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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Reduced scaling extended multi-state CASPT2 (XMS-CASPT2) using supporting subspaces and tensor hyper-contraction

We present a reduced scaling formulation of the extended multi-state CASPT2 (XMS-CASPT2) method, which is based on our recently developed state-specific CASPT2 (SS-CASPT2) formulation using supporting subspaces and tensor hyper-contraction. By using these two techniques, the off-diagonal elements of the effective Hamiltonian can be computed with only O(N 3 ) operations and O(N 2 ) memory, where N is the number of basis functions. Furthermore, this limits the overall computational scaling to O(N 4 ) operations and O(N 2 ) memory. Thus, excited states can now be obtained at the same reduced (relative to previous algorithms) scaling we achieved for SS-CASPT2.

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

Analytical derivatives of the individual state energies in ensemble density functional theory. II. Implementation on graphical processing units (GPUs)

Conical intersections control excited state reactivity, and thus, elucidating and predicting their geometric and energetic characteristics are crucial for understanding photochemistry. Locating these intersections requires accurate and efficient electronic structure methods. Unfortunately, the most accurate methods (e.g., multireference perturbation theories such as XMS-CASPT2) are computationally challenging for large molecules. The state-interaction state-averaged restricted ensemble referenced Kohn–Sham (SI-SA-REKS) method is a computationally efficient alternative. The application of SI-SA-REKS to photochemistry was previously hampered by a lack of analytical nuclear gradients and nonadiabatic coupling matrix elements. We have recently derived analytical energy derivatives for the SI-SA-REKS method and implemented the method effectively on graphical processing units. We demonstrate that our implementation gives the correct conical intersection topography and energetics for several examples. Furthermore, our implementation of SI-SA-REKS is computationally efficient, with observed sub-quadratic scaling as a function of molecular size. This demonstrates the promise of SI-SA-REKS for excited state dynamics of large molecular systems.

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

Electronic structure of NdO via slow photoelectron velocity-map imaging spectroscopy of NdO –

Electronically excited NdO is a possible product of the chemistry associated with the release of Nd into the ionosphere, and emission from these states may contribute to the observations following such experiments. To better characterize the energetics and spectroscopy of NdO, we report a combined experimental and theoretical study using slow photoelectron velocity-map imaging spectroscopy of cryogenically cooled NdO – anions (cryo-SEVI) supplemented by wave function-based quantum-chemical calculations. Using cryo-SEVI, we measure the electron affinity of NdO to be 1.0091(7) eV and resolve numerous transitions to low-lying electronic and vibrational states of NdO that are assigned with the aid of the electronic structure calculations. Additionally, temperature-dependent data suggest contributions from the (2)4.5 state of NdO – residing 2350 cm –1 above the ground anion state. Finally, photodetachment to higher-lying excited states of NdO is also reported, which may help to clarify observations from prior release experiments.

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

Quantum-classical hybrid algorithm for the simulation of all-electron correlation

While chemical systems containing hundreds to thousands of electrons remain beyond the reach of quantum devices, hybrid quantum-classical algorithms present a promising pathway toward a quantum advantage. Hybrid algorithms treat the exponentially scaling part of the calculation-the static correlation-on the quantum computer and the non-exponentially scaling part-the dynamic correlation-on the classical computer. While a variety of algorithms have been proposed, the dependence of many methods on the total wave function limits the development of easy-to-use classical post-processing implementations. Here, we present a novel combination of quantum and classical algorithms, which computes the all-electron energy of a strongly correlated molecular system on the classical computer from the 2-electron reduced density matrix (2-RDM) evaluated on the quantum device. Significantly, we circumvent the wave function in the all-electron calculations by using density matrix methods that only require input of the statically correlated 2-RDM. Although the algorithm is completely general, we test it with two classical density matrix methods, the anti-Hermitian contracted Schrödinger equation (ACSE) and multiconfiguration pair-density functional theories, using the recently developed quantum ACSE method for simulating the statically correlated 2-RDM. Furthermore, we obtain experimental accuracy for the relative energies of all three benzyne isomers and thereby demonstrate the ability of the developed algorithm to achieve chemically relevant and accurate results on noisy intermediate-scale quantum devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A comparison between the one- and two-step spin-orbit coupling approaches based on the ab initio Density Matrix Renormalization Group

The efficient and reliable treatment of both spin-orbit coupling (SOC) and electron correlation is essential for understanding f-element chemistry. Here, we analyze two approaches to the problem, the one-step approach where both effects are treated simultaneously, and the two-step state interaction approach. We report an implementation of the ab initio density matrix renormalization group(DMRG) with a one-step treatment of the SOC effect which can be compared to prior two-step treatments on an equal footing. Using a dysprosium octahedral complex and bridged dimer as benchmark systems, we identify characteristics of problems where the one-step approach is beneficial for obtaining the low-energy spectrum.

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

On the effect of flux-surface shaping on trapped-electron modes in quasi-helically symmetric stellarators

Using a novel optimization procedure, it has been shown that the Helically Symmetric eXperiment stellarator can be optimized for reduced trapped-electron-mode (TEM) instability [Gerard et al., Nucl. Fusion 63, (2023) 056004]. Presently, with a set of 563 experimental candidate configurations, gyrokinetic simulations are performed to investigate the efficacy of available energy EA, quasi-helical symmetry, and flux-surface shaping parameters as metrics for TEM stabilization. It is found that lower values of EA correlate with reduced growth rates, but only when separate flux-surface shaping regimes are considered. Moreover, configurations with improved quasi-helical symmetry demonstrate a similar reduction in growth rates and less scatter compared to EA. Regarding flux-surface shaping, a set of helical shaping parameters is introduced that show increased elongation is strongly correlated with reduced TEM growth rates, however, only when the quasi-helical symmetry is preserved. Using a newly derived velocity-space-averaged TEM resonance operator, these trends are analyzed to provide insights into the physical mechanism of the observed stabilization. For elongation, stabilization is attributed to geometric effects that reduce the destabilizing particle drifts across the magnetic field. Regarding quasi-helical symmetry, the TEM resonance in the maximally resonant trapping well is shown to increase as the quasi-helical symmetry is broken, and breaking quasi-helical symmetry increases the prevalence of highly resonant trapping wells. While these results demonstrate the limitations of using any single metric as a linear TEM proxy, it is shown that quasi-helical symmetry and plasma elongation are highly effective metrics for reducing TEM growth rates in helical equilibria.

Physics↗
DOE OSTI2023

Baryonic imprints on DM haloes: the concentration–mass relation in the C amels simulations

ABSTRACT The physics of baryons in haloes, and their subsequent influence on the total matter phase space, has a rich phenomenology and must be well understood in order to pursue a vast set of questions in both cosmology and astrophysics. We use the Cosmology and Astrophysics with MachinE Learning Simulation (Camels) suite to quantify the impact of four different galaxy formation parameters/processes (as well as two cosmological parameters) on the concentration–mass relation, cvir−Mvir. We construct a simulation-informed non-linear model for concentration as a function of halo mass, redshift, and six cosmological/astrophysical parameters. This is done for two galaxy formation models, IllustrisTNG and Simba, using 1000 simulations of each. We extract the imprints of galaxy formation across a wide range in mass $M_{\rm vir}\in [10^{11}, 10^{14.5}] \, {\rm M}_\odot \, h^{-1}$ and in redshift z ∈ [0, 6] finding many strong mass- and redshift-dependent features. Comparisons between the IllustrisTNG and Simba results show the astrophysical model choices cause significant differences in the mass and redshift dependence of these baryon imprints. Finally, we use existing observational measurements of cvir−Mvir to provide rough limits on the four astrophysical parameters. Our non-linear model is made publicly available and can be used to include Camels-based baryon imprints in any halo model-based analysis.

Astronomy & Astrophysics↗
DOE OSTI2025

Transverse spin effects and light-quark dipole moments at lepton colliders

We propose to probe light-quark dipole interactions at lepton colliders using the azimuthal asymmetry of a collinear dihadron pair (ℎ 1 ⁡ℎ 2 ) produced in association with another hadron ℎ′. This asymmetry, arising from quantum interference in the quark spin space, is exclusively sensitive to dipole interactions at the leading power of the new physics scale and simultaneously probes both the real and imaginary components of the dipole couplings. By combining all possible channels of ℎ′, this method allows for disentangling the up and down quark dipole moments and has the potential to significantly strengthen current constraints by one to two orders of magnitude.

Wen, Xin-Kai [Peking University, Beijing (China); ↗
DOE OSTI2026

Theory of ab initio downfolding with arbitrary-range electron-phonon coupling

Ab initio downfolding describes the electronic structure of materials within a low-energy subspace, often around the Fermi level. Typically starting from mean-field calculations, this framework allows for the calculation of one- and two-electron interactions, and the parametrization of a many-body Hamiltonian representing the active space of interest. The subsequent solution of such Hamiltonians can provide insights into the physics of strongly correlated materials. While phonons can substantially screen electron-electron interactions, electron-phonon coupling has been commonly ignored within ab initio downfolding, and when considered, this is done only for short-range coupling. Here we propose a theory of ab initio downfolding that accounts for short- and long-range electron-phonon coupling on equal footing. Our practical computational implementation is readily compatible with current downfolding approaches. We apply our approach to polar materials MgO and GeTe, and we reveal the importance of both short-range and long-range electron-phonon coupling in determining the magnitude of electron-electron interactions. Our results show that in the static limit, phonons reduce the on-site repulsion between electrons by 40% for MgO and by 79% for GeTe. Our framework also predicts that overall attractive nearest-neighbor interactions arise between electrons in GeTe, consistent with superconductivity in this material.

Tubman, Norm M↗
DOE OSTI2024

Embedding space approach to Lorentzian CFT amplitudes and causal spherical functions

Conformal field theory in a Minkowski setting is discussed in an embedding space approach, paying special attention to causality constraints for four-point amplitudes. The physics of dilatation and Lorentz boost is emphasized in specifying the noncompact maximal Abelian subgroup of S O ( d , 2 ) . Reduction of a conformal field theory four-point amplitudes as functions of cross ratios is shown to be equivalent to enforcing H bi-invariance, i.e., F ( h g h ′ ) = F ( g ) , with g ∈ S O ( d , 2 ) and H an appropriate subgroup. Causality is imposed by introducing appropriate semigroups. Causal zonal spherical functions are constructed, making contact with Minkowski conformal blocks introduced previously. Published by the American Physical Society 2024

Agarwal, Pulkit (ORCID:0000000346581691)↗
DOE OSTI2024

Evolution of radiative thermal instability in a confined medium

Thermally bistable fluid tends to self-organize into clouds of hot and cold material, which are internally uniform and separated by thin conduction fronts. The evolution of these clouds has been studied for isobaric systems, but when pressure is instead treated as a dynamical quantity and allowed to evolve self-consistently, fundamentally different dynamics appear. Such a treatment is necessary in some laboratory plasmas, whose volume is constrained but whose pressure can vary. Here, solutions are derived for the evolution of clouds, accounting for pressure variation and interactions between conduction fronts. Additional stable configurations and secondary instabilities are derived, which may be relevant to fusion plasmas and to the study of photoionized plasma in the laboratory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Faster Form of Electron Magnetic Reconnection with a Finite Length X-Line

Observations in Earth’s turbulent magnetosheath downstream of a quasiparallel bow shock reveal a prevalence of electron-scale current sheets favorable for electron-only reconnection where ions are not coupled to the reconnecting magnetic fields. In small-scale turbulence, magnetic structures associated with intense current sheets are limited in all dimensions. And since the coupling of ions are constrained by a minimum length scale, the dynamics of electron reconnection is likely to be 3D. Here, both 2D and 3D kinetic particle-in-cell simulations are used to investigate electron-only reconnection, focusing on the reconnection rate and associated electron flows. A new form of 3D electron-only reconnection spontaneously develops where the magnetic X-line is localized in the out-of-plane (z) direction. The consequence is an enhancement of the reconnection rate compared with two dimensions, which results from differential mass flux out of the diffusion region along z, enabling a faster inflow velocity and thus a larger reconnection rate. This outflow along z is due to the magnetic tension force in z just as the conventional exhaust tension force, allowing particles to leave the diffusion region efficiently along z unlike the 2D configuration.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Laboratory Observations of Electron Heating and Non-Maxwellian Distributions at the Kinetic Scale during Electron-Only Magnetic Reconnection

Non-Maxwellian electron velocity distribution functions composed of a warm bulk population and a cold beam are directly measured during electron-only reconnection with a strong out-of-plane (guide) magnetic field in a laboratory plasma. Electron heating is localized to the separatrix, and the electron temperature increases continuously along the separatrix. The measured gain in enthalpy flux is 70% of the incoming Poynting flux. The electron beams are oppositely directed on either side of the X point, and their velocities are comparable to, and scale with, the electron Alfven speed. Particle-in-cell simulations are consistent with the measurements. Furthermore, the experimental results are consistent with, and go beyond, recent observations in the magnetosheath.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Perpendicular Subcritical Shock Structure in a Collisional Plasma Experiment

We present a study of perpendicular subcritical shocks in a collisional laboratory plasma. Shocks are produced by placing obstacles into the supermagnetosonic outflow from an inverse wire array z pinch. We demonstrate the existence of subcritical shocks in this regime and find that secondary shocks form in the downstream. Detailed measurements of the subcritical shock structure confirm the absence of a hydrodynamic jump. We calculate the classical (Spitzer) resistive diffusion length and show that it is approximately equal to the shock width. As a result, we measure little heating across the shock (<10 % of the ion kinetic energy) which is consistent with an absence of viscous dissipation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Using Direct Laboratory Measurements of Electron Temperature Anisotropy to Identify the Heating Mechanism in Electron-Only Guide Field Magnetic Reconnection

Anisotropic electron heating during electron-only magnetic reconnection with a large guide magnetic field is directly measured in a laboratory plasma through in situ measurements of electron velocity distribution functions. Electron heating preferentially parallel to the magnetic field is localized to one separatrix, and anisotropies of 1.5 are measured. The mechanism for electron energization is identified as the parallel reconnection electric field because of the anisotropic nature of the heating and spatial localization. These characteristics are reproduced in a 2D particle-in-cell simulation and are also consistent with numerous magnetosheath observations. A measured increase in the perpendicular temperature along both separatrices is not reproduced by our 2D simulations. Here, this work has implications for energy partition studies in magnetosheath and laboratory reconnection.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Development of Efficient Process for Manufacturing of Thermoplastic Composites with Tailored Properties (CRADA 511)

This is a collaborative effort between Battelle Memorial Institute as manager and operator of Pacific Northwest National Laboratory (PNNL) and ESI North America Inc. (“ESI” or “Participant”) to apply computation and data analytics to the challenge of light weighting with a focus on the battery enclosures of electric vehicles (EVs). EVs use heavy batteries to increase range and power. A complex-shaped battery enclosure is required to meet a host of challenging performance requirements. The ability to virtually develop composite parts such as battery enclosure with tailored properties to meet required performance will be highly valuable to the automotive industry. However, efficient simulation of composite-manufacturing processes remains a challenging issue since simulation involves multiscale models in space and time, highly non-linear and anisotropic behavior, strongly coupled multi-physics, and complex geometries. This work will advance the state of the art by reducing the computational burden of composite optimization by using simulation data from a limited number of configurations off-line and then developing a reduced order model (ROM) using data analytics and machine learning (ML). Develop a data driven approach to link features of the material and manufacturing processes to the mechanical properties of thermoplastic composite parts.

42 ENGINEERING↗
DOE OSTI2020

A Mathematical Framework for Representing Cyber-Physical System Interdependencies and Resilience

U.S. critical infrastructure is increasingly composed of integrated cyber-physical systems (CPS) whose components are operationally interdependent. These interdependencies can create additional vulnerabilities beyond those that are typically evaluated through independent physical and cyber risk assessments. These additional vulnerabilities, previously undetected at the sub-system and/or component level, could cause cascading effects across both the physical and cyber domains that could lead to infrastructure disruption or failure. This paper will review an initial mathematical framework developed to help understand the dynamics of these interfacing physical and cyber components at a holistic system level. The resulting framework also provides a method for modeling and assessing the resilience of CPS in complex and adaptive systems. It frames the system in terms of mission performance and the potential effects to performance caused by attacks that are cyber, physical, or blended in nature. The framework utilizes a systems-based, state-space modeling approach to reason about risk, resilience, and interdependencies in CPS. Probabilities are applied to each CPS component regarding a threat (both man-made and natural) and the likelihood of that particular component being impacted, along with indirect impact to other interdependent components. These component-level impacts from threats then translate into mission-level impact and systemic state change.

Brigantic, Robert T.↗