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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Noncollinear phases in moiré magnets

Significance Moiré patterns, which result when two or more two-dimensional materials with incommensurate or rotated lattices are layered together, create controllable electronic bands that have recently been shown to induce a tremendous wealth of physical phenomena. Here we initiate the theoretical study of moiré patterns’ influence on magnetic states of localized spins. We construct a general formalism using continuum field theory and present thorough analyses in twisted bilayers of antiferromagnets and also ferromagnets, which are within the experimental reach of Van der Waals materials. Two-dimensional magnets, well known for their strong intrinsic spin fluctuations, may serve as a new platform for moiré effects and open the door to a large class of novel phenomena that were once unimaginable.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Spectroscopy and electronic structure of the low-energy states of ThN

The electronic spectrum of ThN over the range 19,600–21,200 cm -1 is remarkably congested, showing at least twenty vibronic bands originating from the ground state zero-point level. Rotationally resolved spectra for eleven of these bands have been examined to probe the underlying reasons for the dense manifold of states. Dispersed fluorescence spectra and fluorescence decay lifetimes were measured to provide addition insights. Our experimental measurements were complemented by electronic structure calculations for the low-energy doublet and quartet states. The ab initio calculations yielded a density of excited states that was consistent with the congested spectrum. These states were derived from the formal configurations Th 3+ (6d)N 3- , Th 2+ (7s 2 )N 2- (2p 5 ) and Th 2+ (7s6d)N 2 -(2p 5 ). The calculations indicated that the rotational and vibrational constants would be characteristic of the electronic configurations. This prediction was not borne out by the experimental data, suggesting that the full range of inter-configurational state interactions were not captured by the computational model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Non-resonant Raman optical activity from phase-space electronic structure theory

In order to model experimental non-resonant Raman optical activity, chemists must compute a host of second-order response tensors (e.g., the electric-dipole–magnetic-dipole polarizability) and their nuclear derivatives along a set of vibrational modes. While these response functions are almost always computed within a Born–Oppenheimer (BO) framework, here we provide a natural interpretation of the electric-dipole–magnetic-dipole polarizability within phase space electronic structure theory, a beyond-BO model whereby the electronic structure depends on nuclear momentum (P) in addition to nuclear position (R). By coupling to nuclear momentum, phase space electronic structure theory is able to capture the asymmetric response of the electronic properties to an external field, in so far as for a vibrating (non-stationary) molecule, $\frac{∂μ}{∂B}$≠$\frac{∂m}{∂F}$, where μ and m are the electrical linear and magnetic dipoles, and F and B are electric and magnetic fields. As an example, for a prototypical methyloxirane molecule, we show that phase space electronic structure theory is able to deliver a reasonably good match with experimental results in a manner that is formally invariant to gauge origin G 0 —provided that one uses a complete basis or, alternatively, gauge invariant atomic orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

First Look at Quartic-in-Spin Binary Dynamics at Third Post-Minkowskian Order

We compute the conservative and radiation-reaction contributions to classical observables in the gravitational scattering between a spinning and a spinless black hole to the fourth order in spin and third order in the gravitational constant. The conservative results are obtained from two-loop amplitudes for the scattering process of a massive scalar with a massive spin-𝑠 field (𝑠=0, 1, 2) minimally coupled to gravity, employing the recently introduced spin interpolation method to resolve all spin-Casimir terms. The two-loop amplitude exhibits a spin-shift symmetry in both probe limits, which we conjecture to be a sign of yet unknown integrability of Kerr orbits through the quartic order in spin and to all orders in the gravitational constant. We obtain the radial action from the finite part of the amplitude and use it to compute classical observables, including the impulse and spin kick. This is done using the recently introduced covariant Dirac brackets, which allow for the computation of classical scattering observables for general (nonaligned) spin configurations. Finally, employing the radiation-reaction amplitude proposed by Alessio and Di Vecchia, together with the Dirac brackets, we obtain radiation-reaction contributions to observables at all orders in spin and beyond the aligned-spin limit. We find agreement with known results up to the quadratic order in spin for both conservative and radiation-reaction contributions. Our results advance the state of the art in the understanding of spinning binary dynamics in general relativity and demonstrate the power and simplicity of the Dirac bracket formalism for relating scattering amplitudes to classical observables.

general relativity↗
DOE OSTI2024

Double distributions and pseudodistributions

We describe the approach to lattice extraction of generalized parton distributions (GPDs) that is based on the use of the double distribution (DD) formalism within the pseudodistribution framework. The advantage of using DDs is that GPDs obtained in this way have the mandatory polynomiality property, a nontrivial correlation between x and ξ dependences of GPDs. Another advantage of using DDs is that the D -term appears as an independent entity in the DD formalism rather than a part of GPDs H and E . We relate the ξ dependence of GPDs to the width of the α profiles of the corresponding DDs and discuss strategies for fitting lattice-extracted pseudodistributions by DDs. The approach described in the present paper may be used in ongoing and future lattice extractions of GPDs. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

The development and applications of multidimensional biomolecular spectroscopy illustrated by photosynthetic light harvesting

The parallel and synergistic developments of atomic resolution structural information, new spectroscopic methods, their underpinning formalism, and the application of sophisticated theoretical methods have led to a step function change in our understanding of photosynthetic light harvesting, the process by which photosynthetic organisms collect solar energy and supply it to their reaction centers to initiate the chemistry of photosynthesis. The new spectroscopic methods, in particular multidimensional spectroscopies, have enabled a transition from recording rates of processes to focusing on mechanism. We discuss two ultrafast spectroscopies – two-dimensional electronic spectroscopy and two-dimensional electronic-vibrational spectroscopy – and illustrate their development through the lens of photosynthetic light harvesting. Both spectroscopies provide enhanced spectral resolution and, in different ways, reveal pathways of energy flow and coherent oscillations which relate to the quantum mechanical mixing of, for example, electronic excitations (excitons) and nuclear motions. The new types of information present in these spectra provoked the application of sophisticated quantum dynamical theories to describe the temporal evolution of the spectra and provide new questions for experimental investigation. While multidimensional spectroscopies have applications in many other areas of science, we feel that the investigation of photosynthetic light harvesting has had the largest influence on the development of spectroscopic and theoretical methods for the study of quantum dynamics in biology, hence the focus of this review. We conclude with key questions for the next decade of this review.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Efficiently evaluating loop integrals in the EFTofLSS using QFT integrals with massive propagators

We develop a new way to analytically calculate loop integrals in the Effective Field Theory of Large Scale-Structure. Previous available methods show severe limitations beyond the one-loop power spectrum due to analytical challenges and computational and memory costs. Our new method is based on fitting the linear power spectrum with cosmology-independent functions that resemble integer powers of quantum field theory massive propagators with complex masses. A remarkably small number of them is sufficient to reach enough accuracy. Similarly to former approaches, the cosmology dependence is encoded in the coordinate vector of the expansion of the linear power spectrum in our basis. We first produce cosmology-independent tensors where each entry is the loop integral evaluated on a given combination of basis vectors. For each cosmology, the evaluation of a loop integral amounts to contracting this tensor with the coordinate vector of the linear power spectrum. The 3-dimensional loop integrals for our basis functions can be evaluated using techniques familiar to particle physics, such as recursion relations and Feynman parametrization. We apply our formalism to evaluate the one-loop bispectrum of galaxies in redshift space. The final analytical expressions are quite simple and can be evaluated with little computational and memory cost. We show that the same expressions resolve the integration of all one-loop N-point function in the EFTofLSS. This method, which is originally presented here, has already been applied in the first one-loop bispectrum analysis of the BOSS data to constraint ΛCDM parameters and primordial non-Gaussianities [1, 2].

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Anti-symmetric barron functions and their approximation with sums of determinants

A fundamental problem in quantum physics is to encode functions that are completely anti-symmetric under permutations of identical particles. The architecture of neural network models for the electron wave function typically comprises an equivariant component followed by a summation of determinants. The recently introduced Generic Antisymmetric (GA) block is designed to enhance the expressivity of such neural wave functions, and it was found that the 2-layer GA block achieved more accurate energies than the corresponding single-determinant FermiNet architecure, suggesting its promise as a way to improve the expressivity of neural wave functions. In this paper we show how the function expressed by the 2-layer GA block can be decomposed into a sum of determinants. We formalize this result by defining the antisymmetric Barron space as a generalized version of the 2-layer GA block and providing an appromation theorem for this function class. This result can be viewed as a negative result showing that the 2-layer GA block is not more expressive than using multiple determinants.

Abrahamsen, Nilin↗
DOE OSTI2024

Quarkonium transport in weakly and strongly coupled plasmas

We report on progress in the nonperturbative understanding of quarkonium dynamics inside a thermal plasma. The time evolution of small-size quarkonium is governed by two-point correlation functions of chromoelectric fields dressed with an adjoint Wilson line, known in this context as generalized gluon distributions (GGDs). The GGDs have been calculated in both weakly and strongly coupled plasmas by using perturbative and holographic methods. Strikingly, the results of our calculations for a strongly coupled plasma indicate that the quarkonium dissociation and recombination rates vanish in the transport descriptions that assume quarkonium undergoes Markovian dynamics. However, this does not imply that the dynamics is trivial. As a starting point to explore the phenomenological consequences of the result at strong coupling, we show a calculation of the Y(1 S ) formation probability in time-dependent perturbation theory. This is a first step towards the development of a transport formalism that includes non-Markovian effects, which, depending on how close the as of yet undetermined nonperturbative QCD result of the GGDs is to the strongly coupled N = 4 SYM result, could very well dominate over the Markovian ones in quark-gluon plasma produced at RHIC and the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Infrared all-dielectric Kerker metasurfaces

The unidirectional scattering of electromagnetic waves in the backward and forward direction, termed Kerkers’ first and second conditions, respectively, is a prominent feature of sub-wavelength particles, which also has been found recently in all-dielectric metasurfaces. Here we formulate the exact polarizability requirements necessary to achieve both Kerker conditions simultaneously with dipole terms only and demonstrate its equivalence to so-called “invisible metasurfaces”. We further describe the perfect absorption mechanism in all-dielectric metasurfaces through development of an extended Kerker formalism. The phenomena of both invisibility and perfect absorption is shown in a 2D hexagonal array of cylindrical resonators, where only the resonator height is modified to switch between the two states. The developed framework provides critical insight into the range of scattering response possible with all-dielectric metasurfaces, providing a methodology for studying exotic electromagnetic phenomena.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

QED nuclear medium effects at EIC energies

Here, we present the first calculation of quantum electrodynamics (QED) nuclear medium effects under the experimental conditions of future Electron-Ion Collider (EIC) experiments. Our work offers numerical estimates, particularly in the context of inclusive deep inelastic scattering on a $^{208}_{82}$Pb nucleus. While prior studies have predominantly focused on elastic scattering, our investigation extends to the more complex scenarios of inelastic processes within a nuclear medium. Our findings suggest that the cross section corrections due to QED nuclear medium effects could be substantial, reaching or exceeding the level of experimental precision. This work further compares the effects of single rescattering events with those of multiple rescatterings, as particles travel the nuclear volume. We estimate the dominant source of the uncertainties associated with our formalism by varying the scale of the atomic physics where the screening of the electric field of the nucleus happens. This calculation not only contributes to the understanding of QED nuclear medium effects, but also offers a path to a more precise extraction of the process-independent nonperturbative structure of nuclei.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Scaling Turbulent Combustion Fields in Explosions

We considered the topic of explosions from spherical high-explosive (HE) charges. We studied how the turbulent combustion fields scale. On the basis of theories of dimensional analysis by Bridgman and similarity theories of Sedov and Barenblatt, we found that all fields scaled with the explosion length scale r0. This included the blast wave, the mean and root mean squared (RMS) profiles of thermodynamic variables, combustion variables, velocities, vorticity, and turbulent Reynolds stresses. This was a consequence of the formulation of the problem and our numerical method, which both satisfied the similarity conditions of Sedov. We performed numerical simulations of 1 g charges and 1 kg charges; the solutions were identical (within roundoff error) when plotted in scaled variables. We also explored scaling laws related to three-phase pyrotechnic explosions. We show that although the scaling formally broke down, the fireball still essentially scaled with the explosion length scale r0. However, the discrete Lagrange particles (DLP) (phase 2) and the heterogeneous continuum model (HCM) of the DLP wakes (phase 3) did not scale with r0, and mean and RMS profiles could differ by a factor of 10 in some regions. This was because the DLP particles and wakes introduced an additional scale that broke the similarity conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Deformations, relaxation, and broken symmetries in liquids, solids, and glasses: A unified topological field theory

Here, we combine hydrodynamic and field theoretic methods to develop a general theory of phonons as Goldstone bosons in crystals, glasses, and liquids based on nonaffine displacements and the consequent Goldstone phase relaxation. We relate the conservation, or lack thereof, of specific higher-form currents with properties of the underlying deformation field—nonaffinity—which dictates how molecules move under an applied stress or deformation. In particular, the single-valuedness of the deformation field is associated with conservation of higher-form charges that count the number of topological defects. Our formalism predicts, from first principles, the presence of propagating shear waves above a critical wave vector in liquids, thus giving a formal derivation of the phenomenon in terms of fundamental symmetries. The same picture provides also a theoretical explanation of the corresponding “positive sound dispersion” phenomenon for longitudinal sound. Importantly, accordingly to our theory, the main collective relaxation timescale of a liquid or a glass (known as the α relaxation for the latter) is given by the phase relaxation time, which is not necessarily related to the Maxwell time. Finally, we build a nonequilibrium effective action using the in-in formalism defined on the Schwinger-Keldysh contour, that further supports the emerging picture. In summary, our work suggests that the fundamental difference between solids, fluids, and glasses has to be identified with the associated generalized higher-form global symmetries and their topological structure, and that the Burgers vector for the displacement fields serves as a suitable topological order parameter distinguishing the solid (ordered) phase and the amorphous ones (fluids, glasses).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

20 years of the CEA/DAM NNSA/DP Agreement

For the past twenty years, there has been a very active, productive International Agreement between France and the United States of America for Cooperation on Fundamental Science supporting Stockpile Stewardship. Under this Agreement the scientists at the nuclear weapons laboratories in both countries have collaborated on many unclassified research projects in areas such as Materials in Extreme Conditions, Nuclear Physics, and Atomic and Plasma Physics. The results of their efforts have not only been published in the open literature but have enhanced the physics base of the computer codes essential to the mission of ensuring that the nuclear stockpiles are safe, secure and effective. Work on these collaborations is extremely important. Not only does such joint work bring more brilliant minds to work on pressing research problems for both countries but also the collaborative effort sharpens the scientific skills of and presents scientific challenges to the scientific and technical staff of the laboratories. As we reach the 20th Anniversary of the formal signing of the Agreement, we feel it is important to thank all of the individuals who have contributed to its continuing success. Our expectations for brilliant, exciting, challenging joint research projects under this Agreement are at an all-time high. We toast the achievement of this milestone and look forward to the research results to come.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Soft and collinear limits in $\mathcal{N}$ = 8 supergravity using double copy formalism

It is known that $\mathcal{N}$ = 8 supergravity is dual to $\mathcal{N}$ = 4 super Yang-Mills (SYM) via the double copy relation. Using the explicit relation between scattering amplitudes in the two theories, we calculate the soft and collinear limits in $\mathcal{N}$ = 8 supergravity from know results in $\mathcal{N}$ = 4 SYM. In our application of double copy, a particular self-duality condition is chosen for scalars that allows us to constrain and determine the R-symmetry indices of the supergravity states in the collinear limit.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Quantum Simulation of the First-Quantized Pauli-Fierz Hamiltonian

We provide an explicit recursive divide-and-conquer approach for simulating quantum dynamics and derive a discrete first-quantized nonrelativistic QED Hamiltonian based on the many-particle Pauli-Fierz Hamiltonian. We apply this recursive divide-and-conquer algorithm to this Hamiltonian and compare it to a concrete simulation algorithm that uses qubitization. Our divide-and-conquer algorithm, using lowest-order Trotterization, scales for fixed grid spacing as O ~ ( Λ N 2 η 2 t 2 / ϵ ) for grid size N , η particles, simulation time t , field cutoff Λ , and error ϵ . Our qubitization algorithm scales as O ~ ( N ( η + N ) ( η + Λ 2 ) t log ( 1 / ϵ ) ) . This shows that even a naive partitioning and low-order splitting formula can yield, through our divide-and-conquer formalism, superior scaling to qubitization for large Λ . We compare the relative costs of these two algorithms on systems that are relevant for applications such as the spontaneous emission of photons and the photoionization of electrons. We observe that for different parameter regimes, one method can be favored over the other. Finally, we give new algorithmic and circuit-level techniques for gate optimization, including a new way of implementing a group of multicontrolled- X gates that can be used for better analysis of circuit cost. Published by the American Physical Society 2024

Mukhopadhyay, Priyanka (ORCID:0000000164639100)↗
DOE OSTI2021

Lagrangian analysis for turbulent transport in variable-density turbulence

In this report Lagrangian analysis of materially conserved scalars is applied to the problem of turbulent transport in variable-density flows. The consequences of an additional material conserved quantity, the density, is generally not acknowledged and leads to significant and meaningfully different expressions for turbulent transport in the moment equations. The formal Lagrangian analysis produces gradient transport expressions substantially different from those obtained by the physically intuitive “argument by analogy” method used in computational models. Various intuitive arguments, in Favre and Reynolds averaged settings, are contrasted to the formal Lagrangian results. Using expressions from the formal analysis, we derive consistent gradient transport closures for the turbulent transport terms that appear in the first- and second-order Favre moment equations. Results for coupled multispecies turbulent transport are given. The analysis is limited to variable-density turbulence in which the dilatation of the fluctuating velocity is small. The results are applicable to turbulent combustion and to stellar convection problems in which the density fluctuations are on the order of the mean density.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Thermalization of Interacting Quasi-One-Dimensional Systems

Many experimentally relevant systems are quasi-one-dimensional, consisting of nearly decoupled chains. In these systems, there is a natural separation of scales between the strong intrachain interactions and the weak interchain coupling. When the intrachain interactions are integrable, weak interchain couplings play a crucial part in thermalizing the system. Here, we develop a Boltzmann-equation formalism involving a collision integral that is asymptotically exact for any interacting integrable system, and apply it to develop a quantitative theory of relaxation in coupled Bose gases in the experimentally relevant Newton's cradle setup. Here we find that relaxation involves a broad spectrum of timescales. We provide evidence that the Markov process governing relaxation at late times is gapless; thus, the approach to equilibrium is generally nonexponential, even for spatially uniform perturbations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗