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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Intertwined spin, charge, and pair correlations in the two-dimensional Hubbard model in the thermodynamic limit

Significance The high-temperature superconducting cuprates are governed by intertwined striped magnetic and charge orders, in addition to superconductivity. Remarkably similar behavior has also been seen in numerical calculations for the Hubbard model describing the copper–oxygen layers in these materials. Finite-cluster methods typically find that spin- and charge-stripe order dominates, while embedded quantum-cluster methods, which access the thermodynamic limit, often conclude that superconductivity does. Here, we report the observation of fluctuating spin and charge stripes in an embedded cluster calculation for the Hubbard model. This discovery demonstrates that striped states survive in the thermodynamic limit and allows us to study their influence on the model’s superconducting properties, where we find evidence for pair-density-wave correlations intertwined with the stripe correlations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Algebraic compression of quantum circuits for Hamiltonian evolution

Here unitary evolution under a time-dependent Hamiltonian is a key component of simulation on quantum hardware. Synthesizing the corresponding quantum circuit is typically done by breaking the evolution into small time steps, also known as Trotterization, which leads to circuits the depth of which scales with the number of steps. When the circuit elements are limited to a subset of SU(4) - or equivalently, when the Hamiltonian may be mapped onto free fermionic models - several identities exist that combine and simplify the circuit. Based on this, we present an algorithm that compresses the Trotter steps into a single block of quantum gates using algebraic relations between adjacent circuit elements. This results in a fixed depth time evolution for certain classes of Hamiltonians. We explicitly show how this algorithm works for several spin models, and demonstrate its use for adiabatic state preparation of the transverse field Ising model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Accurately simulating nine-dimensional phase space of relativistic particles in strong fields

Next-generation high-power laser systems that can be focused to ultra-high intensities exceeding 10 23 W/cm 2 are enabling new physics regimes and applications. The physics of how these lasers interact with matter is highly nonlinear, relativistic, and can involve lowest-order quantum effects. The current tool of choice for modeling these interactions is the particle-in-cell (PIC) method. In the presence of strong electromagnetic fields, the motion of charged particles and their spin is affected by radiation reaction (either the semi-classical or the quantum limit). Standard (PIC) codes usually use Boris or similar operator-splitting methods to advance the particles in standard phase space. These methods have been shown to require very small time steps in the strong-field regime in order to obtain accurate results. In addition, some problems require tracking the spin of particles, which creates a nine-dimensional (9D) particle phase space, i.e., (x, u, s). Therefore, numerical algorithms that enable high-fidelity modeling of the 9D phase space in the strong-field regime (where both the spin and momentum evolution are affected by radiation reaction) are desired. Here we present a new particle pusher that works in 9D and 6D phase space (i.e., with and without spin) based on analytical rather than leapfrog solutions to the momentum and spin advance from the Lorentz force, together with the semi-classical form of radiation reaction in the Landau-Lifshitz equation and spin evolution given by the Bargmann-Michel-Telegdi equation. Analytical solutions for the position advance are also obtained, but these are not amenable to the staggering of space and time in standard PIC codes. These analytical solutions are obtained by assuming a locally uniform and constant electromagnetic field during a time step. The solutions provide the 9D phase space advance in terms of a particle's proper time, and a mapping is used to determine the proper time step duration for each particle as a function of the lab frame time step. Due to the analytical integration of particle trajectory and spin orbit, the constraint on the time step needed to resolve trajectories in ultra-high fields can be greatly reduced. The time step required in a PIC code for accurately advancing the fields may provide additional constraints. We present single-particle simulations to show that the proposed particle pusher can greatly improve the accuracy of particle trajectories in 6D or 9D phase space for given laser fields. We have implemented the new pusher into the PIC code Osiris. Example simulations show that the proposed pusher provides improvement for a given time step. A discussion on the numerical efficiency of the proposed pusher is also provided.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Realistic magnetic thermodynamics by local quantization of a semiclassical Heisenberg model

Abstract Classical Monte Carlo simulation of the Heisenberg model poorly describes many thermodynamic phenomena due to its neglect of the quantum nature of spins. Alternatively, we discuss how to semiclassically approach the quantum problem and demonstrate a simple method for introducing a locally approximate form of spin quantization. While the procedure underestimates magnetic short-range order, our results suggest a simple correction for recovering realistic spin–spin correlations above the critical temperature. Moreover, ensemble fluctuations are found to provide reasonably accurate thermodynamics, largely reproducing quantum mechanically calculated heat capacities and experimental magnetometry for ferromagnetic Fe and antiferromagnetic RbMnF 3 . Extensions of the method are proposed to address remaining inaccuracies.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Machine learning the spectral function of a hole in a quantum antiferromagnet

Understanding charge motion in a background of interacting quantum spins is a fundamental problem in quantum many-body physics. The most extensively studied model for this problem is the so-called t-t'-t''-J model, where the determination of the parameter t' in the context of cuprate superconductors is challenging. Here we present a theoretical study of the spectral functions of a mobile hole in the t-t'-t''-J model using two machine-learning techniques: K-nearest neighbor regression (KNN) and a feed-forward neural network (FFNN). We employ the self-consistent Born approximation to generate a dataset of about 1.3 x 10 5 spectral functions. Here we show that, for the forward problem, both methods allow for the accurate and efficient prediction of spectral functions, allowing, e.g., rapid searches through parameter space. Furthermore, we find that for the inverse problem (inferring Hamiltonian parameters from spectra), the FFNN can, but the KNN cannot, accurately predict the model parameters using merely the density of states. Our results suggest that it may be possible to use deep-learning methods to predict materials parameters from experimentally measured spectral functions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Realistic simulations of spin squeezing and cooperative coupling effects in large ensembles of interacting two-level systems

We describe an efficient numerical method for simulating the dynamics of interacting spin ensembles in the presence of dephasing and decay. The method builds on the discrete truncated Wigner approximation for isolated systems, which combines the mean-field dynamics of a spin ensemble with a Monte Carlo sampling of discrete initial spin values to account for quantum correlations. Here we show how this approach can be generalized for dissipative spin systems by replacing the deterministic mean-field evolution by a stochastic process, which describes the decay of coherences and populations while preserving the length of each spin. We demonstrate the application of this technique for simulating nonclassical spin-squeezing effects or the dynamics and steady states of cavity QED models with 10 5 interacting two-level systems. This opens up the possibility to perform accurate real-scale simulations of a diverse range of experiments in quantum optics or with solid-state spin ensembles under realistic laboratory conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Efficient fully-coherent quantum signal processing algorithms for real-time dynamics simulation

Simulating the unitary dynamics of a quantum system is a fundamental problem of quantum mechanics, in which quantum computers are believed to have significant advantage over their classical counterparts. One prominent such instance is the simulation of electronic dynamics, which plays an essential role in chemical reactions, non-equilibrium dynamics, and material design. These systems are time-dependent, which requires that the corresponding simulation algorithm can be successfully concatenated with itself over different time intervals to reproduce the overall coherent quantum dynamics of the system. In this paper, we quantify such simulation algorithms by the property of being fully-coherent: the algorithm succeeds with arbitrarily high success probability 1 − δ while only requiring a single copy of the initial state. Here we subsequently develop fully-coherent simulation algorithms based on quantum signal processing (QSP), including a novel algorithm that circumvents the use of amplitude amplification while also achieving a query complexity additive in time t, ln(1/δ), and ln(1/ϵ) for error tolerance ϵ: $Θ‖\mathscr{H}‖|t|+ln(1/ϵ)+ln(1/δ)$. Furthermore, we numerically analyze these algorithms by applying them to the simulation of the spin dynamics of the Heisenberg model and the correlated electronic dynamics of an H2 molecule. Since any electronic Hamiltonian can be mapped to a spin Hamiltonian, our algorithm can efficiently simulate time-dependent ab initio electronic dynamics in the circuit model of quantum computation. Accordingly, it is also our hope that the present work serves as a bridge between QSP-based quantum algorithms and chemical dynamics, stimulating a cross-fertilization between these exciting fields.

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

Lower Bounds on Quantum Annealing Times

The adiabatic theorem provides sufficient conditions for the time needed to prepare a target ground state. While it is possible to prepare a target state much faster with more general quantum annealing protocols, rigorous results beyond the adiabatic regime are rare. Here, we provide such a result, deriving lower bounds on the time needed to successfully perform quantum annealing. The bounds are asymptotically saturated by three toy models where fast annealing schedules are known: the Roland and Cerf unstructured search model, the Hamming spike problem, and the ferromagnetic p-spin model. Our bounds demonstrate that these schedules have optimal scaling. Herein, our results also show that rapid annealing requires coherent superpositions of energy eigenstates, singling out quantum coherence as a computational resource.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Diagnosis of information scrambling from Hamiltonian evolution under decoherence

We apply a quantum teleportation protocol based on the Hayden-Preskill thought experiment to quantify how scrambling a given quantum evolution is. It has an advantage over the direct measurement of out-of time ordered correlators when used to diagnose the information scrambling in the presence of decoherence effects stemming from a noisy quantum device. We demonstrate the protocol by applying it to two physical systems: Ising spin chain and SU(2) lattice Yang-Mills theory. To this end, we numerically simulate the time evolution of the two theories in the Hamiltonian formalism. The lattice Yang-Mills theory is implemented with a suitable truncation of Hilbert space on the basis of the Kogut-Susskind formalism. On a two-leg ladder geometry and with the lowest nontrivial spin representations, it can be mapped to a spin chain, which we call Yang-Mills-Ising model and is also directly applicable to future digital quantum simulations. Here, we find that the Yang-Mills-Ising model shows the signal of information scrambling at late times.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Exactly solvable model of light-scattering errors in quantum simulations with metastable trapped-ion qubits

Here, we analytically solve a model for light scattering in Ising dynamics of metastable atomic qubits, generalizing the approach of Foss-Feig et al. to include leakage outside the qubit manifold. We analyze the influence of these fundamental errors in simulations of proposed experiments with metastable levels of 40 Ca + ions in a Penning trap. We find that “effective magnetic fields” generated by leaked qubits have significant impacts on spin-spin correlation functions for Greenberger-Horne-Zeilinger state preparation or for quantum simulations with strong coupling, while spin squeezing uses a much weaker coupling and is largely insensitive to the simulated leakage errors, even with a few hundred ions. Our theory and results are expected to be useful in modeling a variety of metastable qubit experiments in the future.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Scaling functions for eigenstate entanglement crossovers in harmonic lattices

For quantum matter, eigenstate entanglement entropies obey an area law or log-area law at low energies and small subsystem sizes and cross over to volume laws for high energies and large subsystems. This transition is captured by crossover functions, which assume a universal scaling form in quantum critical regimes. We demonstrate this for the harmonic lattice model, which describes quantized lattice vibrations and is a regularization for free scalar field theories, modeling, e.g., spin-0 bosonic particles. In one dimension, the ground-state entanglement obeys a log-area law. For dimensions d ≥ 2, it displays area laws, even at criticality. The distribution of excited-state entanglement entropies is found to be sharply peaked around subsystem entropies of corresponding thermodynamic ensembles in accordance with the eigenstate thermalization hypothesis. Numerically, we determine crossover scaling functions for the quantum critical regime of the model and do a large-deviation analysis. We show how infrared singularities of the system can be handled and how to access the thermodynamic limit using a perturbative trick for the covariance matrix. Eigenstates for quasi-free bosonic systems are not Gaussian. Here, we resolve this problem by considering appropriate squeezed states instead. For these, entanglement entropies can be evaluated efficiently.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Chemical tuning of a honeycomb magnet through a critical point

BaCo 2⁢ (AsO 4 )⁢ 2 (BCAO) has seen extensive study since its initial identification as a proximate Kitaev quantum spin liquid candidate. Thought to be described by the highly anisotropic XXZ-J 1 -J 3 model, the ease with which magnetic order is suppressed in the system indicates proximity to a spin liquid phase. Upon chemical tuning via partial arsenic substitution with vanadium, we show an initial suppression of long-range incommensurate order in the BCAO system to T ≈ 3.0 K, followed by increased spin freezing at higher substitution levels. Between these two regions, at around 10% substitution, the system is shown to pass through a critical point where the competing J 1 /J 3 exchange interactions become more balanced, producing a more complex magnetic ground state, likely stabilized by quantum fluctuations. Here, this state shows how slight compositional change in magnetically frustrated systems may be leveraged to tune ground state degeneracies and potentially realize a quantum spin liquid state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

From Anderson localization on random regular graphs to many-body localization

Highlights: • Anderson transition from ergodicity to localization on random regular graphs (RRG). • Analytical, pool method, and exact-diagonalization study of correlations on RRG. • Many-body localization (MBL) to ergodicity transition: quantum dots and spin chains. • Dynamical eigenstate correlation functions in RRG and MBL problems. • Anderson localization on RRG as a toy model for MBL. The article reviews the physics of Anderson localization on random regular graphs (RRG) and its connections to many-body localization (MBL) in disordered interacting systems. Properties of eigenstate and energy level correlations in delocalized and localized phases, as well at criticality, are discussed. In the many-body part, models with short-range and power-law interactions are considered, as well as the quantum-dot model representing the limit of the “most long-range” interaction. Central themes – which are common to the RRG and MBL problems – include ergodicity of the delocalized phase, localized character of the critical point, strong finite-size effects, and fractal scaling of eigenstate correlations in the localized phase.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Spin Quantization in Heavy Ion Collision

We analyzed recent experimental data on the disassembly of 28Si into 7α in terms of a hybrid α-cluster model. We calculated the probability of breaking into several α-like fragments for high l-spin values for identical and non-identical spin zero nuclei. Resonant energies were found for each l-value and compared to the data and other theoretical models. Toroidal-like structures were revealed in coordinate and momentum space when averaging over many events at high l. The transition from quantum to classical mechanics is highlighted.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Quantum Davidson algorithm for excited states

Abstract Excited state properties play a pivotal role in various chemical and physical phenomena, such as charge separation and light emission. However, the primary focus of most existing quantum algorithms has been the ground state, as seen in quantum phase estimation and the variational quantum eigensolver (VQE). Although VQE-type methods have been extended to explore excited states, these methods grapple with optimization challenges. In contrast, the quantum Krylov subspace (QKS) method has been introduced to address both ground and excited states, positioning itself as a cost-effective alternative to quantum phase estimation. However, conventional QKS methodologies depend on a pre-generated subspace through real or imaginary-time evolutions. This subspace is inherently expansive and can be plagued with issues like slow convergence or numerical instabilities, often leading to relatively deep circuits. Our research presents an economic QKS algorithm, which we term the quantum Davidson (QDavidson) algorithm. This innovation hinges on the iterative expansion of the Krylov subspace and the incorporation of a pre-conditioner within the Davidson framework. By using the residues of eigenstates to expand the Krylov subspace, we manage to formulate a compact subspace that aligns closely with the exact solutions. This iterative subspace expansion paves the way for a more rapid convergence in comparison to other QKS techniques, such as the quantum Lanczos. Using quantum simulators, we employ the novel QDavidson algorithm to delve into the excited state properties of various systems, spanning from the Heisenberg spin model to real molecules. Compared to the existing QKS methods, the QDavidson algorithm not only converges swiftly but also demands a significantly shallower circuit. This efficiency establishes the QDavidson method as a pragmatic tool for elucidating both ground and excited state properties on quantum computing platforms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Preparations for quantum simulations of quantum chromodynamics in 1+1 dimensions. II. Single-baryon β-decay in real time

Here, a framework for quantum simulations of real-time weak decays of hadrons and nuclei in a two-flavor lattice theory in one spatial dimension is presented. A single generation of the Standard Model is found to require 16 qubits per spatial lattice site after mapping to spin operators via the Jordan-Wigner transformation. Both quantum chromodynamics and flavor-changing weak interactions are included in the dynamics, the latter through four-Fermi effective operators. Quantum circuits that implement time evolution in this lattice theory are developed and run on Quantinuum’s H1-1 20-qubit trapped ion system to simulate the β-decay of a single baryon on one lattice site. These simulations include the initial state preparation and are performed for both one and two Trotter time steps. The potential intrinsic error-correction properties of this type of lattice theory are discussed, and the leading lattice Hamiltonian required to simulate 0νββ-decay of nuclei induced by a neutrino Majorana mass term is provided.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Determining the N -Representability of a Reduced Density Matrix via Unitary Evolution and Stochastic Sampling

The N-representability problem consists in determining whether, for a given p-body matrix, there exists at least one N-body density matrix from which the p-body matrix can be obtained by contraction, that is, if the given matrix is a p-body reduced density matrix (p-RDM). The knowledge of all necessary and sufficient conditions for a p-body matrix to be N-representable allows the constrained minimization of a many-body Hamiltonian expectation value with respect to the p-body density matrix and, thus, the determination of its exact ground state. However, the number of constraints that complete the N-representability conditions grows exponentially with system size, and hence, the procedure quickly becomes intractable for practical applications. This work introduces a hybrid quantum-stochastic algorithm to effectively replace the N-representability conditions. The algorithm consists of applying to an initial N-body density matrix a sequence of unitary evolution operators constructed from a stochastic process that successively approaches the reduced state of the density matrix on a p-body subsystem, represented by a p-RDM, to a target p-body matrix, potentially a p-RDM. The generators of the evolution operators follow the well-known adaptive derivative-assembled pseudo-Trotter method (ADAPT), while the stochastic component is implemented by using a simulated annealing process. The resulting algorithm is independent of any underlying Hamiltonian, and it can be used to decide whether a given p-body matrix is N-representable, establishing a criterion to determine its quality and correcting it. We apply the proposed hybrid ADAPT algorithm to alleged reduced density matrices from a quantum chemistry electronic Hamiltonian, from the reduced Bardeen–Cooper–Schrieffer model with constant pairing, and from the Heisenberg XXZ spin model. In all cases, the proposed method behaves as expected for 1-RDMs and 2-RDMs, evolving the initial matrices toward different targets.

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

Evidence for field induced quantum spin liquid behavior in a spin-1/2 honeycomb magnet

One of the most important issues in modern condensed matter physics is the realization of fractionalized excitations, such as the Majorana excitations in the Kitaev quantum spin liquid. To this aim, the 3d-based Kitaev material Na 2 Co 2 TeO 6 is a promising candidate whose magnetic phase diagram of B // a* contains a field-induced intermediate magnetically disordered phase within 7.5 T < |B| < 10 T. The experimental observations, including the restoration of the crystalline point group symmetry in the angle-dependent torque and the coexisting magnon excitations and spinon-continuum in the inelastic neutron scattering spectrum, provide strong evidence that this disordered phase is a field induced quantum spin liquid with partially polarized spins. Our variational Monte Carlo simulation with the effective K-J 1 -Γ-Γ'-J 3 model reproduces the experimental data and further supports this conclusion.

36 MATERIALS SCIENCE↗