; (4) reducing thermal oscillations in atomic force microscope; (5) transcription termination mechanism in prokaryotic cells; and (6) the low glutamine usage in thennophiles obtained by studying completely sequenced genomes. We discuss the main accomplishments of these publications.

Liang, Shoudan↗
NASA NTRSDate not supplied

Downfolding Complex Materials Problems Onto Model Hamiltonians for Quantum Computers

Simulating the properties of quantum materials is expected to be one of the exciting applications for quantum computers and where we hope to see advantages over classical hardware. The complexity of ab initio Hamiltonians describing the physics of application-relevant materials places them beyond the realm of possibility for solution on near-term hardware with a limited number of qubits. Various Hamiltonian approximations, including Hamiltonian downfolding, offers a possibility towards simulating complex materials on near-term hardware. This is accomplished by approximating the relevant physics of a given material through their representation by simpler model Hamiltonians, such as the Hubbard Hamiltonian or extensions of it. Here we employ a well-defined first-principles methodology for deriving downfolded multi-band extended Hubbard Hamiltonians of materials, capturing strong electronic correlation and electron-phonon coupling, based on the formalism of Wannier functions and the calculation of the screened Coulomb interaction. We demonstrate for a variety of systems that quantum simulation of these downfolded Hamiltonians reproduces key properties, thus establishing downfolding as a promising route to achieve near-term simulation of application-relevant systems on quantum hardware.

Antonios Markos Alvertis↗
NASA NTRSDate not supplied

Downfolding complex materials problems onto model Hamiltonians for quantum computers

Simulating the properties of quantum materials is expected to be one of the exciting applications for quantum computers and where we hope to see advantages over classical hardware. The complexity of ab initio Hamiltonians describing the physics of application-relevant materials places them beyond the realm of possibility for solution on near-term hardware with a limited number of qubits. Various Hamiltonian approximations, including Hamiltonian downfolding, offers a possibility towards simulating complex materials on near-term hardware. This is accomplished by approximating the relevant physics of a given material through their representation by simpler model Hamiltonians, such as the Hubbard Hamiltonian or extensions of it. Here we employ a well-defined first-principles methodology for deriving downfolded multi-band extended Hubbard Hamiltonians of materials, capturing strong electronic correlation and electron-phonon coupling, based on the formalism of Wannier functions and the calculation of the screened Coulomb interaction. We demonstrate for a variety of systems that quantum simulation of these downfolded Hamiltonians reproduces key properties, thus establishing downfolding as a promising route to achieve near-term simulation of application-relevant systems on quantum hardware.

Antonios M. Alvertis↗
NASA NTRS1993

Energetics of the dayside ionosphere of Venus

A reanalysis of the Pioneer Venus electron temperature data base showed a strong correlation between elevated electron temperatures and induced magnetic fields in the dayside ionosphere above about 200 km. These results suggest, although not conclusively, that the elevated temperatures are the result of reduced vertical conductivities caused by the horizontal, induced fields with a possible contribution from energy deposition by magnetosheath electrons moving along the field from the tail region.

Dobe, Zoltan↗
NASA NTRS2006

Cassini UVIS Observations of the Io Plasma Torus: Observations of Temporal and Azimuthal Variability - 3

In this third paper in a series presenting observations by the Cassini Ultraviolet Imaging Spectrometer (UVIS) of the Io plasma torus, we show remarkable, though subtle, spatio-temporal variations in torus properties. The Io torus is found to exhibit significant, near sinusoidal variations in ion composition as a functions of azimuthal position. The azimuthal variation in composition is such that the mixing ratio of S II us strongly correlated with the mixing ratio of S III and the equatorial electron density and strongly anti-correlated with the mixing ratios of both S IV and O II and the equatorial electron temperature. Surprisingly, the azimuthal variation in ion composition is observed to have a period of 10.07 h -- 1.5% longer than the System III rotation period of Jupiter, yet 1.3% shorter than the System UV period defined by [Brown, M. E., 1995. J. Geophys. Res. 100, 21683-21696]. Although the amplitude of the azimuthal variation of S III and O II remained in the range of 2-5%, the amplitude of the S II and S IV compositional variation ranged between 5 and 25% during the UVIS observations. Furthermore, the amplitude of the azimuthal variations of S II and S IV appears to be modulated by its location in System III longitude, such that when the region of maximum S II mixing ration (minimum S IV mixing ratio) is aligned with a System III longitude of 200 deg +/-, the amplitude is a factor of 4 greater than when the variation is anti-aligned. This behavior can explain numerous, often apparently contradictory, observations of variations in the properties of the Io plasma torus with the System III and System IV coordinate systems.

Steffl, A. J.↗
NASA NTRS1972

The 6300 A predawn enhancement - Excitation by photoelectrons from the magnetic conjugate point.

Incoherent scatter and tilting filter photometer data from Arecibo Observatory were combined to search for a contribution to the 6300 A predawn enhancement due to impact excitation by photoelectrons from the magnetic conjugate point. Prior to about 105 deg conjugate solar zenith angle, calculations of the 6300 A intensities due to dissociative recombination gave good agreement with the observed intensities. Then, with the arrival of conjugate photoelectrons (confirmed by plasma line enhancements), the observed intensities rose above the calculated, the difference increasing until a plateau was achieved at a conjugate solar zenith angle of about 95 deg. The difference or residual intensity is attributed to direct photoelectron impact excitation. Significant day-to-day variations in the onset angle and intensity have a strong negative correlation with ionospheric electron density.

Wickwar, V. B.↗
NASA NTRS1985

Calculated electric dipole moment of NiH X2Delta

A calculated dipole moment of 2.39 D at R sub e = 2.79 a sub 0 is reported, obtained from complete active space SCF/configuration interaction calculations plus one natural orbital iteration. The calculation is in good agreement with the experimental value of 2.4 + or - 0.1 D measured for the lowest vibrational level. In agreement with Gray et al. (1985), it is found that the dipole moment is strongly correlated with the 3d electron population; the good agreement with experiment thus provides verification of the mixed state model of NiH. It is concluded that the electric dipole moment of NiH is a sensitive test of the quality of the NiH wave function.

Walch, S.↗
NASA NTRS2012

Correlation of Fracture Behavior With Microstructure in Friction Stir Welded, and Spin Formed AI-Li 2195 Domes

Single-piece, spin-formed domes manufactured from friction stir welded (FSW) plates of Al-Li alloy 2195 have the potential to reduce the cost of fabricating cryogenic propellant tanks. Mechanical properties in the completed domes can be related directly to the final material condition and the microstructures developed. However, these new fabrication techniques have resulted in unexpected material challenges, such as abnormal grain growth in the weld nugget and the propensity for fracture in the adjacent thermo-mechanically affected zone (TMAZ). In this study, the microstructure and texture transformations within the TMAZ are related to fracture location in the vicinity of the weldment. The texture variations in the TMAZ are caused primarily by the varying amounts of shear deformation introduced during the FSW process. Grain morphology and microtexture characteristics are examined as a function of location in the TMAZ via electron backscatter diffraction (EBSD). A strong correlation between fracture location and the presence of texture banding in the TMAZ is observed. The fracture path tends to follow a distinct region of low Taylor Factor (TF) grains.

Tayon, Wesley A.↗
NASA NTRS1993

ULF turbulence in the Neptunian polar cusp

Results of a spectral analysis of the ULF wave turbulence in the Neptunian polar cusp are presented. The activity is characterized as broadbanded, extending up to a maximum frequency of about 0.5 Hz, and having maximum wave amplitudes as large as 6 percent of the dc magnetic field. Activity in the cusp region was particularly intense at its frontside and backside, associated with the magnetopause and cusp/magnetosphere boundaries, respectively. The turbulence, particularly that above f(ci), is tentatively identified as whistler mode. It is argued that such whistler mode turbulence should resonate with electrons having energies in the tens of kiloelectron volts. Observations indicate a very strong correlation of the ULF turbulence with the energetic electrons between 22 and 35 keV measured by Voyager's low-energy charged particle experiment. A vigorous interaction between the two is inferred. ULF wave turbulence in the cusp may represent a significant but not complete power source for the magnetosphere.

Farrell, W. M.↗
NASA NTRS1991

The vibrational spectrum of H2O3: An ab initio investigation

Theoretically determined frequencies and absorption intensities are reported for the vibrational spectrum of the covalent HOOOH and hydrogen bonded HO---HOO intermediates that may form in the reaction of the hydroxyl and hydroperoxyl radicals. Basis sets of DZP quality, augmented by diffuse and second sets of polarization functions have been used with CASSCF wave functions. The calculated harmonic vibrational frequencies of HOOOH have been corrected with empirical factors and presented in the form of a 'stick' spectrum. The oxygen backbone vibrations, predicted to occur at 519, 760, and 870 cm(exp -1), are well separated from most interferences, and may be the most useful for the species' identification. In the case of the hydrogen bonded isomer, emphasis has been placed upon prediction of the shifts in the intramolecular vibrational frequencies that take place upon formation of the complex. In particular, the HO stretch and HOO bend of HO2 are predicted to have shifts of -59 and 53 cm(exp -1), respectively, which should facilitate their identification. It is also noted that the antisymmetric stretching frequency of the oxygen backbone in HOOOH exhibits a strong sensitivity to the degree of electron correlation, such as has been previously observed for the same mode in ozone.

Jackels, Charles F.↗
NASA NTRS1977

Variations in electron density in the middle latitude D-region above Urbana, Illinois

Electron density measurements made with the partial reflections technique above Urbana, Illinois (44 deg 10 min N, 88 deg 10 min W) were analyzed for day-to-day variations, seasonal variations, magnetic storm aftereffects, and stratosphere-ionosphere coupling effects. As well as showing a winter anomaly, the electron densities near 76 km were significantly lower in fall than in spring. Magnetic storm aftereffects of the type predicted by models of energetic electron precipitation at middle latitudes were observed. No strong correlations were found between stratospheric and D-region time series, or between the occurrence of stratospheric warmings and D-region changes. It is likely that most of the electron density variation was due to variations in the transport of minor neutral constituents. The spring-fall differences were also probably caused by differences in minor constituent concentrations rather than the effect of temperature changes on the recombination coefficient.

Wratt, D. S.↗
NASA NTRS1984

A detailed X-ray and radio comparison of Kepler's supernova remnant

High-resolution radio images of Kepler's SNR (SNR (SN 1604) at 6 and 21 cm have been obtained using the VLA. The orientation of linear polarization in the SNR implies a substantial nonrandom radial component for the magnetic field of the remnant. Based on a new X-ray picture of the SNR, obtained using the Einstein Observatory, a detailed comparison of the X-ray and radio morphology is carried out. There is a good correlation between rotation measure, obtained from the radio maps, and emission measure, an X-ray-derived quantity in the SNR shell. From the mean electron density value infered from an analysis of X-ray fluxes, a mean radial magnetic field of 14 micro G and a total magnetic field of 70 microG are estimated. The energy density of relativistic electrons in Kepler's SNR in the shell comparable to the energy density in the magnetic field; the relativistic electron-pressure is 2 percent of the thermal gas pressure. The strong correlation between radio emissivity and X-ray emissivity found over the SNR in somewhat large scale can be ascribed to acceleration of thermal electrons at the shock wave and insignificant diffusion of resultant relativistic electrons.

Matsui, Y.↗
NASA NTRS1975

Electron temperatures in the wake of an ionospheric satellite

We present measurements of electron temperature (Te) made by a retarding potential analyzer and a Langmuir probe (both flush-mounted on the spin-stabilized satellite Explorer 31) to investigate the variation of Te around the satellite. Most of the time there is a Te variation, which repeats for given ionospheric conditions. The variation is strongly controlled by the angle between the velocity vector and the probe normal, Te usually being enhanced in the near wake of the satellite. Magnetic field control of Te, if it is present, is hidden by the stronger velocity vector control. Our results indicate that the magnitude of the Te enhancement in the wake does not depend on the average ion mass (M), although the electron density depletion in the wake is strongly correlated with M.

Troy, B. E., Jr.↗
NASA NTRS1976

The internal plasma state of the high speed solar wind at 1 AU

The character of particle velocity distributions in the high speed solar wind is described. It is found that electron distribution shapes differ from simple bi-Maxwellians in that a hot strongly beamed high energy electron component is always present, and is observed to move relative to a distinct low energy electron component along the magnetic field direction away from the sun. The velocity difference between hot and cold electron components appears, at times, to be strongly correlated with the local Alfven speed. Proton velocity distributions are also best represented by two relatively convecting unresolved components. Evidence is presented which supports the idea that the two-component proton structure observed in high speed regions is intimately related to fine scale velocity variations at 1 AU, and probably to prominent spatial and/or temporal structures present throughout that part of the corona from which the solar wind evolves.

Feldman, W. C.↗
NASA NTRS1976

Metal interfaces - Adhesive energies and electronic barriers

We report a fully self-consistent calculation of the electron number density, barrier height and adhesive energy as a function of separation in an aluminum-aluminum (100) contact. The local density approximation is used for exchange and correlation. The electron number density and barrier heights are strong functions of the separation. The range of strong chemical bonding is about 0.2 nm.

Ferrante, J.↗
NASA NTRS1992

Theoretical study of metal ions bound to He, Ne, and Ar

Accurate ab initio calculations for all of the first-row transition-metal ions with He, Ne, and Ar were performed at the modified coupled-pair functional level of electron correlation treatment. It is concluded that there is a strong correlation between the binding energy and bond length, since the bonding is predominantly electrostatic. The calculated binding energies are found to be about 20 pct less than the experimental values due to the theoretical limitations.

Partridge, Harry↗