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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Determination of the titanium spectral function from ($e,e'p$) data

The E12-14-012 experiment, performed in Jefferson Lab Hall A, has measured the (e, e'p) cross section in parallel kinematics using a natural titanium target. In this paper, we report the analysis of the dataset obtained in different kinematics for our solid natural titanium target. Data were obtained in a range of missing momentum and missing energy between 15 ≲ p m ≲ 250 MeV / c and 12 ≲ E m ≲ 80 MeV, respectively, and using an electron beam energy of 2.2 GeV. We measured the reduced cross section with ~7% accuracy as a function of both missing momentum and missing energy. Furthermore, our Monte Carlo simulation, including both a model spectral function and the effects of final-state interactions, satisfactorily reproduces the data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Mixed quantum-classical methods for polaron spectral functions

In this work, using two distinct semiclassical approaches—namely, the mean-field Ehrenfest method and the mapping approach to surface hopping—we investigate the spectral function of a single charge interacting with phonons on a lattice. This quantity is relevant for the description of angle-resolved photoemission experiments. Focusing on the one-dimensional Holstein model, we compare the performance of these approaches across a range of coupling strengths and lattice sizes, exposing the relative strengths and weaknesses of each. We demonstrate that these approaches can be efficiently applied with reasonable accuracy to ab initio polaron models. Furthermore, our work provides a route to the calculation of spectral properties in realistic electron–phonon-coupled systems in a computationally inexpensive manner with encouraging accuracy.

Atomic and molecular spectra↗
DOE OSTI2018

Accuracy of the microcanonical Lanczos method to compute real-frequency dynamical spectral functions of quantum models at finite temperatures

We examine the accuracy of the microcanonical Lanczos method (MCLM) developed by Long et al. [Phys. Rev. B 68, 235106 (2003)] to compute dynamical spectral functions of interacting quantum models at finite temperatures. The MCLM is based on the microcanonical ensemble, which becomes exact in the thermodynamic limit. To apply the microcanonical ensemble at a fixed temperature, one has to find energy eigenstates with the energy eigenvalue corresponding to the internal energy in the canonical ensemble. Here in this paper, we propose to use thermal pure quantum state methods by Sugiura and Shimizu [Phys. Rev. Lett. 111, 010401 (2013)] to obtain the internal energy. After obtaining the energy eigenstates using the Lanczos diagonalization method, dynamical quantities are computed via a continued fraction expansion, a standard procedure for Lanczos-based numerical methods. Using one-dimensional antiferromagnetic Heisenberg chains with S = 1/2, we demonstrate that the proposed procedure is reasonably accurate, even for relatively small systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Realistic spectral function model for charged-current quasielastic-like neutrino and antineutrino scattering cross sections on C 12

A detailed study of charged current quasielastic neutrino and antineutrino scattering cross sections on a 12 C target with no pions in the final state is presented. The initial nucleus is described by means of a realistic spectral function S($p$,E) in which nucleon-nucleon correlations are implemented by using natural orbitals through the Jastrow method. The roles played by these correlations and by final-state interactions are analyzed and discussed. The model also includes the contribution of weak two-body currents in the two-particle two-hole sector, evaluated within a fully relativistic Fermi gas. The theoretical predictions are compared with a large set of experimental data for double-differential, single-differential, and total integrated cross sections measured by the MiniBooNE, MINER ν A , and T2K experiments. Good agreement with experimental data is found over the whole range of neutrino energies. The results are also in global good agreement with the predictions of the superscaling approach, which is based on the analysis of electron-nucleus scattering data, with only a few differences seen at specific kinematics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions

Photoelectron spectroscopy (PES) is a standard experimental method for material characterization, but its interpretation can be hampered by its reliance on standard materials. To facilitate the study of unknown systems, theoretical methods are desirable. Here we present a real-time equation-of-motion coupled cluster (RT-EOM-CC) approach for valence PES, extending our core-level development. Here, we demonstrate that RT-EOM-CC yields ionization energies and spectral functions in good agreement with experiment and CI-based methods, even for some more correlated cases.

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

Parametrized uncertainties in the spectral function model of neutrino charged-current quasielastic interactions for oscillation analyses

A substantial fraction of systematic uncertainties in neutrino oscillation experiments stem from the lack of precision in modeling the nuclear target in neutrino-nucleus interactions. Whilst this has driven significant progress in the development of improved nuclear models for neutrino scattering, it is crucial that the models used in neutrino data analyses be accompanied by parameters and associated uncertainties that allow the coverage of plausible nuclear physics. Based on constraints from electron scattering data, we propose such a set of parameters, which can be applied to nuclear shell models, and test their application to the Benhar [] spectral function model. The parametrization is validated through a series of maximum likelihood fits to cross section measurements made by the T2K and MINERvA experiments, which also permit an exploration of the power of near-detector data to provide constraints on the parameters in neutrino oscillation analyses. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Density of States and Spectral Function of a Superconductor out of a Quantum-Critical Metal

We analyze the validity of a quasiparticle description of a superconducting state above a metallic quantum-critical point (QCP). A normal state at a QCP is a non-Fermi liquid with no coherent quasiparticles. A superconducting order gaps out low-energy excitations, except for a sliver of states for non-s-wave gap symmetry, and at a first glance, restores coherent quasiparticle behavior. We argue that this does not necessarily hold as the fermionic self-energy may remain singular above the gap edge. This singularity gives rise to markedly non-BCS behavior of the density of states and to the appearance of a nondispersing mode at the gap edge in the spectral function. We analyze the set of quantum-critical models with an effective dynamical four-fermion interaction V(Ω) ∝ 1/Ω γ , where Ω is a frequency of a boson, which mediates the interaction. We show that coherent quasiparticle behavior in a superconducting state holds for γ < 1/2, but breaks down for larger γ. Here, we discuss signatures of quasiparticle breakdown and compare our results with the photoemission data for Bi2201 and Bi2212.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Phenomenology of Spectral Functions in Disordered Spin Chains at Infinite Temperature

Studies of disordered spin chains have recently experienced a renewed interest, inspired by the question to which extent the exact numerical calculations comply with the existence of a many-body localization phase transition. For the paradigmatic random field Heisenberg spin chains, many intriguing features were observed when the disorder is considerable compared to the spin interaction strength. Here, we introduce a phenomenological theory that may explain some of those features. The theory is based on the proximity to the noninteracting limit, in which the system is an Anderson insulator. Taking the spin imbalance as an exemplary observable, we demonstrate that the proximity to the local integrals of motion of the Anderson insulator determines the dynamics of the observable at infinite temperature. In finite interacting systems our theory quantitatively describes its integrated spectral function for a wide range of disorders.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Time-dependent density functional theory for open systems with a positivity-preserving decomposition scheme for environment spectral functions

Understanding electronic dynamics on material surfaces is fundamentally important for applications including nanoelectronics, inhomogeneous catalysis, and photovoltaics. Practical approaches based on time-dependent density functional theory for open systems have been developed to characterize the dissipative dynamics of electrons in bulk materials. The accuracy and reliability of such approaches depend critically on how the electronic structure and memory effects of surrounding material environment are accounted for. In this work, we develop a novel squared-Lorentzian decomposition scheme, which preserves the positive semi-definiteness of the environment spectral matrix. The resulting electronic dynamics is guaranteed to be both accurate and convergent even in the long-time limit. The long-time stability of electronic dynamics simulation is thus greatly improved within the current decomposition scheme. The validity and usefulness of our new approach are exemplified via two prototypical model systems: quasi-one-dimensional atomic chains and two-dimensional bilayer graphene.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Quantum tensor network algorithms for evaluation of spectral functions on quantum computers

We investigate quantum algorithms derived from tensor networks to simulate the static and dynamic properties of quantum many-body systems. Using a sequentially prepared quantum circuit representation of a matrix product state (MPS) that we call a quantum tensor network (QTN), we demonstrate algorithms to prepare ground and excited states on a quantum computer and apply them to molecular nanomagnets (MNMs) as a paradigmatic example. In this setting, we develop two approaches for extracting the spectral correlation functions measured in neutron-scattering experiments: (a) a generalization of the SWAP test for computing wave function overlaps and, (b) a generalization of the notion of matrix product operators to the QTN setting which generates a linear combination of unitaries. The latter method is discussed in detail for translationally invariant spin-half systems, where it is shown to reduce the qubit resource requirements compared with the SWAP method and may be generalized to other systems. We demonstrate the versatility of our approaches by simulating spin-1/2 and spin-3/2 MNMs, with the latter being an experimentally relevant model of a Cr$^{3+}_{8}$ ring. Here, our approach has qubit requirements that are independent of the number of constituents of the many-body system and scale only logarithmically with the bond dimension of the MPS representation, making them appealing for implementation on near-term quantum hardware with mid-circuit measurement and reset.

Neutron scattering↗
DOE OSTI2026

Spectral functions at nonzero temperature

We present a straightforward derivation of the spectral representation of a scalar field at nonzero temperature, assuming that the field is relativistically invariant in vacuum. This form was first derived by Bros and Buchholz.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Relative Source Time Functions, Spectral Ratios, and Near‐Source Spallation in the Source Physics Experiment Phase I Chemical Explosions

The Source Physics Experiment (SPE) Phase I was composed of six chemical explosions at the Nevada National Security Sites (NNSS) between 2011 and 2016. The experiment provided a robust set of dense, local to regional distance observations suitable for characterizing shallow chemical explosions located within the same borehole. We investigate the time-dependent source processes of each chemical explosion using Relative Source Time Function (RSTF) estimation, derived from five linear seismometer profiles located between 100 and 2000 m of the shot location. The RSTF estimate provide a detailed characterization of each chemical explosion's time-history. Subsequent modeling efforts suggest these measurements may be useful for precise characterization of explosion processes and spallation. RSTF estimation allows us to expand our understanding of the SPE Phase I chemical explosion series. Application of these techniques contributes to our understanding of explosion source physics and facilitates future applications to additional seismic source experiments and characterization of explosion phenomenology.

58 GEOSCIENCES↗
DOE OSTI2026

Influence of Markovianity and self-consistency on time-resolved spectral functions of driven quantum systems

We present a systematic comparison of the real-time Dyson expansion (RTDE) with established nonequilibrium Green's function (GF) approaches for simulating driven, interacting quantum systems. Focusing on density matrix dynamics, time-off-diagonal GFs, and time-resolved photoemission spectra, we benchmark RTDE against fully self-consistent Kadanoff-Baym equation (KBE) calculations, the generalized Kadanoff-Baym ansatz, and exact diagonalization for small systems using second-order many-body perturbation theory. Using a driven two-band Hubbard model, we show that mean-field single-particle density matrix trajectories provide a reliable baseline for RTDE across a broad range of interaction strengths and excited-carrier populations. Further, RTDE accurately captures correlation effects in the GFs, including long-lived oscillations and revivals that are strongly suppressed by the overdamping inherent to self-consistent KBE schemes. As a consequence, RTDE resolves rich nonequilibrium spectral structure in time-resolved photoemission, such as interaction- and population-dependent quasiparticle splittings and band gap renormalization, which are largely washed out in self-consistent approaches yet are present in exact solutions. Furthermore, our results demonstrate that RTDE bridges the gap between mean-field propagation and full two-time KBE simulations, retaining favorable linear scaling while capturing essential dynamical correlations relevant for ultrafast spectroscopy.

Electronic structure↗
DOE OSTI2017

Thermal out-of-time-order correlators, KMS relations, and spectral functions

We describe general features of thermal correlation functions in quantum systems, with specific focus on the fluctuation-dissipation type relations implied by the KMS condition. These end up relating correlation functions with different time ordering and thus should naturally be viewed in the larger context of out-of-time-ordered (OTO) observables. In particular, eschewing the standard formulation of KMS relations where thermal periodicity is combined with time-reversal to stay within the purview of Schwinger-Keldysh functional integrals, we show that there is a natural way to phrase them directly in terms of OTO correlators. We use these observations to construct a natural causal basis for thermal n-point functions in terms of fully nested commutators. We provide several general results which can be inferred from cyclic orbits of permutations, and exemplify the abstract results using a quantum oscillator as an explicit example.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗