Search NASA⌕ Search

SEARCH · Search NASA

Results for “Electron correlation”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

Theoretical study of the diatomic alkali and alkaline-earth oxides

Theoretical dissociation energies for the ground states of the alkali and alkaline earth oxides are presented that are believed to be accurate to 0.1 eV. The 2 Pi - 2 Sigma + separations for the alkali oxides are found to be more sensitive to basis set than to electron correlation. Predicted 2 Pi ground states for LiO and NaO and 2 Sigma + ground states for RbO and CsO are found to be in agreement with previous theoretical and experimental work. For KO, a 2 Sigma + state is found at both the numerical Hartree-Fock (NHF) level and at the singles plus doubles configuration interaction level using a Slater basis set that is within 0.02 eV of the NHF limit. It is found that an accurate balanced treatment of the two states requires correlating the electrons on both the metal and oxide ion.

Langhoff, S. R.↗
DOE OSTI2024

ComDMFT v.2.0: Fully self-consistent ab initio GW+EDMFT for the electronic structure of correlated quantum materials

ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field theories. In version 2.0, we implemented fully-diagrammatic GW+EDMFT from first-principles self-consistently. In this approach, correlated electrons are treated within full GW+EDMFT and the rest are treated within full-GW, seamlessly. Further, this implementation enables the electronic structure calculation of quantum materials with weak, intermediate, and strong electron correlation without prior knowledge of the degree of electron correlation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Thermal quasiparticle theory

The widely used thermal Hartree–Fock (HF) theory is generalized to include the effect of electron correlation while maintaining its quasi-independent-particle framework. An electron-correlated internal energy (or grand potential) is postulated in consultation with the second-order finite-temperature many-body perturbation theory (MBPT), which then dictates the corresponding thermal orbital (quasiparticle) energies in such a way that all fundamental thermodynamic relations are obeyed. The associated density matrix is of a one-electron type, whose diagonal elements take the form of the Fermi–Dirac distribution functions, when the grand potential is minimized. The formulas for the entropy and chemical potential are unchanged from those of Fermi–Dirac or thermal HF theory. The theory thus stipulates a finite-temperature extension of the second-order Dyson self-energy of one-particle many-body Green’s function theory and can be viewed as a second-order, diagonal, frequency-independent, thermal inverse Dyson equation. At low temperatures, the theory approaches finite-temperature MBPT of the same order, but it may outperform the latter at intermediate temperatures by including additional electron-correlation effects through orbital energies. Here, a physical meaning of these thermal orbital energies is proposed (encompassing that of thermal HF orbital energies, which has been elusive) as a finite-temperature version of Janak’s theorem.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2013

Lumped Parameter Modeling for Rapid Vibration Response Prototyping and Test Correlation for Electronic Units

Present preliminary work using lumped parameter models to approximate dynamic response of electronic units to random vibration; Derive a general N-DOF model for application to electronic units; Illustrate parametric influence of model parameters; Implication of coupled dynamics for unit/board design; Demonstrate use of model to infer printed wiring board (PWB) dynamics from external chassis test measurement.

random vibration↗
NASA NTRS1994

Computational studies of metal-metal and metal-ligand interactions

Accurate calculations on the bond length, dipole moment, and harmonic frequency of CO are presented, using large basis sets and high levels of electron correlation. The geometric structure, force constants and binding energies of Cr(C0)6 and Cr(CO)5 are computed using large basis sets and high levels of electron correlation. The molecule 04(+) is studied, using large basis sets and high levels of electron correlation, including the CASSCF, CASSI and CASPT2 methods. Binding energies, geometries and frequencies are computed. Symmetry breaking is a particular problem for the antisymmetric stretch, which is addressed using the CASSI method. The symmetry breaking problem in 04(+) has also been studied using the Brueckner coupled cluster method. This gives results in good agreement with CASSI. A multi-region numerical integration scheme is investigated for use in Density Functional Calculations. This scheme is found to give comparable results to a widely used scheme based on the Euler-Maclaurin technique.

Barnes, Leslie A.↗
NASA NTRS1994

Computational studies of metal-metal and metal-ligand interactions

Accurate calculations on the bond length, dipole moment, and harmonic frequency of CO are presented, using large basis sets and high levels of electron correlation. The geometric structure, force constants and binding energies of Cr(CO)6 and Cr(CO)5 are computed using large basis sets and high levels of electron correlation. The molecule O4(+) is studied, using large basis sets and high levels of electron correlation, including the CASSCF, CASSI,and CASPT2 methods. Binding energies, geometries and frequencies are computed. Symmetry breaking is a particular problem for the antisymmetric stretch, which is addressed using the CASSI method. The symmetry breaking problem in O4(+) has also been studied using the Brueckner coupled-cluster method. This gives results in good agreement with CASSI. A multi-region numerical integration scheme is investigated for use in Density Functional Calculations. This scheme is found to give comparable results to a widely used scheme based on the Euler-Maclaurin technique.

Barnes, Leslie A.↗
NASA NTRS1976

Jovian electron bursts - Correlation with the interplanetary field direction and hydromagnetic waves

The bursts of relativistic electrons detected on Pioneer 10 upstream from Jupiter and within 400 Jovian radii of the planet have been found to be correlated with the interplanetary magnetic field. In three examples, electrons with energies between 3 and 6 MeV escaping from Jupiter's magnetosphere were observed only when the interplanetary magnetic field was along the Jupiter-spacecraft line. Large-amplitude interplanetary waves with characteristic periods of 10 min were found to be well correlated with intervals during which the field was along the Jupiter-spacecraft line. Abrupt changes in the field away from the preferred direction caused equally abrupt terminations of the waves with an accompanying reduction in the electron flux. These results are consistent with propagation of the electrons from Jupiter to Pioneer along the magnetic field lines. Hydromagnetic wave generation by Jovian charged particles, presumably the relativistic electrons themselves, as they travel upstream, appears to be an attractive explanation for the origin of the waves. At the observed frequency, hydromagnetic waves are Doppler-shifted to the gyrofrequency of the relativistic electrons. A plasma instability that appears capable of explaining the observations is a cyclotron overstability that occurs when the velocity of runaway electrons exceeds the velocity of hydromagnetic waves.

Smith, E. J.↗
DOE OSTI2026

Medium-induced modification of azimuthal correlations of electrons from heavy-flavor hadron decays with charged particles in Pb–Pb collisions at $\mathbf {\sqrt{s_{\textrm{NN}}} = 5.02}$ TeV

The azimuthal-correlation distributions between electrons from the decays of heavy-flavor hadrons and associated charged particles in Pb–Pb collisions at $\sqrt{s_{\textrm{NN}}} = 5.02$ TeV are reported for the 0–10% and 30–50% centrality classes. This measurement provides access to the jet-like correlation observables in the heavy-flavor sector in Pb–Pb collisions. The analysis is performed for trigger electrons from heavy-flavor hadron decays with transverse momentum $4< p_\textrm{T}^\textrm{e} < 16~\textrm{GeV}/c$, considering associated particles within the transverse-momentum range $1< p_\textrm{T}^\textrm{assoc} < 7$ GeV/c, and a pseudorapidity difference of $|\Delta \eta |<1$ between the trigger electron and associated particles. The per-trigger nuclear modification factor ( I AA ) is calculated to compare the near- and away-side peak yields to those in pp collisions at $\sqrt{s} = 5.02$ TeV. In 0–10% central collisions, the indicates a hint of enhancement of associated-particle yields with $p_\textrm{T}<3$ GeV/c on the near side, and a suppression of yields with $p_\textrm{T}>4$ GeV/c on the away side. The I AA for electron triggers from heavy-flavor hadron decays is compared with that for light-flavor and strange-particle triggers to investigate the dependence on different fragmentation processes and parton-medium dynamics, and is found to be the same within uncertainties.

Abualrob, I. J. [University of Houston] (ORCID:000↗
DOE OSTI2024

Electronic and magnetic structures of a mixed triple perovskite: Ba 3 NiRuIrO 9

In search of spin-orbit coupling driven nonmagnetic J = 0 ground state and excitonic magnetism, various pentavalent iridates have been studied in recent years. However, a finite moment was observed in most of the cases due to solid state effects. Here, in this work, we investigate the electronic and magnetic structure of 6H hexagonal compound Ba 3 NiRuIrO 9 , where Ir 5+ is present along with magnetic Ni 2+ and Ru 5+ ions. Magnetic susceptibility measurements and neutron powder diffraction (NPD) experiments demonstrate the appearance of short-range magnetic ordering below 170 K and a long-range antiferromagnetic ordering below 80 K. The refinement of the NPD pattern further shows that the Ru and Ir moments interact antiferromagnetically within the dimer and interact ferromagnetically with the Ni sublattice. These experimental findings have been complemented by first-principles density functional theory calculations incorporating spin-orbit coupling effects and electronic correlations for the transitional metal d states. The computed magnetocrystalline anisotropy is also found to be significant and the crystallographic c axis comes out to be the easy axis of magnetization, consistent with the spin alignment direction found from NPD. This study shows that the mixed ruthenate iridate triple perovskite series is a promising family to study the interplay among spin-orbit coupling, electron correlation, and electron filling as a variety of Ba 3 M RuIrO 9 with M as a transition metal ion, rare-earth ion, and alkali metal ions can be synthesized.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1991

An ab initio study of the C3(+) cation using multireference methods

The energy difference between the linear 2 sigma(sup +, sub u) and cyclic 2B(sub 2) structures of C3(+) has been investigated using large (5s3p2d1f) basis sets and multireference electron correlation treatments, including complete active space self consistent fields (CASSCF), multireference configuration interaction (MRCI), and averaged coupled-pair functional (ACPF) methods, as well as the single-reference quadratic configuration interaction (QCISD(T)) method. Our best estimate, including a correction for basis set incompleteness, is that the linear form lies above the cyclic from by 5.2(+1.5 to -1.0) kcal/mol. The 2 sigma(sup +, sub u) state is probably not a transition state, but a local minimum. Reliable computation of the cyclic/linear energy difference in C3(+) is extremely demanding of the electron correlation treatment used: of the single-reference methods previously considered, CCSD(T) and QCISD(T) perform best. The MRCI + Q(0.01)/(4s2p1d) energy separation of 1.68 kcal/mol should provide a comparison standard for other electron correlation methods applied to this system.

Taylor, Peter R.↗
DOE OSTI2025

Radio Frequency Transients Correlated with Electron Flux Measured On-Board the STP-Sat6

We analyzed transient electromagnetic signatures, referred to as spacecraft environment discharges (SEDs) or on-board discharges (OBDs), and the in-situ particle environment simultaneously measured by the Radio Frequency Sensor (RFS) and the Space and Atmospheric Burst Reporting System Z-plasma spectrometer (SABRS-ZPS), respectively. These sensors are on-board the U.S. Department of Defense Space Test Program Satellite 6 (STP-Sat6) in geostationary orbit. Radio frequency signatures of SEDs on STP-Sat6 have relatively high peak amplitudes; they often caused amplitude-saturation in the so-called high band (120–140 MHz frequency range) of the RFS likely due to the proximity of their source to the RFS’s dipole antennas. We examined the occurrence rate of SEDs reported by the RFS and its temporal relationship to electron flux in the 7.9–12.2 keV range. Peaks in SED count rates were time-correlated with peaks in electron flux. The electron-flux peaks appeared to lead the SED count rate peaks by 24–45 min for the 7.9–12.2 keV energies. This indicates that incidence of electrons at this relatively low-energy range likely resulted in ramping up of the charging of the spacecraft leading to periods of high occurrence rates of discharges in and around the spacecraft.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

The pNab experiment and the quest for ever better neutron beam polarization

The Nab and pNAB collaborations are conducting a program of studies of free neutron beta decay, with the primary goal of testing the unitarity of the Cabbibo-Kobayashi-Maskawa matrix that describes quark mixing due to the weak interaction. For this purpose, a large, novel electromagnetic spectrometer, the Nab spectrometer, has been designed, built, and placed in use to determine the correlation coefficients in unpolarized neutron beta decay: "a", the neutrino-electron correlation coefficient; and "b", the Fierz term. The subject of this paper is pNAB, the second phase of the program, that will deploy the same spectrometer with a polarized neutron beam to determine "A", the beta asymmetry; and "B", the neutrino asymmetry coefficients. A focus of this paper will be on the strategies to provide a high and precisely known neutron beam polarization.

Baessler, Stefan↗
DOE OSTI2026

Anomalous Spin‐Optical Helical Effect in Ti‐Based Kagome Metal

The kagome lattice stands as a rich platform for hosting a wide array of correlated quantum phenomena, ranging from charge density waves and superconductivity to electron nematicity and loop current states. Direct detection of loop currents in kagome systems has remained a formidable challenge due to their intricate spatial arrangements and the weak magnetic field signatures they produce, and this has made their identification experimentally subtle. This has left their existence and underlying mechanisms a topic of intense debate. In this work, we uncover signatures compatible with loop currents: spin handedness-selective signals that surpass conventional dichroic, spin, and spin-dichroic responses. We observe this phenomenon in the kagome metal CsTi 3 ⁢Bi 5 and we call it the anomalous spin-optical helical effect. This effect arises from the coupling of light's helicity with spin-orbital electron correlations, thereby providing an indirect yet sensitive approach to probe loop-current–related electronic correlations in quantum materials. Our discovery not only enriches the debate surrounding loop currents but also offers new experimental strategies to exploit the electronic phases of quantum materials via light–matter interaction.

anomalous spin-optical helical effect↗
DOE OSTI2026

Bootstrap embedding for interacting electrons in phonon coherent-state mean field

Here, we develop a Fermi–Bose bootstrap embedding framework for the ground state of interacting electrons coupled to a phonon mean field. The method combines bootstrap embedding for correlated electrons with a self-consistent coherent-state mean-field treatment for phonons. This method models the interacting electron–phonon problem as a system of correlated electrons traveling in a self-consistently specified potential landscape, allowing for efficient treatment of large lattice systems. Convergence of the methods for fragment size and total system size is demonstrated for the one-dimensional Hubbard–Holstein model for up to 350 sites. Finite-size scaling is performed to extrapolate to the infinite system size. Benchmarking against the density matrix renormalization group for a small 8-site system at half- and quarter-filling shows an orders-of-magnitude runtime advantage. The comparison further reveals that the method performs best in regimes dominated by localization, such as the Mott insulating phase and the strong-coupling tiny polaron regime, where the local embedding ansatz is still valid. However, due to the mean-field treatment for phonons, we find limitations of our methods in the weakly coupled delocalized region and at the Peierls transition, where quantum phonon fluctuations and long-range kinetic correlations become substantial.

Islam, Shariful [North Carolina State University, ↗
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↗