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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

High-fidelity dimer excitations using quantum hardware

The quantum simulation of entangled spin systems can play a central role in quantum magnetic materials discovery. Additionally, the simulation of spectroscopic signatures, such as the dynamical structure factor accessed in inelastic neutron scattering (INS), necessitates a long timescale for circuit evolution. This is because the energy resolution is directly related to the time over which the circuit could be meaningfully evolved. However, canonical Trotterization requires deep circuits precluding such long-time evolution—even for a small number of qubits. Here, in this study, we demonstrate “direct” resource efficient fast-forwarding (REFF) measurements with short-depth circuits that can be used to capture longer time dynamics of spin Hamiltonians. We showcase the results of the dynamics of a quantum spin dimer, the basic quantum unit of emergent many-body spin systems, whose density of states we simulate accurately. The long temporal evolution and measurement of the two-spin correlation functions enable the calculation of the dynamical structure factor S⁡(Q = 0, ω) measured in the neutron scattering cross-section. We exhibit the clarity of the triplet gap and the triplet splitting of the quantum dimer with class-leading fidelity that enables comparison to experimental neutron data. Our results on current circuit hardware outline an important workflow to predict and benchmark against the outputs of INS experiments of quantum magnets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Super-resolved time–frequency measurements of coupled phonon dynamics in a 2D quantum material

Abstract Methods to probe and understand the dynamic response of materials following impulsive excitation are important for many fields, from materials and energy sciences to chemical and neuroscience. To design more efficient nano, energy, and quantum devices, new methods are needed to uncover the dominant excitations and reaction pathways. In this work, we implement a newly-developed superlet transform—a super-resolution time-frequency analytical method—to analyze and extract phonon dynamics in a laser-excited two-dimensional (2D) quantum material. This quasi-2D system, 1 T -TaSe 2 , supports both equilibrium and metastable light-induced charge density wave (CDW) phases mediated by strongly coupled phonons. We compare the effectiveness of the superlet transform to standard time-frequency techniques. We find that the superlet transform is superior in both time and frequency resolution, and use it to observe and validate novel physics. In particular, we show fluence-dependent changes in the coupled dynamics of three phonon modes that are similar in frequency, including the CDW amplitude mode, that clearly demonstrate a change in the dominant charge-phonon couplings. More interestingly, the frequencies of the three phonon modes, including the strongly-coupled CDW amplitude mode, remain time- and fluence-independent, which is unusual compared to previously investigated materials. Our study opens a new avenue for capturing the coherent evolution and couplings of strongly-coupled materials and quantum systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Quantum dynamics simulation of the advection-diffusion equation

The advection-diffusion equation is simulated via several quantum algorithms. Three formulations are considered: (1) Trotterization, (2) variational quantum time evolution (VarQTE), and (3) adaptive variational quantum dynamics simulation (AVQDS). These schemes were originally developed for the Hamiltonian simulation of many-body quantum systems. The finite-difference discretized operator of the transport equation is formulated as a Hamiltonian and solved without the need for ancillary qubits. Computations are conducted on a quantum simulator (IBM Qiskit Aer) and a superconducting quantum hardware (IBM Fez). The former emulates the latter without the noise. The actual hardware implementation experiences significant noise. The results of the quantum simulator are compared with data from direct numerical simulation (DNS) with infidelities of the order 10 −5 . In the quantum simulator, Trotterization is observed to have the lowest infidelity and is suitable for fault-tolerant computation. The AVQDS algorithm requires the lowest gate count and circuit depth. The VarQTE algorithm is the next best in terms of gate counts, but the number of its optimization variables is directly proportional to the number of qubits. Due to current hardware limitations, Trotterization cannot be implemented, as it has an overwhelmingly large number of operations. Meanwhile, AVQDS and VarQTE can be executed at the hardware level. These algorithms present a new paradigm for computational transport phenomena on quantum computers.

Alipanah, Hirad [Univ. of Pittsburgh, PA (United S↗
DOE OSTI2024

Null states and time evolution in a toy model of black hole dynamics

Abstract Spacetime wormholes can provide non-perturbative contributions to the gravitational path integral that make the actual number of statese S in a gravitational system much smaller than the number of states$$ {e}^{S_{\textrm{p}}} $$ e S p predicted by perturbative semiclassical effective field theory. The effects on the physics of the system are naturally profound in contexts in which the perturbative description actively involvesN=O(e S ) of the possible$$ {e}^{S_{\textrm{p}}} $$ e S p perturbative states; e.g., in late stages of black hole evaporation. Such contexts are typically associated with the existence of non-trivial quantum extremal surfaces. However, by forcing a simple topological gravity model to evolve in time, we find that such effects can also have large impact forN≪e S (in which case no quantum extremal surfaces can arise). In particular, even for smallN, the insertion of generic operators into the path integral can cause the non-perturbative time evolution to differ dramatically from perturbative expectations. On the other hand, this discrepancy is small for the special case where the inserted operators are non-trivial only in a subspace of dimensionD≪e S . We thus study this latter case in detail. We also discuss potential implications for more realistic gravitational systems.

Physics↗
DOE OSTI2025

Exploring entanglement and spectral split correlations in three-flavor collective neutrino oscillations

In environments with prodigious numbers of neutrinos, such as core-collapse supernovae, neutron star mergers, or the early Universe, neutrino-neutrino interactions are dynamically significant. They can dominate neutrino flavor evolution and force it to be nonlinear, causing collective neutrino oscillations. Such collective oscillations have been studied numerically, for systems with up to millions of neutrinos, using mean-field or one-particle effective approximations. However, such a system of interacting neutrinos is a quantum many-body system, wherein quantum correlations could play a significant role in the flavor evolution—thereby motivating the exploration of many-body treatments that follow the time evolution of these correlations. In many-body flavor evolution calculations with two neutrino flavors, the emergence of spectral splits in the neutrino energy distributions has been found to be correlated with the degree of quantum entanglement across the spectrum. In this work, for the first time, we investigate the emergence of spectral splits in the three-flavor many-body collective neutrino oscillations. We find that the emergence of spectral splits resembles the number and location found in the mean-field approximation but not in the width. Moreover, unlike in the two-flavor many-body calculations, we find that additional degrees of freedom make it more difficult to establish a correlation between the location of the spectral splits and the degree of quantum entanglement across the neutrino energy spectrum. The observation from the two-flavor case, that neutrinos nearest to the spectral split frequency exhibit the highest level of entanglement, is more difficult to ascertain in the three-flavor case because of the presence of multiple spectral splits across different pairwise combinations of flavor and/or mass states. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Diabatic quantum annealing for the frustrated ring model

Abstract Quantum annealing (QA) is a continuous-time heuristic quantum algorithm for solving or approximately solving classical optimization problems. The algorithm uses a schedule to interpolate between a driver Hamiltonian with an easy-to-prepare ground state and a problem Hamiltonian whose ground state encodes solutions to an optimization problem. The standard implementation relies on the evolution being adiabatic: keeping the system in the instantaneous ground state with high probability and requiring a time scale inversely related to the minimum energy gap between the instantaneous ground and excited states. However, adiabatic evolution can lead to evolution times that scale exponentially with the system size, even for computationally simple problems. Here, we study whether non-adiabatic evolutions with optimized annealing schedules can bypass this exponential slowdown for one such class of problems called the frustrated ring model. For sufficiently optimized annealing schedules and system sizes of up to 39 qubits, we provide numerical evidence that we can avoid the exponential slowdown. Our work highlights the potential of highly-controllable QA to circumvent bottlenecks associated with the standard implementation of QA.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Response of a quantum disordered spin system to a local periodic drive

We consider a one-dimensional spin chain system with quenched disorder and in the presence of a local periodic drive. We study the time evolution of the system in the Floquet basis and evaluate the fidelity susceptibility, which is a measure of how a given state changes under a small perturbation, of states to a weak periodic drive. In this work, we demonstrate that the statistical properties of the fidelity susceptibility over different disorder realizations can be used to identify two phases of the system: (1) the many-body localized phase, in which the susceptibility exhibits long tails while its average value decreases rapidly as disorder increases, and (2) the ergodic phase, in which the susceptibility distribution is narrow and its average value weakly depends on disorder. This distinction in the average value of the susceptibility between the two phases develops readily for systems with ten or more spins. Therefore, recently built networks of qubits subject to a local drive can simulate dynamics of a system in the many-body localization regime. We also show that the spin accumulation speed is correlated with the fidelity susceptibility and can also be used to distinguish the two phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Demonstration of a quantum-classical coprocessing protocol for simulating nuclear reactions

Quantum computers hold great promise for exact simulations of nuclear dynamical processes (e.g., scattering and reactions), which are paramount to the study of nuclear matter at the limit of stability and in the formation of chemical elements in stars. However, quantum simulations of the unitary (real) time dynamics of fermionic many-body systems require a currently prohibitive number of reliable and long-lived qubits. Here we propose a co-processing algorithm for the simulation of real-time dynamics in which the time evolution of the spatial coordinates is carried out on a classical processor, while the evolution of the spin degrees of freedom is carried out on quantum hardware. We demonstrate this hybrid scheme with the simulation of two neutrons scattering at the Lawrence Berkeley National Laboratory's Advanced Quantum Testbed. After implementing error mitigation strategies to improve the accuracy of the algorithm in addition to a combination of circuit compression techniques and tomography as methods to elucidate the onset of decoherence, our results validate the principle of the proposed co-processing scheme. A generalization of this present scheme will open the way for (real-time) path integral simulations of nuclear scattering.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Time-dependent relaxation of observables in complex quantum systems

Abstract We consider time-dependent relaxation of observables in quantum systems of chaotic and regular type. Using statistical arguments and exact numerical solutions we show that the spread of the initial wave function in the Hilbert space and the main characteristics of evolution of observables have certain generic features. The study compares examples of regular dynamics, a completely chaotic case of the Gaussian orthogonal ensemble, a bosonic system with random interactions, and a fully realistic case of the time evolution of various initial non-stationary states in the nuclear shell model. In the case of the Gaussian orthogonal ensemble we show that the survival probability obtained analytically also fully defines the relaxation timescale of observables. This is not the case in general. Using the realistic nuclear shell model and the quadrupole moment as an observable we demonstrate that the relaxation time is significantly longer than defined by the survival probability of the initial state. The full analysis does not show the presence of an analog of the Lyapunov exponent characteristic for examples of classical chaos.

Volya, Alexander (ORCID:0000000217656466)↗
DOE OSTI2020

Optimized Lie–Trotter–Suzuki decompositions for two and three non-commuting terms

Lie–Trotter–Suzuki decompositions are an efficient way to approximate operator exponentials exp ( t H ) when H is a sum of n (non-commuting) terms which, individually, can be exponentiated easily. They are employed in time-evolution algorithms for tensor network states, digital quantum simulation protocols, path integral methods like quantum Monte Carlo, and splitting methods for symplectic integrators in classical Hamiltonian systems. Here, we provide optimized decompositions up to order t 6 . The leading error term is expanded in nested commutators (Hall bases) and we minimize the 1-norm of the coefficients. For n = 2 terms, several of the optima we find are close to those in McLachlan (1995). Generally, our results substantially improve over unoptimized decompositions by Forest, Ruth, Yoshida, and Suzuki. We explain why these decompositions are sufficient to efficiently simulate any one- or two-dimensional lattice model with finite-range interactions. This follows by solving a partitioning problem for the interaction graph.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Adaptive variational quantum minimally entangled typical thermal states for finite temperature simulations

Scalable quantum algorithms for the simulation of quantum many-body systems in thermal equilibrium are important for predicting properties of quantum matter at finite temperatures. Here we describe and benchmark a quantum computing version of the minimally entangled typical thermal states (METTS) algorithm for which we adopt an adaptive variational approach to perform the required quantum imaginary time evolution. The algorithm, which we name AVQMETTS, dynamically generates compact and problem-specific quantum circuits, which are suitable for noisy intermediate-scale quantum (NISQ) hardware. We benchmark AVQMETTS on statevector simulators and perform thermal energy calculations of integrable and nonintegrable quantum spin models in one and two dimensions and demonstrate an approximately linear system-size scaling of the circuit complexity. We further map out the finite-temperature phase transition line of the two-dimensional transverse field Ising model. Finally, we study the impact of noise on AVQMETTS calculations using a phenomenological noise model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
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 OSTI2024

Accessing metal-specific orbital interactions in C–H activation with resonant inelastic X-ray scattering

Photochemically prepared transition-metal complexes are known to be effective at cleaving the strong C–H bonds of organic molecules in room temperature solutions. There is also ample theoretical evidence that the two-way, metal to ligand (MLCT) and ligand to metal (LMCT), charge-transfer between an incoming alkane C–H group and the transition metal is the decisive interaction in the C–H activation reaction. What is missing, however, are experimental methods to directly probe these interactions in order to reveal what determines reactivity of intermediates and the rate of the reaction. Here, using quantum chemical simulations we predict and propose future time-resolved valence-to-core resonant inelastic X-ray scattering (VtC-RIXS) experiments at the transition metal L-edge as a method to provide a full account of the evolution of metal–alkane interactions during transition-metal mediated C–H activation reactions. For the model system cyclopentadienyl rhodium dicarbonyl (CpRh(CO) 2 ), we demonstrate, by simulating the VtC-RIXS signatures of key intermediates in the C–H activation pathway, how the Rh-centered valence-excited states accessible through VtC-RIXS directly reflect changes in donation and back-donation between the alkane C–H group and the transition metal as the reaction proceeds via those intermediates. We benchmark and validate our quantum chemical simulations against experimental steady-state measurements of CpRh(CO) 2 and Rh(acac)(CO)2 (where acac is acetylacetonate). Our study constitutes the first step towards establishing VtC-RIXS as a new experimental observable for probing reactivity of C–H activation reactions. More generally, the study further motivates the use of time-resolved VtC-RIXS to follow the valence electronic structure evolution along photochemical, photoinitiated and photocatalytic reactions with transition metal complexes.

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

Perturbative quantum evolution of the gravitational state and dressing in general backgrounds

This paper sets up a perturbative treatment of the evolving quantum state of a gravitational system, in a Schrödinger-like picture, working about a general background. This connects gauge symmetry, the constraints, gravitational dressing, and evolution. Starting with a general time slicing, we give a simple derivation of the relation between the constraints, the Hamiltonian, and its well-known boundary term. Among different approaches to quantization with constraints, we focus on a “gauge-invariant canonical quantization,” which is developed perturbatively in the gravitational coupling. The leading-order solution of the constraints (including the Wheeler-DeWitt equation) for perturbations about the background is given in terms of an explicit construction of gravitational dressings built using certain generalized Green’s functions; different such dressings corresponding to adding propagating gravitational waves to a particular solution of the constraints. Dressed operators commute with the constraints, expressing their gauge invariance, and have an algebraic structure differing significantly from the undressed operators of the underlying field theory. These operators can act on the vacuum to create dressed states, and evolution of general such states is then generated by the boundary Hamiltonian, and alternately may be characterized using other relational observables. This provides a concrete approach to studying perturbative time evolution, including the leading gravitational backreaction, of quantum states of black holes with flat or anti–de-Sitter asymptotics, for example on horizon-crossing slices. This description of evolution in turn provides a starting point for investigating possibly important corrections to quantum evolution, that go beyond quantized general relativity. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Theoretical Description of Pump-Probe Experiments in Charge-Density-Wave Materials out to Long Times

We describe coupled nonequilibrium electron-phonon systems semiclassically—Ehrenfest dynamics for the phonons and quantum mechanics for the electrons—using a classical Monte Carlo approach that determines the nonequilibrium response to a large pump field. The semiclassical approach is expected to be accurate, because the phonons are excited to average energies much higher than the phonon frequency, eliminating the need for a quantum description. The numerical efficiency of this method allows us to perform a self-consistent time evolution out to very long times (tens of picoseconds), enabling us to model pump-probe experiments of a charge-density-wave (CDW) material. Our system is a half-filled, one-dimensional (1D) Holstein chain that exhibits CDW ordering due to a Peierls transition. The chain is subjected to a time-dependent electromagnetic pump field that excites it out of equilibrium, and then a second probe pulse is applied after a time delay. By evolving the system to long times, we capture the complete process of lattice excitation and subsequent relaxation to a new equilibrium, due to an exchange of energy between the electrons and the lattice, leading to lattice relaxation at finite temperatures. We employ an indirect (impulsive) driving mechanism of the lattice by the pump pulse due to the direct driving of the electrons. We identify two driving regimes, where the pump can either cause small perturbations or completely invert the initial CDW order. Our work successfully describes the ringing of the amplitude mode in CDW systems that has long been seen in experiment but never successfully explained by microscopic theory. We also describe the fluence-dependent crossover that inverts the CDW order parameter and changes the phonon dynamics. Finally, we illustrate how this method can examine a number of different types of experiments including photoemission, x-ray diffraction, and two-dimensional (2D) spectroscopy. Published by the American Physical Society 2024

Physics↗
DOE OSTI2022

Basic elements for simulations of standard-model physics with quantum annealers: Multigrid and clock states

Here, we explore the potential of D-Wave's quantum annealers for computing some of the basic components required for quantum simulations of standard model physics. By implementing a basic multigrid (including “zooming”) and specializing Feynman-clock algorithms, D-Wave's Advantage is used to study harmonic and anharmonic oscillators relevant for lattice scalar field theories and effective field theories, the time evolution of a single plaquette of SU(3) Yang-Mills lattice gauge field theory, and the dynamics of flavor entanglement in four-neutrino systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Circumventing superexponential runtimes for hard instances of quantum adiabatic optimization

Classical optimization problems can be solved by adiabatically preparing the ground state of a quantum Hamiltonian that encodes the problem. The performance of this approach is determined by the smallest gap encountered during the evolution. Here, we consider the maximum independent set problem, which can be efficiently encoded in the Hamiltonian describing a Rydberg atom array. We present a general construction of instances of the problem for which the minimum gap decays superexponentially with system size, implying a superexponentially large time to solution via adiabatic evolution. The small gap arises from locally independent choices which cause the system to initially evolve and localize into a configuration far from the solution in terms of Hamming distance. We investigate remedies to this problem. Specifically, we show that quantum quenches in these models can exhibit signatures of quantum many-body scars, which in turn, can circumvent the superexponential gaps. By quenching from a suboptimal configuration, states with a larger ground-state overlap can be prepared, illustrating the utility of quantum quenches as an algorithmic tool. Published by the American Physical Society 2024

Schiffer, Benjamin F. (ORCID:0000000189512157)↗
DOE OSTI2021

Quarkonium semiclassical transport in quark-gluon plasma: factorization and quantum correction

We study quarkonium transport in the quark-gluon plasma by using the potential nonrelativistic QCD (pNRQCD) effective field theory and the framework of open quantum systems. We argue that the coupling between quarkonium and the thermal bath is weak using separation of scales, so the initial density matrix of the total system factorizes and the time evolution of the subsystem is Markovian. We derive the semiclassical Boltzmann equation for quarkonium by applying a Wigner transform to the Lindblad equation and carrying out a semiclassical expansion. We resum relevant interactions to all orders in the coupling constant at leading power of the nonrelativistic and multipole expansions. The derivation is valid for both weakly coupled and strongly coupled quark-gluon plasmas. We find reaction rates in the transport equation factorize into a quarkonium dipole transition function and a chromoelectric gluon distribution function. For the differential reaction rate, the definition of the momentum dependent chromoelectric gluon distribution function involves staple-shaped Wilson lines. For the inclusive reaction rate, the Wilson lines collapse into a straight line along the real time axis and the distribution becomes momentum independent. The relation between the two Wilson lines is analogous to the relation between the Wilson lines appearing in the gluon parton distribution function (PDF) and the gluon transverse momentum dependent parton distribution function (TMDPDF). The centrality dependence of the quarkonium nuclear modification factor measured by experiments probes the momentum independent distribution while the transverse momentum dependence and measurements of the azimuthal angular anisotropy may be able to probe the momentum dependent one. We discuss one way to indirectly constrain the quarkonium in-medium real potential by using the factorization formula and lattice calculations. The leading quantum correction to the semiclassical transport equation of quarkonium is also worked out. The study can be easily generalized to quarkonium transport in cold nuclear matter, which is relevant for quarkonium production in eA collisions in the future Electron-Ion Collider.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗