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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

High-performance strategies for the recent MRSF-TDDFT in GAMESS

Multiple ERI (Electron Repulsion Integral) tensor contractions (METC) with several matrices are ubiquitous in quantum chemistry. In response theories, the contraction operation, rather than ERI computations, can be the major bottleneck, as its computational demands are proportional to the multiplicatively combined contributions of the number of excited states and the kernel pre-factors. Here, this paper presents several high-performance strategies for METC. Optimal approaches involve either the data layout reformations of interim density and Fock matrices, the introduction of intermediate ERI quartet buffer, and loop-reordering optimization for a higher cache hit rate. The combined strategies remarkably improve the performance of the MRSF (mixed reference spin flip)-TDDFT (time-dependent density functional theory) by nearly 300%. The results of this study are not limited to the MRSF-TDDFT method and can be applied to other METC scenarios.

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

Linear response of molecular polaritons

In this article, we show that the collective light–matter strong coupling regime where N molecular emitters couple to the photon mode of an optical cavity can be mapped to a quantum impurity model where the photon is the impurity that is coupled to a bath of anharmonic transitions. In the thermodynamic limit where N ≫ 1, we argue that the bath can be replaced with an effective harmonic bath, leading to a dramatic simplification of the problem into one of the coupled harmonic oscillators. We derive simple analytical expressions for linear optical spectra (transmission, reflection, and absorption) where the only molecular input required is the molecular linear susceptibility. This formalism is applied to a series of illustrative examples, showing the role of temperature, disorder, vibronic coupling, and optical saturation of the molecular ensemble, explaining that it is useful even when describing an important class of nonlinear optical experiments. For completeness, we provide Appendixes A–C that include a self-contained derivation of the relevant spectroscopic observables for arbitrary anharmonic systems (for both large and small N) within the rotating-wave approximation. While some of the presented results herein have already been reported in the literature, we provide a unified presentation of the results as well as new interpretations that connect powerful concepts in open quantum systems and linear response theory with molecular polaritonics.

Chemistry↗
DOE OSTI2025

Interplay between electron localization, magnetic order, and Jahn-Teller distortion dictates LiMnO2 phase stability

The development of manganese (Mn)-rich cathodes for Li-ion batteries promises to alleviate potential supply chain bottlenecks in battery manufacturing. Fundamental challenges in Mn-rich cathodes arise from phenomena such as structural changes due to cooperative Jahn-Teller (JT) distortions of in octahedral environments, Mn migration, and phase transformations to spinel-like order, all of which affect the electrochemical performance. These physically complex phenomena motivate an re-examination of the Li-Mn-O rock-salt space, with a focus on the thermodynamics of the prototypical, polymorphs. It is found that the generalized gradient approximation (GGA-PBEsol) and meta-GGA ( ) density functionals with empirically fitted on-site Hubbard corrections yield spurious stable phases for , such as predicting a phase with -like order ( ) to be the ground state instead of the orthorhombic (Pmmn) phase, which is the experimentally known ground state. Accounting for antiferromagnetic order in each structure is shown to have a substantial effect on the total energies and resulting phase stability. By using hybrid-GGA (HSE06) and GGA with self-consistent Hubbard parameters (on-site and inter-site ) calculated from linear response theory, the experimentally observed phase stability trends are recovered. The calculated on-site between Mn- states in the experimentally observed orthorhombic, layered, and spinel phases are significantly smaller than in and disordered layered structures, by within GGA. The smaller values of are shown to be correlated with a collinear ordering of JT distortions, in which all orbitals are oriented in the same direction. This cooperative JT effect can lead to greater electron delocalization from Mn along the states due to increased Mn-O covalency, which contributes to the greater electronic stability compared to the phases with noncollinear JT arrangements. The structures with collinear ordering of JT distortions also generate greater vibrational entropy, which helps stabilize these phases at high temperature. These phases are shown to be strongly insulating with large calculated band gaps , which are computed using HSE06 and .

Kam, Ronald L↗
DOE OSTI2020

Drag viscosity of metals and its connection to Coulomb drag

Recent years have seen a surge of interest in studies of hydrodynamic transport in electronic systems. We investigate the electron viscosity of metals and find a component that is closely related to Coulomb drag. By using linear-response theory, viscosity, which is a transport coefficient for momentum, can be extracted from the retarded correlation function of the momentum flux, i.e., the stress tensor. There exists a previously overlooked contribution to the shear viscosity from the interacting part of the stress tensor which accounts for the momentum flow induced by interactions. This contribution, which we dub drag viscosity, is caused by the frictional drag force due to long-range interactions. It is therefore linked to Coulomb drag which also originates from the interaction-induced drag force. Starting from the Kubo formula and using the Keldysh technique, we compute the drag viscosity of two- and three-dimensional metals along with the drag resistivity of double-layer two-dimensional electronic systems. Both the drag resistivity and drag viscosity exhibit a crossover from quadratic-in-$\textit{T}$ behavior at low temperatures to a linear behavior at higher temperatures. Although the drag viscosity appears relatively small compared with the normal Drude component for the clean metals, it may dominate hydrodynamic transport in some systems, which are discussed in the conclusion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Spin waves in doped graphene: A time-dependent spin density functional approach to collective excitations in paramagnetic two-dimensional Dirac fermion gases

In spin-polarized itinerant electron systems, collective spin-wave modes arise from dynamical exchange and correlation (xc) effects. We consider here spin waves in doped paramagnetic graphene with adjustable Zeeman-type band splitting. The spin waves are described using time-dependent spin density functional response theory, treating dynamical xc effects within the Slater and Singwi-Tosi-Land-Sjölander approximations. We obtain spin-wave dispersions and spin stiffnesses as a function of doping and spin polarization, and we discuss the prospects for their experimental observation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Quantum Hall effect in a Weyl-Hubbard model: Interplay between topology and correlation

The interplay between topology and electronic correlations offer a rich avenue for discovering emergent quantum phenomena in condensed matter systems. Here, in this work, starting from the Weyl-Hubbard model, we investigate the quantum Hall effect to explore the consequence of onsite Hubbard repulsion on nontrivial Weyl band topology in the presence of an external magnetic field. Within the Gutzwiller projected wavefunction method, we find the system to undergo multiple topological phase transitions by tuning on-site Coulomb interaction, including two distinct Weyl phases with different numbers of Weyl node pairs and a trivial narrow band insulator. Crucially, these two Weyl phases may be identified by the sign of their chiral Landau levels. The possible experimental signature of these topological phases and correlation effects is provided by the magnetic-field dependent quantum Hall conductivity within the Kubo response theory.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Preparation of excited states for nuclear dynamics on a quantum computer

We study two different methods to prepare excited states on a quantum computer, a key initial step to study dynamics within linear response theory. The first method uses unitary evolution for a short time T = O(√1 - F) to approximate the action of an excitation operator Ô with fidelity F and success probability P ≈ 1 – F. The second method probabilistically applies the excitation operator using the Linear Combination of Unitaries (LCU) algorithm. We benchmark these techniques on emulated and real quantum devices, using a toy model for thermal neutron-proton capture. Despite its larger memory footprint, the LCU-based method is efficient even on current generation noisy devices and can be implemented at a lower gate cost than a naive analysis would suggest. Here, these findings show that quantum techniques designed to achieve good asymptotic scaling on fault tolerant quantum devices might also provide practical benefits on devices with limited connectivity and gate fidelity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Critical and near-critical relaxation of holographic superfluids

We investigate the relaxation of holographic superfluids after quenches, when the end state is either tuned to be exactly at the critical point, or very close to it. By solving the bulk equations of motion numerically, we demonstrate that in the former case the system exhibits a power law falloff, as well as an emergent discrete scale invariance. The latter case is in the regime dominated by critical slowing down, and we show that there is an intermediate time range before the onset of late-time exponential falloff, where the system behaves similarly to the critical point with its power law falloff. We further postulate a phenomenological Gross-Pitaevskii-like equation (corresponding to model F of Hohenberg and Halperin) that is able to make quantitative predictions for the behavior of the holographic superfluid after near-critical quenches into the superfluid and normal phase. Intriguingly, all parameters of our phenomenological equation, which describes the nonlinear time evolution, may be fixed with information from the static equilibrium solutions and linear response theory. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2024

Tidal Love numbers and Green’s functions in black hole spacetimes

Tidal interactions play a crucial role in deciphering gravitational wave signals emitted by the coalescence of binary systems. They are usually quantified by a set of complex coefficients which include tidal Love numbers, describing the conservative response to an external perturbation. In the static case, these are found to vanish exactly for asymptotically flat black holes in general relativity in four space-time dimensions, and recently they have been generalized to dynamical interactions. In the context of response theory, the retarded Green’s function provides the complete description of the behavior of dynamical systems. Here, in this work we investigate the relation between Love numbers and Green’s functions, and highlight the relevance of radiation reaction effects to their connection. As a special case, we discuss Banados-Teitelboim-Zanelli black holes, where the absence of radiative modes allows us to make a direct link between them.

classical black holes↗
DOE OSTI2020

Time Evolution of Correlation Functions in Quantum Many-Body Systems

We give rigorous analytical results on the temporal behavior of two-point correlation functions—also known as dynamical response functions or Green’s functions—in closed many-body quantum systems. We show that in a large class of translation-invariant models the correlation functions factorize at late times $\langle$A ( t ) B$\rangle$ β → $\langle$ A$\rangle$ β $\langle$ B$\rangle$ β , thus proving that dissipation emerges out of the unitary dynamics of the system. We also show that for systems with a generic spectrum the fluctuations around this late-time value are bounded by the purity of the thermal ensemble, which generally decays exponentially with system size. For autocorrelation functions we provide an upper bound on the timescale at which they reach the factorized late time value. Remarkably, this bound is only a function of local expectation values and does not increase with system size. We give numerical examples that show that this bound is a good estimate in nonintegrable models, and argue that the timescale that appears can be understood in terms of an emergent fluctuation-dissipation theorem. Our study extends to further classes of two point functions such as the symmetrized ones and the Kubo function that appears in linear response theory, for which we give analogous results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Quasi-1D Coulomb Drag in the Nonlinear Regime

One-dimensional Coulomb drag has been an essential tool to probe the physics of interacting Tomonaga-Luttinger liquids. To date, most experimental work has focused on the linear regime while the predictions for Luttinger liquids beyond the linear response theory remain largely untested. In this Letter, we report measurements of reciprocal momentum transfer induced Coulomb drag between vertically coupled quasi-one-dimensional quantum wires in the nonlinear regime. Measurements were performed at ultralow temperatures between wires only 15 nm apart. Our results reveal a nonlinear dependence of the drag voltage as a function of the drive current superimposed with an oscillatory contribution, in agreement with theoretical predictions for Coulomb drag between Tomonaga-Luttinger liquids. Additionally, the observed current-voltage characteristics exhibit a nonmonotonic temperature dependence, further corroborating the presence of non-Fermi-liquid behavior in our system. In conclusion, these findings are observed both in the single and in the multiple subband regimes and in the presence of disorder, extending the onset of this behavior beyond the clean single channel Tomonaga-Luttinger regime where the predictions were originally formulated.

1-dimensional systems↗
DOE OSTI2020

Comparison of Thin Film Heat Flux Gauge Technologies Emphasizing Continuous-Duration Operation

Abstract Thin-film heat flux gauges (HFGs) have been used for decades to measure surface temperatures and heat flux in test turbines with the majority being used in facilities that are short-duration. These gauges are typically composed of two resistive temperature devices deposited on opposing sides of a dielectric. However, because these sensors have been traditionally applied for measurements in transient-type facilities, the challenges facing adaptation of this technology for a steady facility warrant investigation. These challenges are highlighted, and the solutions are presented throughout the paper. This paper describes the nanofabrication process for heat flux gauges and a new calibration method to address the potential deterioration of gauges over long runtimes in continuous-duration facilities. Because the primary uncertainty of these sensors arises from the ambiguity of the thermal properties, the emphasis is placed on the property determination. Also, this paper presents a discussion on the use of impulse response theory to process the data showing the feasibility of the method for steady-duration facilities after an initial settling time. The latter portion of the paper focuses on comparing well-established heat flux gauges developed for short-duration turbine test facilities to recently developed gauges fabricated using modern nanofabrication techniques for a continuous turbine test facility. The gauges were compared using the test case of an impinging jet over a range of Reynolds numbers. The comparison between the PSU gauge and the reference device indicated agreement within 14%, and similar results were achieved through comparison with established sensors from partner institutions.

Engineering↗
DOE OSTI2023

Theoretical investigations on Kerr and Faraday rotations in topological multi-Weyl Semimetals

Motivated by the recent proposal of giant Kerr rotation in WSMs, we investigate the Kerr and Faraday rotations in time-reversal broken multi-Weyl semimetals (mWSMs) in the absence of an external magnetic field. Using the framework of Kubo response theory, we find that both the longitudinal and transverse components of the optical conductivity in mWSMs are modified by the topological charge ( n n ). Engendered by the optical Hall conductivity, we show in the thin film limit that, while the giant Kerr rotation and corresponding ellipticity are independent of n n , the Faraday rotation and its ellipticity angle scale as n n and n^2 n 2 , respectively. In contrast, the polarization rotation in semi-infinite mWSMs is dominated by the axion field showing n n dependence. In particular, the magnitude of Kerr (Faraday) angle decreases (increases) with increasing n n in Faraday geometry, whereas in Voigt geometry, it depicts different n n -dependencies in different frequency regimes. The obtained results on the behavior of polarization rotations in mWSMs could be used in experiments as a probe to distinguish single, double, and triple WSMs, as well as discriminate the surfaces of mWSMs with and without hosting Fermi arcs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Measuring Intelligence with the Sandia Matrices: Psychometric Review and Recommendations for Free Raven-Like Item Sets

The Sandia Matrices are a free alternative to the Raven’s Progressive Matrices (RPMs). This study offers a psychometric review of Sandia Matrices items focused on two of the most commonly investigated issues regarding the RPMs: (a) dimensionality and (b) sex differences. Model-data fit of three alternative factor structures are compared using confirmatory multidimensional item response theory (IRT) analyses, and measurement equivalence analyses are conducted to evaluate potential sex bias. Although results are somewhat inconclusive regarding factor structure, results do not show evidence of bias or mean differences by sex. Finally, although the Sandia Matrices software can generate infinite items, editing and validating items may be infeasible for many researchers. Further, to aide implementation of the Sandia Matrices, we provide scoring materials for two brief static tests and a computer adaptive test. Implications and suggestions for future research using the Sandia Matrices are discussed.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1978

Analytical and numerical investigation of structural response of compliant wall materials

Theoretical analysis of an electrostatically driven wall system for a compliant wall drag reduction program is reported. The electrostatic wall system is capable of producing deflections of many orders greater than the thicknesses and at small wavelengths. An intermediate large response theory was used for structural analysis. The theoretical predictions were compared to bench test results, and good agreement between the two was obtained. The effects of aerodynamic loads and perturbation electric fields on the theoretical solutions were considered. It was shown that for very small wavelengths (approximately 2mm) the aerodynamic effects can be estimated using potential theory without loss of accuracy, and the perturbation electric fields do not affect solutions as long as the deflections are less than one percent of the wavelength. Resonance effects for this type of structure were shown to be fairly small.

Goglia, G. L.↗
NASA NTRS1978

Analytical and numerical investigation of structural response of compliant wall materials, part 2

Theoretical analysis of an electrostatically driven wall system for a compliant wall drag reduction program is reported. The electrostatic wall system is capable of producing deflections of many orders greater than the wall thicknesses and at small wavelengths. An intermediate large response theory is used for structural analysis. The theoretical predictions are compared to bench test results, and good agreement between the two is obtained. The effects of aerodynamic loads and perturbation electric fields on the theoretical solutions are considered. It is shown that for very small wavelengths (lambda almost equals 2 mm) the aerodynamic effects can be estimated using potential theory without loss of accuracy, and the perturbation electric fields do not effect solutions as long as the deflections are less than one percent of the wavelength. Resonance effects for this type of structure are shown to be fairly small.

Balasubramanian, R.↗
NASA NTRS1983

Hygrothermomechanical evaluation of transverse filament tape epoxy/polyester fiberglass composites

The static and cyclic load behavior of transverse filament tape (TFT) fiberglass/epoxy and TFY fiberglass/polyester composites, intended for use in the design of low-cost wind turbine blades, are presented. The data behavior is also evaluated with respect to predicted properties based on an integrated hygrothermomechanical response theory. Experimental TFT composite data were developed by the testing of laminates made by using composite layups typical of those used for the fabrication of TFT fiberglass wind turbine blades. Static properties include tension, compression, and interlaminar shear strengths at ambient conditions and at high humidity/elevated temperature conditions after a 500 hour exposure. Cyclic fatigue data were obtained using similar environmental conditions and a range of cyclic stresses. The environmental (temperature and moisture) and cyclic load effects on composite strength degradation are subsequently compared with the predictions obtained by using the composite life/durability theory. The results obtained show that the predicted hygrothermomechanical environmental effects on TFT composites are in good agreement with measured data for various properties including fatigue at different cyclic stresses.

Lark, R. L.↗
NASA NTRS1984

Friction and particle-hole pairs

The effect induced by dissipation on quantum phenomena has recently been considered, taking into account as a starting point a phenomenological Hamiltonian in which the environment is simulated by an appropriately chosen set of harmonic oscillators. It is found that this approach should be adequate to describe the low-energy behavior of a wide class of environments. The present investigation is concerned with an analysis of the case in which the environment is a gas (or liquid) of fermions, and the relevant low-energy excitations are particle-hole pairs. A study is conducted regarding the extent to which the quantum results obtained for harmonic oscillators are also valid in the considered situation. Linear-response theory is used to derive an effective action which describes the motion of an external particle coupled to a normal Fermi fluid.

Guinea, F.↗