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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Optimized attenuated interaction: Enabling stochastic Bethe–Salpeter spectra for large systems

We develop an improved stochastic formalism for the Bethe–Salpeter equation (BSE), based on an exact separation of the effective-interaction W into two parts, W = (W – vW) + vW, where the latter is formally any translationally invariant interaction, vW(r – r'). When optimizing the fit of the exchange kernel vW to W, using a stochastic sampling W, the difference W – vW becomes quite small. Then, in the main BSE routine, this small difference is stochastically sampled. Furthermore, the number of stochastic samples needed for an accurate spectrum is then largely independent of system size. While the method is formally cubic in scaling, the scaling prefactor is small due to the constant number of stochastic orbitals needed for sampling W.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Entanglement and seniority

In quantum mechanics entanglement is the most striking phenomenon which has no counterpart in classical systems. Although, different approaches have already been developed to study correlations in the case of indistinguishable particles, the exploration of the so-called mode entanglement is still in its initial stage in nuclear physics. Study of mode-entanglement in the seniority model, derivation of analytic formulas for the one-body reduced density matrix of states with seniority $ν$ = 0, 1, 2, and $ν$ = 3, and also determination of the particle number dependence of the one-body reduced density matrix for arbitrary seniority. In addition, comparison of the predictions of the seniority model with the results of the shell model to gain insight into the structure and correlations of the ground and lowest yrast states. In the seniority model the analytic results are calculated using the quasi-spin formalism. The numerical shell model calculations are carried out in the standard shell model framework using an inert core. The applied realistic effective interactions are derived earlier using the $G$-matrix formalism. The density matrix renormalization group method is also applied in order to directly calculate the mode entropies. In the seniority model simple analytical expressions are given for the mode entropies. The peculiar behavior of the half-filled shells and the seniority-zero states are revealed. Numerical results are presented for the lightest stable calcium isotopes and for 94 Ru nucleus. For 94 Ru, the seniority model accounts for the 0$g$ 9/2 mode entropies, but seniority mixing is important for certain yrast states. Furthermore, interaction induced quantum fluctuations decrease the occupation of the 0$f$ 5/2 , 1$p$ 3/2 and 1$p$ 1/2 shells, and amount in non-negligible mode entropies on these shells, too, clearly outside the scope of the simple (0$g$ 9/2 ) 4 seniority model. The 0$f$ 7/2 shell-based seniority model is more accurate for the Ca isotopes, but seniority mixing is substantial for some 44 Ca yrast states, too. Mode and one-body entanglement entropies are useful tools to investigate the structure of quantum correlations in nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

𝐴𝑏 initio density-matrix approach to exciton coherence: Phonon scattering, Coulomb interactions, and radiative recombination

Relaxation processes following light excitation in semiconductors are key in materials-based quantum technology applications. These processes are broadly studied in atomically thin transition-metal dichalcogenides, quasi-two-dimensional excitonic semiconductors in which atomistic design allows for tunable excited-state properties, such as relaxation lifetimes and photoinduced coherence. In this work, we present a density-matrix-based approach to compute exciton relaxation within a many-body ab initio perspective. We expand our previously developed Lindblad density-matrix formalism to capture multichannel electron-hole pair relaxation processes, including phonon and Coulomb scattering as well as radiative recombination, and we study their effect on the time-resolved excited-state propagation. Using monolayer MoSe 2 as a prototypical example, we examine many-body effects on the time-dependent dynamics of photoactive excitations, exploring how the electron-hole pair interactions are reflected in variations of the excitation energy, spectral signature, and state coherence. In conclusion, our method supplies a detailed understanding of exciton relaxation mechanisms in realistic materials, offering a previously unexplored pathway to study excited-state dynamics in semiconductors from first principles.

Band structure methods↗
DOE OSTI2023

Characterization of Microwave Loss Using Multimode Superconducting Resonators

Measuring the losses arising from different materials and interfaces is crucial to improving the coherence of superconducting quantum circuits. Although this has been of interest for a long time, current studies can either only provide bounds to those losses, or require several devices for a complete characterization. In this work, we introduce a method to measure the microwave losses of materials and interfaces with a single multi-mode superconducting resonator. We demonstrate a formalism for analyzing the loss sensitivity of multi-mode systems and discuss the design strategies of multi-mode resonators for material loss studies. We present two types of multi-mode superconducting resonators for the study of bulk superconductors: the forky whispering-gallery-mode resonator (FWGMR) and the ellipsoidal cavity. We use these resonators to measure the surface dielectric, conductor, and seam losses of high-purity (5N5) aluminum and aluminum alloy (6061), as well as how they are affected by chemical etching, diamond turning, and thin-film coating. Here, we find that chemical etching and diamond turning reduce both the surface dielectric and conductive losses of high-purity aluminum, but provide no appreciable improvement to the seam. Coating the surfaces of diamond-turned aluminum alloys with e-beam evaporated or sputtered aluminum thinfilms significantly reduces all three losses under study. In addition, we study the effect of chemical etching on the surface of high-purity aluminum using transmission electron microscopy (TEM) and find that the chemical etching process creates a thinner and more uniform oxide layer, consistent with the observed improvement in the surface dielectric loss.

25 ENERGY STORAGE↗
DOE OSTI2025

Stabilizing Non-Abelian Topological Order Against Heralded Noise via Local Lindbladian Dynamics

An important open question for the current generation of highly controllable quantum devices is understanding which phases can be realized as stable steady states under local quantum dynamics. In this work, we show how robust steady-state phases with both Abelian and non-Abelian mixed-state topological order can be stabilized, in two spatial dimensions, against generic “heralded” noise using active dynamics that incorporate measurement and feedback, modeled as a fully local Lindblad master equation. These topologically ordered steady states are two-way connected to pure topologically ordered ground states using local quantum channels, and preserve quantum information for a time that is exponentially large in the system size. Specifically, we present explicit constructions of families of local Lindbladians for both Abelian (ℤ 2 ) and non-Abelian (𝐷 4 ) topological order whose steady states host mixed-state topological order when the noise is below a threshold strength. As the noise strength is increased, these models exhibit first-order transitions to intermediate mixed-state phases where they encode robust classical memories, followed by (first-order) transitions to a trivial steady state at high noise rates. When the noise is imperfectly heralded, steady-state order disappears but our active dynamics significantly enhances the lifetime of the encoded logical information. To carry out the numerical simulations for the non-Abelian 𝐷 4 case, we introduce a generalized stabilizer tableau formalism that permits efficient simulation of the non-Abelian Lindbladian dynamics.

Monte Carlo methods↗
DOE OSTI2024

An Exact Expression for Multidimensional Spectroscopy of a Spin‐Boson Hamiltonian

Multidimensional coherent spectroscopy is a powerful tool to characterize nonlinear optical response functions. Typically, multidimensional spectra are interpreted via a perturbative framework that straightforwardly provides intuition into the density matrix dynamics that give rise to specific spectral features. When the goal is to characterize system coupling to a thermal bath however, the perturbative formalism becomes unwieldy and yields less intuition. Here, an approach developed by Vagov et al. is extended to provide an exact expression for multidimensional spectra of a spin-boson Hamiltonian up to arbitrary order of electric field interaction. Furthermore, the utility of this expression is demonstrated by modeling polaron formation and coherent exciton-phonon coupling in quantum dots, which strongly agree with experiment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Update On Meson Structure Studies at Jefferson Lab Hall C

The development of the GPD formalism in the last 25 years has been a groundbreaking advance in our understanding of the structure of the nucleon. Unifying the concepts of parton distributions and of hadronic form factors, GPDs contain a wealth of new information about how quarks and gluons make up hadrons. For example, GPDs correlate different parton configurations within the hadron at the quantum mechanical level. A recent theorem allows the reaction amplitude to be factorized into a hard part, representing the interaction of the incident virtual photon probe with the parton, and a soft part, containing the GPD and, representing the response of the nucleon to this interaction. Importantly this factorization relies on several assumptions that may not be true at low four momentum transfer squared (Q^2) for meson production. The main assumption is that the cross section will depend on Q^-6. This presentation will give the projected results of the recently completed Pion-LT experiment fro

Heinrich, Nathan↗
DOE OSTI2025

Proper time observables of general gravitational perturbations in laser interferometry-based gravitational wave detectors

We present an explicitly gauge-invariant observable of any general gravitational perturbation, ℎ 𝜇⁢𝜈 [not necessarily due to gravitational waves (GWs)], in a laser interferometry-based GW detector, identifying the signature as the proper time elapsed of the beamsplitter observer, between two events: when a photon passes through the beamsplitter, and when the same photon returns to the beamsplitter after traveling through the interferometer arm and reflecting off the far mirror. Our formalism applies to simple Michelson interferometers and can be generalized to more advanced setups. We demonstrate that the proper time observable for a plane GW is equivalent to the detector strain commonly used by the GW community, though now the common framework can be easily generalized for other types of signals, such as dark matter clumps or spacetime fluctuations from quantum gravity. We provide a simple recipe for computing the proper time observable for a general metric perturbation in linearized gravity and explicitly show that it is invariant under diffeomorphisms of the perturbation, as any physical observable should be.

Dark matter detectors↗
DOE OSTI2020

An Extreme-precision Radial-velocity Pipeline: First Radial Velocities from EXPRES

The EXtreme-PREcision Spectrograph (EXPRES) is an environmentally stabilized, fiber-fed, R = 137,500, optical spectrograph. It was recently commissioned at the 4.3 m Lowell Discovery Telescope near Flagstaff, Arizona. The spectrograph was designed with a target radial-velocity (RV) precision of 30 cm s{sup −1}. In addition to instrumental innovations, the EXPRES pipeline, presented here, is the first on-sky, optical, fiber-fed spectrograph to employ many novel techniques—including an “extended flat” fiber used for wavelength-dependent quantum efficiency characterization of the CCD, a flat-relative optimal extraction algorithm, chromatic barycentric corrections, chromatic calibration offsets, and an ultra-precise laser frequency comb for wavelength calibration. We describe the reduction, calibration, and RV analysis pipeline used for EXPRES and present an example of our current sub-meter-per-second RV measurement precision, which reaches a formal, single-measurement error of 0.3 m s{sup −1} for an observation with a per-pixel signal-to-noise ratio of 250. These velocities yield an orbital solution on the known exoplanet host 51 Peg that matches literature values with a residual rms of 0.895 m s{sup −1}.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Light and Strange Vector Resonances from Lattice QCD at Physical Quark Masses

We present the first ab initio calculation at physical quark masses of scattering amplitudes describing the lightest pseudoscalar mesons interacting via the strong force in the vector channel. Using lattice quantum chromodynamics, we postdict the defining parameters for two short-lived resonances, the ρ(770) and K*(892) which manifest as complex energy poles in ππ and Kπ scattering amplitudes, respectively. The calculation proceeds by first computing the finite-volume energy spectrum of the two-hadron systems and then determining the amplitudes from the energies using the Lüscher formalism. The error budget includes a data-driven systematic error, obtained by scanning possible fit ranges and fit models to extract the spectrum from Euclidean correlators, as well as the scattering amplitudes from the latter. The final results, obtained by analytically continuing multiple parametrizations into the complex energy plane, are M ρ = 796(5)(50)MeV, Γ ρ = 192(10)(31) MeV, M K* = 893(2)(54) MeV, and Γ K = 51(2)(11) MeV, where the subscript indicates the resonance and M and Γ stand for the mass and width, respectively, and where the first bracket indicates the statistical and the second bracket the systematic uncertainty.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Joule heating in bad and slow metals

Heat supplied to a metal is absorbed by the electrons and then transferred to the lattice. In conventional metals energy is released to the lattice by phonons emitted from the Lindhard continuum. However in a 'bad' metal, with short mean free path, the low energy Lindhard continuum is destroyed. To describe energy transfer to the lattice in these cases we obtain a general Kubo formula for the energy relaxation rate in terms of the electronic density spectral weight \text{lm} \, G^R_{nn}(\omega_{k},k) lm G n n R ( ω k , k ) evaluated on the phonon dispersion \omega_k ω k . We apply our Kubo formula to the high temperature Hubbard model, using recent data from quantum Monte Carlo and experiments in ultracold atoms to characterize \text{lm} \, G^R_{nn}(\omega_{k},k) lm G n n R ( ω k , k ) . We furthermore use recent data from electron energy-loss spectroscopy to estimate the energy relaxation rate of the cuprate strange metal to a high energy optical phonon. As a second, distinct, application of our formalism we consider 'slow' metals. These are defined to have Fermi velocity less than the sound velocity, so that particle-hole pairs are kinematically unable to emit phonons. We obtain an expression for the energy relaxation rate of a slow metal in terms of the optical conductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Cold-atom quantum simulator for string and hadron dynamics in non-Abelian lattice gauge theory

We propose an analog quantum simulator for simulating real-time dynamics of (1+1)-dimensional non-Abelian gauge theory well within the existing capacity of ultracold-atom experiments. The scheme calls for the realization of a two-state ultracold fermionic system in a one-dimensional bipartite lattice, and the observation of subsequent tunneling dynamics. Being based on the loop string hadron formalism of SU(2) lattice gauge theory, this simulation technique is completely SU(2) invariant and simulates accurate dynamics of physical phenomena such as string breaking and/or pair production. The scheme is scalable and particularly effective in simulating the theory in the weak-coupling regime, and also a bulk limit of the theory in the strong-coupling regime up to certain approximations. This paper also presents a numerical benchmark comparison of the exact spectrum and real-time dynamics of lattice gauge theory to that of the atomic Hamiltonian with an experimentally realizable range of parameters.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Two-neutrino double-𝛽 decay in pionless effective field theory from a Euclidean finite-volume correlation function

Two-neutrino double-β decay of certain nuclear isotopes is one of the rarest Standard Model processes observed in nature. Its neutrinoless counterpart is an exotic lepton-number nonconserving process that is widely searched to determine if the neutrinos are Majorana fermions. In order to connect the rate of these processes to the Standard Model and beyond the Standard Model interactions, it is essential that the corresponding nuclear matrix elements are constrained reliably from theory. Lattice quantum chromodynamics (LQCD) and low-energy effective field theories (EFTs) are expected to play an essential role in constraining the matrix element of the two-nucleon subprocess, which could in turn provide the input into ab initio nuclear-structure calculations in larger isotopes. Focusing on the two-neutrino process $nn\rightarrow pp(ee\bar{v}_{e}\bar{v}_e)$, the amplitude is constructed in this work in pionless EFT at next-to-leading order, demonstrating the emergence of a renormalization-scale independent amplitude and the absence of any new low-energy constant at this order beyond those present in the single-weak process. Most importantly, it is shown how a LQCD four-point correlation function in Euclidean and finite-volume spacetime can be used to constrain the Minkowski infinite-volume amplitude in the EFT. The same formalism is provided for the related single-weak process, which is an input to the double-β decay formalism. The LQCD-EFT matching procedure outlined for the double-weak amplitude paves the road toward constraining the two-nucleon matrix element entering the neutrinoless double-β decay amplitude with a light Majorana neutrino.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Multiparticle integral and differential correlation functions

This paper formalizes the use of integral and differential cumulants for measurements of multiparticle event-by-event transverse momentum fluctuations, rapidity fluctuations, as well as net-charge fluctuations. This enables the introduction of multiparticle balance functions, defined based on differential correlation functions (factorial cumulants), that suppress two- and three-prong resonance decays effects and enable measurements of underlying long-range correlations obeying quantum number conservation constraints. These multiparticle balance functions satisfy simple sum rules determined by quantum number conservation. It is additionally shown that these multiparticle balance functions arise as an intrinsic component of high-order net-charge cumulants. This implies that the magnitude of these cumulants, measured in a specific experimental acceptance, is strictly constrained by charge conservation and primarily determined by the rapidity and momentum width of these balance functions. The paper also presents techniques to reduce the computation time of differential correlation functions up to order n = 10 based on the methods of moments. Published by the American Physical Society 2024

Physics↗
DOE OSTI2026

Tori, Klein bottles, and modulo 8 parity/time-reversal anomalies of 2+1d staggered fermions

We study the symmetries of lattice staggered fermions in 2+1d. Using the symmetries, we can place the system on any sheared torus or Klein bottle. These different backgrounds provide diagnostics of various ’t Hooft anomalies associated with the crystalline symmetries. We then compare the lattice model to its continuum limit. The symmetries of the lattice system are mapped in a nontrivial way to the symmetries of the continuum theories. Using this map, we match the ’t Hooft anomalies on the lattice and the continuum. Along the way, we develop a general formalism to study Hamiltonian lattice models on nontrivial, compact, flat spaces.

Algorithms and Theoretical Developments↗
DOE OSTI2020

Physical resurgent extrapolation

Expansions of physical functions are controlled by their singularities, which have special structure because they themselves are physical, corresponding to instantons, caustics or saddle configurations. Resurgent asymptotics formalizes this idea mathematically, and leads to significantly more powerful extrapolation methods to extract physical information from a finite number of terms of an expansion, including precise decoding of non-perturbative effects. We quantify the gain of precision for various extrapolation procedures, showing that significant improvements can be achieved using exactly the same input data, and we illustrate the general method with examples from quantum mechanics and quantum field theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Lanczos algorithm for lattice QCD matrix elements

Recent work [M. L. Wagman, Lanczos, the transfer matrix, and the signal-to-noise problem, .] found that an analysis formalism based on the Lanczos algorithm allows energy levels to be extracted from Euclidean correlation functions with faster ground-state convergence than effective masses, convergent estimators for multiple states from a single correlator, and two-sided error bounds. After filtering out spurious eigenvalues and using outlier-robust estimators within a nested bootstrap framework, Lanczos estimators behave more like multistate fit results than effective masses—but without involving statistical fitting. We extend this formalism to the determination of matrix elements from three-point correlation functions and provide a physical picture of “spurious-state filtering” involving restriction to a Hermitian subspace. We demonstrate similar advantages for matrix elements as for spectroscopy through example applications to noiseless mock-data and (bare) forward matrix elements of the strange scalar current between both ground and excited states with the quantum numbers of the nucleon.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Mechanism of Catechol Oxidation by the Coupled Bicupric Active Site of Tyrosinase: Completion of the Oxygenase/Oxidase Reaction Cycle

Tyrosinase contains a coupled binuclear copper (CBC) active site, which in its bicuprous form (deoxy-Ty) binds O 2 to form a side-on peroxide [Cu(II) 2 O 2 ] 2+ intermediate (oxy-Ty) that performs the regioselective monooxygenation of monophenols to catechols and their subsequent 2e − oxidation to quinones. Previously, we used spectroscopic, kinetic, and computational methods to elucidate the mechanism of the initial steps in the monooxygenation reaction. Herein, we investigated the final step in catecholate formation and provide experimental and computational results elucidating the catechol oxidation reaction, formally a proton-coupled 2e − process. We employed single-turnover stoppedflow absorption to observe the elusive catecholate-Cu(II) 2 OH intermediate via the anaerobic reaction of resting Cu(II) 2 OH Ty (met-Ty) with the catecholate substrate. This intermediate was cryo-trapped and characterized by electron paramagnetic resonance and X-ray absorption spectroscopies. These experimental results were correlated to quantum mechanics/molecular mechanics (QM/MM) and QM calculations to describe the complete catalytic cycle of tyrosinase, revealing that the 2e − oxidation of catechol to quinone involves two steps: (i) coupled 1H + /1e − transfer from the bound monoanionic catecholate to the bridged hydroxide of the met-Ty active site, followed by (ii) the second 1e − transfer. The latter is calculated to be the rate-limiting step in catechol oxidation, confirmed by experimental solvent kinetic isotope effect studies. Our computational data suggest that quinone release from the protein provides the necessary driving force for this reaction. These results establish a detailed description of this oxidase cycle of the tyrosinase mechanism and more broadly provide molecular-level insights into the diverse reactivity of CBC sites in biology.

QM/MM modeling↗