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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 OSTI2026

NOCI-F Electronic Couplings in Assemblies of Indolonaphthyridine Molecules: From Dimers to the Full Stack

Key electronic processes related to molecular excitonic states of finite stacks of indolonaphthyridine molecules are analyzed via the non-orthogonal configuration interaction with fragments (NOCI-F) method. Indolonaphthyridine is an organic chromophore that can undergo several electronic photoexcitation-related intermolecular processes, such as exciton and electron transfer. The structures studied here are noncrystalline arrangements built as either ordered stacks of indolonaphthyridine or stacks extracted from molecular dynamics simulations including thermal disorder. Taking dimers or trimers from either model, we performed CASSCF and NOCI-F calculations to quantify the intermolecular electronic couplings governing singlet fission, excited singlet and triplet diffusion, and hole and electron diffusion processes. Also, comparing the results for the different models, we studied the effect of structural disorder and distortion on these couplings. Finally, we present a newly developed, advanced postanalysis tool. It takes the NOCI-F data as input to carry out a multifragment full Hamiltonian procedure that involves the complete stack, providing physical information not available from the dimer/trimer models, hence giving access to additional insight into the material’s properties.

coupling reactions↗
DOE OSTI2023

Ab initio calculation of muon capture on 24 Mg

In this work we study ordinary muon capture (OMC) on 24 Mg from a first-principles perspective. Starting from a particular two- and three-nucleon interaction derived from chiral effective field theory, we use the valence-space in-medium similarity renormalization group (VS-IMSRG) framework to construct effective Hamiltonians and muon-capture operators, which nonperturbatively account for many-body physics outside the valence space. Here, the obtained nuclear matrix elements are compared against those from the phenomenological shell model. The impact of including the correlations from the nuclear shell model (NSM) as well as including the induced twobody part is studied in detail. Furthermore, the effects of realistic bound-muon wave function on the operators is studied. Finally, predictions for capture rates to the lowest excited states in 24 Na are given and compared with available data. It is found that the spectroscopic properties of 24 Mg and its OMC daughter 24 Na are fairly well described by both the NSM and VS-IMSRG, and that the effect of the hadronic two-body currents significantly reduces the OMC rates. Both models have some difficulties in matching the measured OMC rates, especially for the 2 + final states. This calls for further studies in other light nuclei with available OMC data.

20 ≤ A ≤ 38↗
DOE OSTI2025

Correlation effects in magic-angle twisted bilayer graphene: An auxiliary-field quantum Monte Carlo study

Magic-angle twisted bilayer graphene (MATBG) presents a fascinating platform for investigating the effects of electron interactions in topological flat bands. The Bistritzer-MacDonald (BM) model provides a simplified quantitative description of the flat bands. Introducing long-range Coulomb interactions leads to an interacting BM (IBM) Hamiltonian, a momentum-space continuum description which offers a very natural starting point for many-body studies of MATBG. Accurate and reliable many-body computations in the IBM model are challenging, however, and have been limited mostly to special fillings or smaller lattice sizes. We employ a state-of-the-art auxiliary-field quantum Monte Carlo (AFQMC) method to study the IBM model, which constrains the sign problem to enable accurate treatment of large system sizes. We determine ground-state properties and quantify errors compared to mean-field theory calculations. Our calculations identify correlated metal states and their competition with the insulating Kramers intervalley-coherent state at both half-filling and charge neutrality. Additionally, we investigate one- and three-quarter fillings, and examine the effect of many-body corrections beyond single Slater determinant solutions. We discuss the effect that details of the IBM Hamiltonian have on the results, including different forms of double-counting corrections, and the need to establish and precisely specify many-body Hamiltonians to allow more direct and quantitative comparisons with experiments in MATBG. Published by the American Physical Society 2025

Xiao, Zhi-Yu (ORCID:0000000219531579)↗
DOE OSTI2022

Trotter Errors from Dynamical Structural Instabilities of Floquet Maps in Quantum Simulation

We study the behavior of errors in the quantum simulation of spin systems with long-range multibody interactions resulting from the Trotter-Suzuki decomposition of the time-evolution operator. We identify a regime where the Floquet operator underlying the Trotter decomposition undergoes sharp changes even for small variations in the simulation step size. This results in a time evolution operator that is very different from the dynamics generated by the targeted Hamiltonian, which leads to a proliferation of errors in the quantum simulation. These regions of sharp change in the Floquet operator, referred to as structural instability regions, appear typically at intermediate Trotter step sizes and in the weakly interacting regime, and are thus complementary to recently revealed quantum chaotic regimes of the Trotterized evolution [L. M. Sieberer et al. npj Quantum Inf. 5, 78 (2019); M. Heyl, P. Hauke, and P. Zoller, Sci. Adv. 5, eaau8342 (2019)]. We characterize these structural instability regimes in p-spin models, transverse-field Ising models with all-to-all p-body interactions, and analytically predict their occurrence based on unitary perturbation theory. We further show that the effective Hamiltonian associated with the Trotter decomposition of the unitary time-evolution operator, when the Trotter step size is chosen to be in the structural instability region, is very different from the target Hamiltonian, which explains the large errors that can occur in the simulation in the regions of instability. These results have implications for the reliability of near-term gate-based quantum simulators, and reveal an important interplay between errors and the physical properties of the system being simulated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Coulomb Interaction-Driven Entanglement of Electrons on Helium

The generation and evolution of entanglement in many-body systems is an active area of research that spans multiple fields, from quantum information science to the simulation of quantum many-body systems encountered in condensed matter, subatomic physics, and quantum chemistry. Motivated by recent experiments exploring quantum information processing systems with electrons trapped above the surface of cryogenic noble gas substrates, we theoretically investigate the generation of entanglement between two electrons via their unscreened Coulomb interaction. The model system consists of two electrons confined in separate electrostatic traps that establish microwave-frequency quantized states of their motion. We compute the motional energy spectra of the electrons, as well as their entanglement, by diagonalizing the model Hamiltonian with respect to a single-particle Hartree product basis. We also compare our results with the predictions of an effective Hamiltonian. The computational procedure outlined here can be employed for device design and guidance of experimental implementations. In particular, the theoretical tools developed here can be used for fine-tuning and optimization of control parameters in future experiments with electrons trapped above the surface of superfluid helium or solid neon. Published by the American Physical Society 2024

Physics↗
DOE OSTI2024

Giant spin transport anisotropy in magnetic topological insulators

Here, we report on exceptionally long spin transport and giant spin lifetime anisotropy in the gapped surface states of three-dimensional (3D) magnetic topological insulators (MTIs). We examine the properties of these states using the three-dimensional Fu-Kane-Mele Hamiltonian model in the presence of a magnetic exchange field. The corresponding spin textures of surface states, which are well reproduced by an effective two-band model, hint at a considerable enhancement of the lifetime of out-of-plane spins compared to in-plane spins. This is confirmed by large-scale spin transport simulations for 3D MTIs with disorder. The energy dependence of the spin lifetime anisotropy arises directly from the nontrivial spin texture of the surface states, and is correlated with the onset of the quantum anomalous Hall phase. Our findings suggest different spin filtering capabilities of the gapped surface MTI states, which could be explored by nonlocal spin valve measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

DFT-based insight into finite-temperature properties of ferroelectric perovskites with lone-pair: the case of CsGeX 3 (X = Cl, Br, I)

Ferroelectrics remain in the focus of scientific attention for decades owing to their fundamental and practical appeal. Recently, ferroelectricity has been demonstrated in semiconducting halide perovskites (Zhang et al 2022 Sci. Adv. 8 eabj5881), offering both a rare combination of ferroelectricity and semiconductivity in the same material and a possible alternative to the prevailing perovskite oxide ferroelectrics. We propose a route to simulating such materials at finite temperatures capable of reproducing key experimental and first-principle data, such as Curie temperature, phase transition sequence, spontaneous polarization, and soft mode frequencies. The key methodological finding is the superior performance of hybrid exchange correlation functionals in parametrization of effective Hamiltonians for ferroelectrics with lone pair. The parametrization for effective Hamiltonians for CsGeX 3 (X = Cl, Br, I) is reported. The application of methodology to study polarization reversal in CsGeX 3 allows for the development of a ‘minimalistic’ model for polarization reversal in ferroelectrics that provides an insight into the mechanisms of polarization reversal and its key features, such as the relationship between the coercive field, temperature, and AC field frequency. Importantly, the model reveals the origin of the well-known and ever-puzzling overestimation of coercive fields in computations. Furthermore, we report a variety of finite-temperature properties of CsGeX 3 ferroelectrics, such as dielectric susceptibility, pyroelectric coefficients, and energy storage density, which reveal that these halide perovskites possess properties comparable to their oxide counterparts. Here, we believe that our work provides significant methodological advancements, deepens fundamental understanding of ferroelectrics, and reveals the potential of halide perovskite ferroelectrics.

effective Hamiltonian↗
DOE OSTI2021

Bound state dynamics in the long-range spin- 1 2 XXZ model

Experimental platforms based on trapped ions, cold molecules, and Rydberg atoms have made possible the investigation of highly nonlocal spin-1 / 2 Hamiltonians with long-range couplings. Here, we study the effects of such nonlocal couplings in the long-range spin-1 / 2 XXZ Heisenberg Hamiltonian. Here, we calculate explicitly the two-spin energy spectrum, which describes all possible energetic configurations of two spins pointing in a specific direction embedded in a background of spins with opposite orientation. For fast decay of the spin-spin couplings, we find that the two-spin energy spectrum is characterized by well-defined discrete values, corresponding to bound states, separated by a set of continuum states describing the scattering region. In the deep long-range regime instead, the bound states disappear as they get incorporated by the scattering region. The presence of two-spin bound states results to be crucial to determine both two- and many-spin dynamics. On one hand, radically different two-spin spreadings can be observed by tuning the decay of the spin couplings. On the other hand, two-spin bound states enable the dynamical stabilization of effective antiferromagnetic states in the presence of ferromagnetic couplings. Finally, we propose a novel scheme based on a trapped-ion quantum simulator to experimentally realize the long-range XXZ model and to study its out-of-equilibrium properties.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Magnetothermal properties of Tm x Dy 1- x Al 2 ( x = 0.25, 0.50 and 0.75)

Here, we describe magnetic, thermal, and magnetocaloric properties of rare earth intermetallic compounds Tm x Dy 1-x Al 2 with 0.25, 0.5 and 0.75. Using model Hamiltonian we consider contributions of the crystalline electric field anisotropy in both Tm and Dy magnetic sublattices, disorder in exchange interactions among Tm-Tm, Dy-Dy and Tm-Dy magnetic ions, and the Zeeman effect. Employing earlier reported and new experimental measurements, we first determine a single free variable – the intersublattice magnetic exchange parameter – to properly model the temperature and magnetic field dependencies of heat capacity and magnetization, and then use the modeling results to explain the emergence of an anomalous spin reorientation transition and its influence on the magnetocaloric effect in the title compounds. Theoretical results agree with experimental data reasonably well.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Nitrogen Vacancy Centers in Diamond for Stress Sensing Applications: Theory and Experiments

Sensing of stress under high elevated environmental conditions with high resolution has critical importance for range of applications including earth’s subsurface scanning and geological CO2 storage monitoring. Using first principles density functional theory (DFT) approach combined with the theoretical modelling of low energy Hamiltonian, here we investigate a novel approach to detect unprecedented level of pressure by taking advantage of solid-state electron’s spin of Nitrogen vacancy (NV) centers in nanodiamond. We computationally explore the effect of strain on the defect band edges and band gaps by varying the lattice parameters of diamond supercell hosting a single NV center. A low energy Hamiltonian is developed that includes effect of stress on the energy level of ±1 spin manifold at the ground state. By quantifying the energy level shift and split, we predict the pressure sensing of up to 0.3 MPa/√Hz. We show superiority of the quantum sensing over traditional optical sensing techniques by discussing our results from DFT and theoretical modelling for the frequency shift per unit pressure. The proposed quantum stress sensing could be useful to measure earth’s subsurface vibrations. Our results open avenues for development of sensing technology with a high sensitivity and resolution under extreme pressure conditions that potentially has a wider applicability than existing pressure sensing technologies.

Paudel, Hari P.↗
DOE OSTI2020

Hybridization effect on the x-ray absorption spectra for actinide materials: Application to PuB 4

Studying the local moment and 5 f -electron occupations sheds insight into the electronic behavior in actinide materials. X-ray absorption spectroscopy (XAS) has been a powerful tool to reveal the valence electronic structure when assisted with theoretical calculations. However, the analysis currently taken in the community on the branching ratio of the XAS spectra generally does not account for the hybridization effects between local f orbitals and conduction states. In this paper, we discuss an approach which employs the density functional theory plus Gutzwiller rotationally invariant slave boson method to obtain a local Hamiltonian for the single-impurity Anderson model, and calculates the XAS spectra by the exact diagonalization (ED) method. A customized numerical routine was implemented for the ED XAS part of the calculation. By applying this technique to the recently discovered 5 f -electron topological Kondo insulator Pu B 4 , we determined the signature of 5 f -electronic correlation effects in the theoretical x-ray spectra. Furthermore, we found that the Pu 5 f - 6 d hybridization effect provides an extra channel to mix the j = 5 / 2 and 7 / 2 orbitals in the 5 f valence. As a consequence, the resulting electron occupation number and spin-orbit coupling strength deviate from the intermediate-coupling regime.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Accidental persistent spin textures in the proustite mineral family

Persistent spin textures (PSTs) in momentum space have the potential to enable spintronic devices which are currently limited by spin lifetimes in nonmagnetic spin-orbit coupled materials. We perform a first-principles study on the proustite mineral family, Ag 3 ⁢B⁢Q 3 (B = As, Sb; Q = S, Se), and show these chalcogenides exhibit nonsymmetry-protected PSTs, which we refer to as symmetry-assisted PSTs. Chemical substitution can be used to tune the PST quality and properties, e.g., spin lifetime, and we find that a Rashba anisotropy criterion correlates with the PST area and spin lifetime for two of the three proustites examined. Last, we show that a first-order effective SOC Hamiltonian, often used in two-dimensional systems, is insufficient to describe the PST state in all proustites, suggesting that higher order models are necessary to fully describe PSTs in bulk three-dimensional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Development of a reduced model for energetic particle transport by sawteeth in tokamaks

We report that the sawtooth instability is known for inducing transport and loss of energetic particles (EPs), and for generating seed magnetic islands that can trigger tearing modes. Both effects degrade the overall plasma performance. Several theories and numerical models have been previously developed to quantify the expected EP transport caused by sawteeth, with various degrees of sophistication to differentiate the response of EPs at different energies and on different orbits (e.g. passing vs. trapped), although the analysis is frequently limited to a single time slice during a tokamak discharge. This work describes the development and initial benchmark of a framework that enables a reduced model for EP transport by sawteeth retaining the full EP phase-space information. The model, implemented in the ORBIT hamiltonian particle-following code, can be used either as a standalone post-processor taking input data from codes such as TRANSP, or as a pre-processor to compute transport coefficients that can be fed back to TRANSP for time-dependent simulations including the effects of sawteeth on EPs. The advantage of the latter approach is that the evolution of the EP distribution can be simulated quantitatively for sawtoothing discharges, thus enabling a more accurate modeling of sources, sinks and overall transport properties of EP and thermal plasma species for comprehensive physics studies that require detailed information of the fast-ion distribution function and its evolution over time.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Effective Model for Fractional Topological Corner Modes in Quasicrystals

High-order topological insulators (HOTIs), as generalized from topological crystalline insulators, are characterized with lower-dimensional metallic boundary states protected by spatial symmetries of a crystal, whose theoretical framework based on band inversion at special k points cannot be readily extended to quasicrystals because quasicrystals contain rotational symmetries that are not compatible with crystals, and momentum is no longer a good quantum number. In this work, we develop a low-energy effective model underlying HOTI states in 2D quasicrystals for all possible rotational symmetries. By implementing a novel Fourier transform developed recently for quasicrystals and approximating the long-wavelength behavior by their large-scale average, we construct an effective k · p Hamiltonian to capture the band inversion at the center of a pseudo-Brillouin zone. We show that an in-plane Zeeman field can induce mass kinks at the intersection of adjacent edges of a 2D quasicrystal topological insulators and generate corner modes (CMs) with fractional charge, protected by rotational symmetries. Our model predictions are confirmed by numerical tight-binding calculations. Furthermore, when the quasicrystal is proximitized by an s-wave superconductor, Majorana CMs can also be created by tuning the field strength and chemical potential. Our work affords a generic approach to studying the low-energy physics of quasicrystals, in association with topological excitations and fractional statistics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Quantum algorithms for open lattice field theory

Certain aspects of some unitary quantum systems are well described by evolution via a non-Hermitian effective Hamiltonian, as in the Wigner-Weisskopf theory for spontaneous decay. Conversely, any non-Hermitian Hamiltonian evolution can be accommodated in a corresponding unitary system + environment model via a generalization of Wigner-Weisskopf theory. This demonstrates the physical relevance of novel features such as exceptional points in quantum dynamics, and opens up avenues for studying many-body systems in the complex plane of coupling constants. In the case of lattice field theory, sparsity lends these channels the promise of efficient simulation on standardized quantum hardware. We thus consider quantum operations that correspond to Suzuki-Lie-Trotter approximation of lattice field theories undergoing nonunitary time evolution, with potential applicability to studies of spin or gauge models at finite chemical potential, with topological terms, to quantum phase transitions—a range of models with sign problems. We develop non-Hermitian quantum circuits and explore their promise on a benchmark, the quantum one-dimensional Ising model with complex longitudinal magnetic field, showing that observables can probe the Lee-Yang edge singularity. The development of attractors past critical points in the space of complex couplings indicates a potential for study on near-term noisy hardware.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Light-front wavefunctions of mesons by design

Abstract We develop a mechanism to build the light-front wavefunctions (LFWFs) of meson bound states on a small-sized basis function representation. Unlike in a standard Hamiltonian formalism, the Hamiltonian in this method is implicit, and the information of the system is carried directly by the functional form and adjustable parameters of the LFWFs. In this work, we model the LFWFs for four charmonium states, $$\eta _c$$ η c , $$J/\psi $$ J / ψ , $$\psi '$$ ψ ′ , and $$\psi (3770)$$ ψ ( 3770 ) as superpositions of orthonormal basis functions. We choose the basis functions as eigenfunctions of an effective Hamiltonian, which has a longitudinal confining potential in addition to the transverse confining potential from light-front holographic QCD. We determine the basis function parameters and superposition coefficients by employing both guidance from the nonrelativistic description of the meson states and the experimental measurements of the meson decay widths. With the obtained wavefunctions, we study the features of those meson states, including charge radii and parton distribution functions. We use the $$J/\psi $$ J / ψ LFWF to calculate the meson production in diffractive deep inelastic scattering and ultra-peripheral heavy-ion collisions, and the $$\eta _c$$ η c LFWF to calculate its diphoton transition form factor. Both results show good agreement with experiments. The obtained LFWFs have simple-functional forms and can be readily used to predict additional experimental observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Effect of environmental screening and strain on optoelectronic properties of two-dimensional quantum defects

Point defects in hexagonal boron nitride (hBN) are promising candidates as single-photon emitters (SPEs) in nanophotonics and quantum information applications. The precise control of SPEs requires in-depth understanding of their optoelectronic properties. However, how the surrounding environment of host materials, including the number of layers, substrates, and strain, influences SPEs has not been fully understood. Here, in this work, we study the dielectric screening effect due to the number of layers and substrates, and the strain effect on the optical properties of carbon dimer and nitrogen vacancy defects in hBN from first-principles many-body perturbation theory. We report that environmental screening causes a lowering of the quasiparticle gap and exciton binding energy, leading to nearly constant optical excitation energy and exciton radiative lifetime. We explain the results with an analytical model starting from the Bethe–Salpeter equation Hamiltonian with Wannier basis. We also show that optical properties of quantum defects are largely tunable by strain with highly anisotropic response, in good agreement with experimental measurements. Our work clarifies the effect of environmental screening and strain on optoelectronic properties of quantum defects in two-dimensional insulators, facilitating future applications of SPEs and spin qubits in low-dimensional systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Dynamical Enhancement of Symmetries in Many-Body Systems

We construct a dynamical decoupling protocol for accurately generating local and global symmetries in general many-body systems. Multiple commuting and noncommuting symmetries can be created by means of a self-similar-in-time ("polyfractal") drive. The result is an effective Floquet Hamiltonian that remains local and avoids heating over exponentially long times. This approach can be used to realize a wide variety of quantum models, and nonequilibrium quantum phases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗