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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Dynamical defects in a two-dimensional Wigner crystal: Self-doping and kinetic magnetism

We study the quantum dynamics of interstitials and vacancies in a two-dimensional Wigner crystal (WC) using a semi-classical instanton method that is asymptotically exact at low density, i.e., in the r s → ∞ limit. Here, the dynamics of these point defects mediates magnetism with much higher energy scales than the exchange energies of the pure WC. Via exact diagonalization of the derived effective Hamiltonians in the single-defect sectors, we find the dynamical corrections to the defect energies. The resulting expression for the interstitial (vacancy) energy extrapolates to 0 at r s = r mit ≈ 70 (r s ≈ 30), suggestive of a self-doping instability to a partially melted WC for some range of r s below r mit . We thus propose a “metallic electron crystal” phase of the two-dimensional electron gas at intermediate densities between a low density insulating WC and a high density Fermi fluid.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Normal stability of slow manifolds in nearly periodic Hamiltonian systems

Kruskal [J. Math. Phys. 3, 806 (1962)] showed that each nearly periodic dynamical system admits a formal U(1) symmetry, generated by the so-called roto-rate. We prove that such systems also admit nearly invariant manifolds of each order, near which rapid oscillations are suppressed. We study the nonlinear normal stability of these slow manifolds for nearly periodic Hamiltonian systems on barely symplectic manifolds—manifolds equipped with closed, non-degenerate 2-forms that may be degenerate to leading order. In particular, we establish a sufficient condition for long-term normal stability based on second derivatives of the well-known adiabatic invariant. We use these results to investigate the problem of embedding guiding center dynamics of a magnetized charged particle as a slow manifold in a nearly periodic system. Here, we prove that one previous embedding and two new embeddings enjoy long-term normal stability and thereby strengthen the theoretical justification for these models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

A canonical Hamiltonian for open quantum systems

Abstract If an open quantum system is initially uncorrelated from its environment, then its dynamics can be written in terms of a Lindblad-form master equation. The master equation is divided into a unitary piece, represented by an effective Hamiltonian, and a dissipative piece, represented by a hermiticity-preserving superoperator; however, the division of open system dynamics into unitary and dissipative pieces is non-unique. For finite-dimensional quantum systems, we resolve this non-uniqueness by specifying a norm on the space of dissipative superoperators and defining the canonical Hamiltonian to be the one whose dissipator is minimal. We show that the canonical Hamiltonian thus defined is equivalent to the Hamiltonian initially defined by Lindblad, and that it is uniquely specified by requiring the dissipator’s jump operators to be traceless, extending a uniqueness result known previously in the special case of Markovian master equations. For a system weakly coupled to its environment, we give a recursive formula for computing the canonical effective Hamiltonian to arbitrary orders in perturbation theory, which we can think of as a perturbative scheme for renormalizing the system’s bare Hamiltonian.

Physics↗
DOE OSTI2020

Hamiltonian formulations for perturbed dissipationless plasma equations

The Hamiltonian formulations for the perturbed Vlasov–Maxwell equations and the perturbed ideal magnetohydrodynamics (MHD) equations are expressed in terms of the perturbation derivative ∂ F / ∂ ϵ ≡ [ F , S ] of an arbitrary functional F [ ψ ] of the Vlasov–Maxwell fields ψ = ( f , E , B ) or the ideal MHD fields ψ = ( ρ , u , s , B ) , which are assumed to depend continuously on the (dimensionless) perturbation parameter ϵ . In this study, [ , ] denotes the functional Poisson bracket for each set of plasma equations and the perturbation action functional S is said to generate dynamically accessible perturbations of the plasma fields. The new Hamiltonian perturbation formulation introduces a framework for functional perturbation methods in plasma physics and highlights the crucial roles played by polarization and magnetization in Vlasov–Maxwell and ideal MHD perturbation theories. One application considered in this paper is a formulation of plasma stability that guarantees dynamical accessibility and leads to a natural generalization to higher-order perturbation theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Nonlinear dynamics and quantum chaos of a family of kicked p -spin models

Herein we introduce kicked p-spin models describing a family of transverse Ising-like models for an ensemble of spin-1/2 particles with all-to-all p-body interaction terms occurring periodically in time as delta-kicks. This is the natural generalization of the well-studied quantum kicked top (p = 2) [Haake, Kus', and Scharf, Z. Phys. B 65, 381 (1987)]. We fully characterize the classical nonlinear dynamics of these models, including the transition to global Hamiltonian chaos. The classical analysis allows us to build a classification for this family of models, distinguishing between p = 2 and p > 2, and between models with odd and even p's. Quantum chaos in these models is characterized in both kinematic and dynamic signatures. For the latter, we show numerically that the growth rate of the out-of-time-order correlator is dictated by the classical Lyapunov exponent. Finally, we argue that the classification of these models constructed in the classical system applies to the quantum system as well.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Constant-depth circuits for dynamic simulations of materials on quantum computers

Abstract Dynamic simulation of materials is a promising application for near-term quantum computers. Current algorithms for Hamiltonian simulation, however, produce circuits that grow in depth with increasing simulation time, limiting feasible simulations to short-time dynamics. Here, we present a method for generating circuits that are constant in depth with increasing simulation time for a specific subset of one-dimensional (1D) materials Hamiltonians, thereby enabling simulations out to arbitrarily long times. Furthermore, by removing the effective limit on the number of feasibly simulatable time-steps, the constant-depth circuits enable Trotter error to be made negligibly small by allowing simulations to be broken into arbitrarily many time-steps. For an N -spin system, the constant-depth circuit contains only $\mathcal {O}(N^{2})$ O ( N 2 ) CNOT gates. Such compact circuits enable us to successfully execute long-time dynamic simulation of ubiquitous models, such as the transverse field Ising and XY models, on current quantum hardware for systems of up to 5 qubits without the need for complex error mitigation techniques. Aside from enabling long-time dynamic simulations with minimal Trotter error for a specific subset of 1D Hamiltonians, our constant-depth circuits can advance materials simulations on quantum computers more broadly in a number of indirect ways.

Materials simulation↗
DOE OSTI2023

Effective dissipation rate in a Liouvillian-graph picture of high-temperature quantum hydrodynamics

At high temperature, generic strongly interacting spin systems are expected to display hydrodynamics: local transport of conserved quantities, governed by classical partial differential equations like the diffusion equation. I argue that the emergence of this dissipative long-wavelength dynamics from the system's unitary microscopic dynamics is controlled by the structure of the Liouvillian graph of the system's Hamiltonian, that is, the graph induced on Pauli strings by commutation with that Hamiltonian. The Liouvillian graph decomposes naturally into subgraphs of Pauli strings of constant diameter, and the coherent dynamics of these subgraphs determines the rate at which operator weight spreads to long operators. In conclusion, this argument provides a quantitative theory of the emergence of a dissipative effective dynamics from unitary microscopic dynamics; it also leads to an effective model with Hilbert space dimension linear in system size and exponential in the UV cutoff for diffusion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Mixed quantum–classical approach to model non-adiabatic electron–nuclear dynamics: Detailed balance and improved surface hopping method

We develop a density matrix formalism to describe coupled electron–nuclear dynamics. To this end, we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a classical trajectory of the nuclei. Using this Hamiltonian, we derive equations of motion for the electronic occupation numbers and for the nuclear coordinates and momenta. We show that, in the limit, when the number of nuclear degrees of freedom coupled to a given electronic transition is sufficiently high (i.e., the strong decoherence limit), the equations of motion for the electronic occupation numbers become Markovian. Furthermore, the transition rates in these (rate) equations are asymmetric with respect to the lower-to-higher energy transitions and vice versa. In thermal equilibrium, such asymmetry corresponds to the detailed balance condition. We also study the equations for the electronic occupations in the non-Markovian regime and develop a surface hopping algorithm based on our formalism. To treat the decoherence effects, we introduce additional “virtual” nuclear wave packets whose interference with the “real” (physical) wave packets leads to the reduction in coupling between the electronic states (i.e., decoherence) as well as to the phase shifts that improve the accuracy of the numerical approach. Remarkably, the same phase shifts lead to the detailed balance condition in the strong decoherence limit.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Chromatic Transport Models for ImpactX

This note describes the basic levels of Hamiltonian approximation (for straight-axis elements) that are used in the symplectic beam dynamics modeling code ImpactX. These include: purely linear models, models based on a paraxial (chromatic) expansion of the Hamiltonian, and models based on the exact nonlinear Hamiltonian. The focus here is on paraxial (chromatic) models.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Efficient Quantum Gibbs Samplers with Kubo–Martin–Schwinger Detailed Balance Condition

Lindblad dynamics and other open-system dynamics provide a promising path towards efficient Gibbs sampling on quantum computers. In these proposals, the Lindbladian is obtained via an algorithmic construction akin to designing an artificial thermostat in classical Monte Carlo or molecular dynamics methods, rather than being treated as an approximation to weakly coupled system-bath unitary dynamics. Recently, Chen, Kastoryano, and Gilyén (arXiv:2311.09207) introduced the first efficiently implementable Lindbladian satisfying the Kubo–Martin–Schwinger (KMS) detailed balance condition, which ensures that the Gibbs state is a fixed point of the dynamics and is applicable to non-commuting Hamiltonians. This Gibbs sampler uses a continuously parameterized set of jump operators, and the energy resolution required for implementing each jump operator depends only logarithmically on the precision and the mixing time. In this work, we build upon the structural characterization of KMS detailed balanced Lindbladians by Fagnola and Umanità, and develop a family of efficient quantum Gibbs samplers using a finite set of jump operators (the number can be as few as one), akin to the classical Markov chain-based sampling algorithm. Compared to the existing works, our quantum Gibbs samplers have a comparable quantum simulation cost but with greater design flexibility and a much simpler implementation and error analysis. Moreover, it encompasses the construction of Chen, Kastoryano, and Gilyén as a special instance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

An Energy Consistent Discretization of the Nonhydrostatic Equations in Primitive Variables

We derive a formulation of the nonhydrostatic equations in spherical geometry with a Lorenz staggered vertical discretization. The combination conserves a discrete energy in exact time integration when coupled with a mimetic horizontal discretization. The formulation is a version of Dubos and Tort (2014, https://doi.org/10.1175/MWR-D-14-00069.1) rewritten in terms of primitive variables. It is valid for terrain following mass or height coordinates and for both Eulerian or vertically Lagrangian discretizations. The discretization relies on an extension to Simmons and Burridge (1981, https://doi.org/10.1175/1520-0493(1981)109<0758:AEAAMC>2.0.CO;2) vertical differencing, which we show obeys a discrete derivative product rule. This product rule allows us to simplify the treatment of the vertical transport terms. Energy conservation is obtained via a term-by-term balance in the kinetic, internal, and potential energy budgets, ensuring an energy-consistent discretization up to time truncation error with no spurious sources of energy. We demonstrate convergence with respect to time truncation error in a spectral element code with a horizontal explicit vertically implicit implicit-explicit time stepping algorithm.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Insights into solvent and surface charge effects on Volmer step kinetics on Pt (111)

Abstract The mechanism of pH-dependent hydrogen oxidation and evolution kinetics is still a matter of significant debate. To make progress, we study the Volmer step kinetics on platinum (111) using classical molecular dynamics simulations with an embedded Anderson-Newns Hamiltonian for the redox process and constant potential electrodes. We investigate how negative electrode electrostatic potential affects Volmer step kinetics. We find that the redox solvent reorganization energy is insensitive to changes in interfacial field strength. The negatively charged surface attracts adsorbed H as well as H + , increasing hydrogen binding energy, but also trapping H + in the double layer. While more negative electrostatic potential in the double layer accelerates the oxidation charge transfer, it becomes difficult for the proton to move to the bulk. Conversely, reduction becomes more difficult because the transition state occurs farther from equilibrium solvation polarization. Our results help to clarify how the charged surface plays a role in hydrogen electrocatalysis kinetics.

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

Programmable simulations of molecules and materials with reconfigurable quantum processors

Simulations of quantum chemistry and quantum materials are believed to be among the most important applications of quantum information processors. However, realizing practical quantum advantage for such problems is challenging because of the prohibitive computational cost of programming typical problems into quantum hardware. Here we introduce a simulation framework for strongly correlated quantum systems represented by model spin Hamiltonians that uses reconfigurable qubit architectures to simulate real-time dynamics in a programmable way. Our approach also introduces an algorithm for extracting chemically relevant spectral properties via classical co-processing of quantum measurement results. We develop a digital–analogue simulation toolbox for efficient Hamiltonian time evolution using digital Floquet engineering and hardware-optimized multi-qubit operations to accurately realize complex spin–spin interactions. As an example, we propose an implementation based on Rydberg atom arrays. In addition, we show how detailed spectral information can be extracted from the dynamics through snapshot measurements and single-ancilla control, enabling the evaluation of excitation energies and finite-temperature susceptibilities from a single dataset. To illustrate the approach, we show how to use the method to compute key properties of a polynuclear transition-metal catalyst and two-dimensional magnetic materials.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Efficient simulation of open quantum systems coupled to a reservoir through multiple channels

It is challenging to simulate open quantum systems that are connected to a reservoir through multiple channels. For example, vibrations may induce fluctuations in both energy gaps and electronic couplings, which represent two independent channels of system–bath couplings. Systems of this kind are ubiquitous in the processes of excited state radiationless decay. Combined with density matrix renormalization group (DMRG) and matrix product states (MPS) methods, we develop an interaction-picture chain mapping strategy for vibrational reservoirs to simulate the dynamics of these open systems, resulting in time-dependent spatially local system–bath couplings in the chain-mapped Hamiltonian. This transformation causes the entanglement generated by the system–bath interactions to be restricted within a narrow frequency window of vibrational modes, enabling efficient DMRG/MPS dynamical simulations. We demonstrate the utility of this approach by simulating singlet fission dynamics using a generalized spin-boson Hamiltonian with both diagonal and off-diagonal system–bath couplings. This approach generalizes an earlier interaction-picture chain mapping scheme, allowing for efficient and exact simulation of systems with multi-channel system–bath couplings using matrix product states, which may further our understanding of nonlocal exciton–phonon couplings in exciton transport and the non-Condon effect in energy and electron transfer.

Chemistry↗
DOE OSTI2020

Domain-specific compilers for dynamic simulations of quantum materials on quantum computers

Abstract Simulation of the dynamics of quantum materials is emerging as a promising scientific application for noisy intermediate-scale quantum (NISQ) computers. Due to their high gate-error rates and short decoherence times, however, NISQ computers can only produce high-fidelity results for those quantum circuits smaller than some given circuit size. Dynamic simulations, therefore, pose a challenge as current algorithms produce circuits that grow in size with each subsequent time-step of the simulation. This underscores the crucial role of quantum circuit compilers to produce executable quantum circuits of minimal size, thereby maximizing the range of physical phenomena that can be studied within the NISQ fidelity budget. Here, we present two domain-specific (DS) quantum circuit compilers for the Rigetti and IBM quantum computers, specifically designed to compile circuits simulating dynamics under a special class of time-dependent Hamiltonians. The compilers outperform state-of-the-art general-purpose compilers in terms of circuit size reduction by around 25%–30% as well as wall-clock compilation time by around 40% (dependent on system size and simulation time-step). Drawing on heuristic techniques commonly used in artificial intelligence, both compilers scale well with simulation time-step and system size. Code for both compilers is open-source and packaged into a full-stack quantum simulation software with tutorials included for ease of use for future researchers wishing to perform dynamic simulations of quantum materials on quantum computers. As our DS compilers provide significant improvements in both compilation time and simulation fidelity, they provide a building block for accelerating progress toward physical quantum supremacy.

Physics↗
DOE OSTI2025

Syncopated dynamical decoupling to suppress crosstalk in quantum circuits

Theoretically understanding and experimentally characterizing and modifying the underlying Hamiltonian of a quantum system is of utmost importance in achieving high-fidelity quantum gates for quantum computing. Here, in this work, we explore the use of dynamical decoupling (DD) in characterizing and suppressing undesired two-qubit couplings as well as the underlying single-qubit decoherence, both significant hurdles to achieving precise quantum control and realizing quantum computing on many hardware prototypes. Through discrete search of DD sequences, we identify sequences that protect against decoherence and selectively target unwanted two-qubit interactions of general form. On a transmon-qubit-based superconducting quantum device, we identify separate white and 1/𝑓 noise components underlying the single-qubit decoherence and a static ZZ coupling between pairs of qubits. A family of syncopated DD sequences is found and their efficiency is demonstrated in two-qubit benchmarking experiments. The syncopated decoupling technique significantly boosts performance in a realistic algorithmic quantum circuit.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of Water

Experiment Directed Simulations (EDS) is a method within a class of techniques seeking to improve molecular simulations by minimally biasing the system Hamiltonian to reproduce certain experimental observables. In a previous application of EDS to ab initio molecular dynamics (AIMD) simulation based on electronic density functional theory (DFT), the AIMD simulations of water were biased to reproduce its experimentally derived solvation structure. In particular, by solely biasing the O-O pair correlation functions, other structural and dynamical properties that were not biased were improved. In this work, the hypothesis is tested that directly biasing the OH pair correlation (and hence the H-O∙∙∙H hydrogen bonding), will provide an even better improvement of DFT-based water properties in AIMD simulations. The logic behind this hypothesis is that for most electronic DFT descriptions of water the hydrogen bonding is known to be deficient due to anomalous charge transfer and over polarization in the DFT. Using recent advances to the EDS learning algorithm, we thus train a minimal bias on AIMD water that reproduces the O-H radial distribution function derived from the highly accurate MB-pol model of water. Finally, it is then confirmed that biasing the O-H pair correlation alone can lead to improved AIMD water properties, with structural and dynamical properties in even closer to experiment than the previous EDS-AIMD model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗