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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

Microscopic Theory and Simulation of Quantum-Well Intersubband Absorption

We study the linear intersubband absorption spectra of a 15 nm InAs quantum well using the intersubband semiconductor Bloch equations with a three-subband model and a constant dephasing rate. We demonstrate the evolution of intersubband absorption spectral line shape as a function of temperature and electron density. Through a detailed examination of various contributions, such as the phase space filling effects, the Coulomb many-body effects and the non-parabolicity effect, we illuminate the underlying physics that shapes the spectra. Keywords: Intersubband transition, linear absorption, semiconductor heterostructure, InAs quantum well

Li, Jianzhong↗
DOE OSTI2022

Traversable wormhole dynamics on a quantum processor

The holographic principle, theorized to be a property of quantum gravity, postulates that the description of a volume of space can be encoded on a lower-dimensional boundary. The anti-de Sitter (AdS)/conformal field theory correspondence or duality is the principal example of holography. The Sachdev–Ye–Kitaev (SYK) model of N >> 1 Majorana fermions has features suggesting the existence of a gravitational dual in AdS 2 , and is a new realization of holography. Here, we invoke the holographic correspondence of the SYK many-body system and gravity to probe the conjectured ER=EPR relation between entanglement and spacetime geometry through the traversable wormhole mechanism as implemented in the SYK model. A qubit can be used to probe the SYK traversable wormhole dynamics through the corresponding teleportation protocol. This can be realized as a quantum circuit, equivalent to the gravitational picture in the semiclassical limit of an infinite number of qubits. Here we use learning techniques to construct a sparsified SYK model that we experimentally realize with 164 two-qubit gates on a nine-qubit circuit and observe the corresponding traversable wormhole dynamics. Despite its approximate nature, the sparsified SYK model preserves key properties of the traversable wormhole physics: perfect size winding, coupling on either side of the wormhole that is consistent with a negative energy shockwave, a Shapiro time delay, causal time-order of signals emerging from the wormhole, and scrambling and thermalization dynamics. Our experiment was run on the Google Sycamore processor. By interrogating a two-dimensional gravity dual system, our work represents a step towards a program for studying quantum gravity in the laboratory. Future developments will require improved hardware scalability and performance as well as theoretical developments including higher-dimensional quantum gravity duals and other SYK-like models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Geometric origin of the intrinsic transverse spin transport in a canted-antiferromagnet/heavy-metal heterostructure

We theoretically study the conditions under which an intrinsic spin Nernst effect–a transverse spin current induced by an applied temperature gradient–can occur in a canted-antiferromagnet insulator, such as LaFeO 3 and other materials of the same family. The spin Nernst effect may provide a microscopic mechanism for an experimentally observed anomalous thermovoltage in LaFeO 3 /Pt heterostructures, where spin is transferred across the insulator/metal interface when a temperature gradient is applied to LaFeO 3 parallel to the interface. We find that LaFeO 3 exhibits an intrinsic spin Nernst effect when inversion symmetry is broken on the axes parallel to both the applied temperature gradient and the direction of spin transport, which can result in a spin injection across the insulator/metal interface. Furthermore, our paper provides a general derivation of a symmetry-breaking-induced spin Nernst effect, which may open a path to engineering a finite spin Nernst effect in systems where it would otherwise not arise.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Breakdown of the Static Dielectric Screening Approximation of Coulomb Interactions in Atomically Thin Semiconductors

Coulomb interactions in atomically thin materials are remarkably sensitive to variations in the dielectric screening of the environment, which can be used to control exotic quantum many-body phases and engineer exciton potential landscapes. For decades, static or frequency-independent approximations of the dielectric response, where increased dielectric screening is predicted to cause an energy redshift of the exciton resonance, have been sufficient. These approximations were first applied to quantum wells and were more recently extended with initial success to layered transition metal dichalcogenides (TMDs). Here, we use charge-tunable exciton resonances to investigate screening effects in TMD monolayers embedded in materials with low-frequency dielectric constants ranging from 4 to more than 1000, a range of 2 orders of magnitude larger than in previous studies. In contrast to the redshift predicted by static models, we observe a blueshift of the exciton resonance exceeding 30 meV in higher dielectric constant environments. We explain our observations by introducing a dynamical screening model based on a solution to the Bethe-Salpeter equation (BSE). When dynamical effects are strong, we find that the exciton binding energy remains mostly controlled by the low-frequency dielectric response, while the exciton self-energy is dominated by the high-frequency one. Our results supplant the understanding of screening in layered materials and their heterostructures, introduce a knob to tune selected many-body effects, and reshape the framework for detecting and controlling correlated quantum many-body states and designing optoelectronic and quantum devices.

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

Quantum Drude oscillators coupled with Coulomb potential as an efficient model for bonded and non-covalent interactions in atomic dimers

The quantum Drude oscillator (QDO) model has been widely used as an efficient surrogate to describe the electric response properties of matter as well as long-range interactions in molecules and materials. Most commonly, QDOs are coupled within the dipole approximation so that the Hamiltonian can be exactly diagonalized, which forms the basis for the many-body dispersion method [Phys. Rev. Lett. 108, 236402 (2012)]. The dipole coupling is efficient and allows us to study non-covalent many-body effects in systems with thousands of atoms. However, there are two limitations: (i) the need to regularize the interaction at short distances with empirical damping functions and (ii) the lack of multipolar effects in the coupling potential. In this work, we convincingly address both limitations of the dipole-coupled QDO model by presenting a numerically exact solution of the Coulomb-coupled QDO model by means of quantum Monte Carlo methods. We calculate the potential-energy surfaces of homogeneous QDO dimers, analyzing their properties as a function of the three tunable parameters: frequency, reduced mass, and charge. We study the coupled-QDO model behavior at short distances and show how to parameterize this model to enable an effective description of chemical bonds, such as the covalent bond in the H2 molecule.

Chemistry↗
DOE OSTI2022

Quantum Many-Body Scars: A Quasiparticle Perspective

Weakly interacting quasiparticles play a central role in the low-energy description of many phases of quantum matter. At higher energies, however, quasiparticles cease to be well defined in generic many-body systems owing to a proliferation of decay channels. In this review, we discuss the phenomenon of quantum many-body scars, which can give rise to certain species of stable quasiparticles throughout the energy spectrum. This goes along with a set of unusual nonequilibrium phenomena including many-body revivals and nonthermal stationary states. We provide a pedagogical exposition of this physics via a simple yet comprehensive example, that of a spin-1 XY model. We place our discussion in the broader context of symmetry-based constructions of many-body scar states, projector embeddings, and Hilbert space fragmentation. We conclude with a summary of experimental progress and theoretical puzzles.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Role of Matter Interactions in Superradiant Phenomena

The superradiant phenomenon, usually described by the Dicke model, is a hallmark of strong light-matter interaction. Here, we explore how matter-matter interactions influence this phenomenon by performing ground-state simulations of Dicke-like models with both isotropic and anisotropic interactions. We find that Ising-type interactions produce two qualitatively distinct phase boundaries, one of which gives rise to an antiferromagnetic-normal phase connected to the superradiant regime via a first-order phase transition. Under anisotropic couplings, we uncover a strongly correlated phase where in-plane spin order coexists with superradiance, exhibiting sublinear scaling of the photon occupation per site and power-law decay of spin correlations. Furthermore, superradiance is strengthened by tuning either isotropic or anisotropic interactions, highlighting the role of intrinsic many-body correlations in shaping light-matter quantum phases.

Dicke model↗
DOE OSTI2023

Enhanced superconductivity by near-neighbor attraction in the doped extended Hubbard model

A recent experiment has unveiled an anomalously strong electron-electron attraction in the one-dimensional copper-oxide chain Ba 2–x Sr x CuO 3+δ . While the effect of the near-neighbor electron attraction V in the one-dimensional extended Hubbard chain has been examined recently, its effect in the Hubbard model beyond the one-dimensional chain remains unclear. Here, in this work, we report a density matrix renormalization group study of the extended Hubbard model on long four-leg cylinders on the square lattice. We find that the near-neighbor electron attraction V can notably enhance the long-distance superconducting correlations while simultaneously suppressing the charge-density-wave (CDW) correlations. Specifically, for a modestly strong electron attraction, the superconducting correlations become dominant over the CDW correlations with a Luttinger exponent K sc ~1 and strong divergent superconducting susceptibility. Our results provide a promising way to realize long-range superconductivity in the doped Hubbard model. The relevance of our numerical results to cuprate materials is also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Pair Density Wave Order from Electron Repulsion

A pair density wave (PDW) is a superconductor whose order parameter is a periodic function of space, without an accompanying spatially uniform component. Since PDWs are not the outcome of a weak-coupling instability of a Fermi liquid, a generic pairing mechanism for PDW order has remained elusive. Here, we describe and solve models having robust PDW phases. To access the intermediate coupling limit, we invoke large-$N$ limits of Fermi liquids with repulsive BCS interactions that admit saddle point solutions. We show that the requirements for long-range PDW order are that the repulsive BCS couplings must be nonmonotonic in space and that their strength must exceed a threshold value. We obtain a phase diagram with both finite temperature transitions to PDW order and a $T = 0$ quantum critical point, where non-Fermi liquid behavior occurs.

2-dimensional systems↗
DOE OSTI2025

Static Subspace Approximation for Random Phase Approximation Correlation Energies: Applications to Materials for Catalysis and Electrochemistry

Modeling complex materials using high-fidelity, ab initio methods at low cost is a fundamental goal for quantum chemical software packages. The GW approximation and random phase approximation (RPA) provide a unified description of both electronic structure and total energies using the same physics in a many-body perturbative approach that can be more accurate than generalized-gradient density functional theory (DFT) methods. However, GW/RPA implementations have historically been limited to either specific materials classes or application toward small chemical systems. Here, the static subspace approximation allows for reduced cost full-frequency GW/RPA calculations and has previously been benchmarked thoroughly for GW calculations. Here, we describe our approach to including partial occupations of electronic orbitals in full-frequency GW and RPA calculations for the study of electrocatalysts. We benchmarked RPA total energy calculations using the subspace approximation across a diverse test suite of materials for a variety of computational parameters. The benchmarking quantifies the impact of different extrapolation procedures for representing the static polarizability at infinite screened cutoff, and shows that using screened cutoffs above 20-25 Ryd result in diminishing accuracy returns for predicting RPA total energies. Additionally, for moderately sized electrocatalytic models, 2-3 times fewer computational resources are used to compute RPA total energies by representing the static polarizability with 20-30% of the static subspace basis, with an error of approximately 0.01 eV or better in RPA adsorption energy calculations. Finally, we show that for these electrochemical models RPA can shift DFT adsorption energy shifts by up to 0.5 eV and that GW can frequently shift DFT eigenvalues of surface and adsorbate states by approximately 0.5-1 eV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Reaction-diffusive dynamics of number-conserving dissipative quantum state preparation

The use of dissipation for the controlled creation of nontrivial quantum many-body correlated states is of much fundamental and practical interest. What is the result of imposing number conservation, which, in closed system, gives rise to diffusive spreading? For this work, we investigate this question for a paradigmatic model of a two-band system, with dissipative dynamics aiming to empty one band and to populate the other, which had been introduced before for the dissipative stabilization of topological states. Going beyond the mean-field treatment of the dissipative dynamics, we demonstrate the emergence of a diffusive regime for the particle and hole density modes at intermediate length- and timescales, which, interestingly, can only be excited in nonlinear response to external fields. We also identify processes that limit the diffusive behavior of this mode at the longest length- and timescales. Strikingly, we find that these processes lead to a reaction-diffusion dynamics governed by the Fisher-Kolmogorov-Petrovsky-Piskunov equation, making the designed dark state unstable towards a state with a finite particle and hole density.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Full Counting Statistics of Charge in Chaotic Many-Body Quantum Systems

We investigate the full counting statistics of charge transport in U(1)-symmetric random unitary circuits. We consider an initial mixed state prepared with a chemical potential imbalance between the left and right halves of the system and study the fluctuations of the charge transferred across the central bond in typical circuits. Using an effective replica statistical mechanics model and a mapping onto an emergent classical stochastic process valid at large on-site Hilbert space dimension, we show that charge transfer fluctuations approach those of the symmetric exclusion process at long times, with subleading t –1/2 quantum corrections. Here, we discuss our results in the context of fluctuating hydrodynamics and macroscopic fluctuation theory of classical nonequilibrium systems and check our predictions against direct matrix-product state calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Preparing quantum many-body scar states on quantum computers

Quantum many-body scar states are highly excited eigenstates of many-body systems that exhibit atypical entanglement and correlation properties relative to typical eigenstates at the same energy density. Scar states also give rise to infinitely long-lived coherent dynamics when the system is prepared in a special initial state having finite overlap with them. Many models with exact scar states have been constructed, but the fate of scarred eigenstates and dynamics when these models are perturbed is difficult to study with classical computational techniques. In this work, we propose state preparation protocols that enable the use of quantum computers to study this question. We present protocols both for individual scar states in a particular model, as well as superpositions of them that give rise to coherent dynamics. For superpositions of scar states, we present both a system-size-linear depth unitary and a finite-depth nonunitary state preparation protocol, the latter of which uses measurement and postselection to reduce the circuit depth. For individual scarred eigenstates, we formulate an exact state preparation approach based on matrix product states that yields quasipolynomial-depth circuits, as well as a variational approach with a polynomial-depth ansatz circuit. We also provide proof of principle state-preparation demonstrations on superconducting quantum hardware.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Improved machine learning algorithm for predicting ground state properties

Finding the ground state of a quantum many-body system is a fundamental problem in quantum physics. In this work, we give a classical machine learning (ML) algorithm for predicting ground state properties with an inductive bias encoding geometric locality. The proposed ML model can efficiently predict ground state properties of an n-qubit gapped local Hamiltonian after learning from only $\mathcal{O}$(log(n)) data about other Hamiltonians in the same quantum phase of matter. This improves substantially upon previous results that require $\mathcal{O}$(n c ) data for a large constant c. Furthermore, the training and prediction time of the proposed ML model scale as $\mathcal{O}$(n log n) in the number of qubits n. Numerical experiments on physical systems with up to 45 qubits confirm the favorable scaling in predicting ground state properties using a small training dataset.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1998

Modeling and Simulation of Semiconductor Quantum Well Structures and Lasers

In this talk I will cover two aspects of modeling and simulation efforts at NASA Ames Research Center. In the quantum well structure simulation, we typically start from the quantum mechanical calculation of the quantum well structures for the confined/and unconfined eigen states and functions. A bandstructure calculation of the k*p type is then performed for the confined valence states. This information is then used to computer the optical gain and refractive index of the quantum well structures by solving the linearized multiband semiconductor Bloch equations with the many-body interactions included. In our laser simulation, we typically solve the envelope equations for the laser field in space-time domain, coupled with a reduced set of material equations using the microscopic calculation of the first step. Finally I will show some examples of both aspects of simulation and modeling.

Ning, Cun-Zheng↗
DOE OSTI2020

Many-body factorization and position–momentum equivalence of nuclear short-range correlations

While mean-field approximations, such as the nuclear shell model, provide a good description of many bulk nuclear properties, they fail to capture the important effects of nucleon–nucleon correlations such as the short-distance and high-momentum components of the nuclear many-body wave function1. Here, we study these components using the effective pair-based generalized contact formalism and ab initio quantum Monte Carlo calculations of nuclei from deuteron to 40 Ca. We observe a universal factorization of the many-body nuclear wave function at short distance into a strongly interacting pair and a weakly interacting residual system. The residual system distribution is consistent with that of an uncorrelated system, showing that short-distance correlation effects are predominantly embedded in two-body correlations. Spin- and isospin-dependent ‘nuclear contact terms’ are extracted in both coordinate and momentum space for different realistic nuclear potentials. The contact coefficient ratio between two different nuclei shows very little dependence on the nuclear interaction model. These findings thus allow extending the application of mean-field approximations to short-range correlated pair formation by showing that the relative abundance of short-range pairs in the nucleus is a long-range (that is, mean field) quantity that is insensitive to the short-distance nature of the nuclear force.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Higher symmetry breaking and nonreciprocity in a driven-dissipative Dicke model

Higher symmetries in interacting many-body systems often give rise to new phases and unexpected dynamical behavior. Here, we theoretically investigate a variant of the Dicke model with higher-order discrete symmetry, resulting from complex-valued coupling coefficients between quantum emitters and a bosonic mode. We propose a driven-dissipative realization of this model focusing on optomechanical response of a driven atom tweezer array comprised of 𝑛 subensembles and placed within an optical cavity, with the phase of the driving field advancing stepwise between subensembles. Examining stationary points and their dynamical stability, we identify a phase diagram for 𝑛≥3 with three distinctive features: a ℤ 𝑛 (ℤ 2⁢𝑛 ) symmetry-breaking superradiant phase for even (odd) 𝑛, a normal unbroken-symmetry phase that is dynamically unstable due to nonreciprocal forces between emitters, and a first-order phase transition separating these phases. This 𝑛-phase Dicke model may be equivalently realized in a variety of optomechanical or optomagnonic settings, where it can serve as a test bed for studying high-order symmetry breaking and nonreciprocal interactions in open systems.

Non-reciprocal propagation↗