Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “quantum many body”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Using dynamic mode decomposition to predict the dynamics of a two-time non-equilibrium Green’s function

Computing the numerical solution of the Kadanoff–Baym equations, a set of nonlinear integral differential equations satisfied by the two-time Green's functions derived from many-body perturbation theory for a quantum many-body system away from equilibrium, is a challenging task. Recently, we have successfully applied dynamic mode decomposition (DMD) to construct a data driven reduced order model that can be used to extrapolate the time-diagonal of a two-time Green's function from numerical solutions of the KBE within a small time window. In this paper, we extend the previous work and use DMD to predict off-diagonal elements of the two-time Green's function. We partition the two-time Green's function into a number of one-time functions along the diagonal and subdiagonals of the two-time window as well as in horizontal and vertical directions. We use DMD to construct separate reduced order models to predict the dynamics of these one-time functions in a two-step procedure. We extrapolate along diagonal and several subdiagonals within a subdiagonal band of a two-time window in the first step. In the second step, we use DMD to extrapolate the Green's function outside of the sub-diagonal band. In conclusion, we demonstrate the efficiency and accuracy of this approach by applying it to a two-band Hubbard model problem.

97 MATHEMATICS AND COMPUTING↗
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 OSTI2022

Coupled Cluster Downfolding Theory: towards universal many-body algorithms for dimensionality reduction of composite quantum systems in chemistry and materials science

Abstract The recently introduced coupled cluster (CC) downfolding techniques for reducing the dimensionality of quantum many-body problems recast the CC formalism in the form of the renormalization procedure allowing, for the construction of effective (or downfolded) Hamiltonians in small-dimensionality sub-space, usually identified with the so-called active space, of the entire Hilbert space. The resulting downfolded Hamiltonians integrate out the external (out-of-active-space) Fermionic degrees of freedom from the internal (in-the-active-space) parameters of the wave function, which can be determined as components of the eigenvectors of the downfolded Hamiltonians in the active space. This paper will discuss the extension of non-Hermitian (associated with standard CC formulations) and Hermitian (associated with the unitary CC approaches) downfolding formulations to composite quantum systems commonly encountered in materials science and chemistry. The non-Hermitian formulation can provide a platform for developing local CC approaches, while the Hermitian one can serve as an ideal foundation for developing various quantum computing applications based on the limited quantum resources. We also discuss the algorithm for extracting the semi-analytical form of the inter-electron interactions in the active spaces.

Bauman, Nicholas P.↗
DOE OSTI2021

Entanglement rearrangement in self-consistent nuclear structure calculations

Background: Entanglement plays a central role in a diverse array of increasingly important research areas, including quantum computation, simulation, measurement, sensing, and communication. Extensive suites of investigations have been performed to better understand entanglement in atomic and molecular quantum many-body systems, while the exploration of entanglement in the structure of nuclei and their reactions is presently in its infancy. Purpose: The goal of this work is to begin investigating the entanglement properties of nuclei from first-principles nuclear many-body calculations. We attempt to identify common features and emergent structures of entanglement that could ultimately lead to new and natural many-body schemes. With an eye toward quantum accelerators in future hybrid-supercomputers, criteria for partitioning nuclear many-body calculations into quantum and classical components may provide advantages in future large-scale computations. Along the way we look for explanations of the relative success of phenomenological models such as the nuclear shell model, and for better ways to match to low-energy nuclear effective field theories and lattice QCD calculations to nuclear many-body techniques that are based upon entanglement. Method: We explore the entanglement between single-particle states in 4 He and 6 He. The patterns of entanglement emerging from different single-particle bases are compared, and possible links with the convergence of observables are explored, in particular, ground-state energies. The nuclear wave functions are obtained by performing active-space no-core configuration-interaction calculations using a two-body nucleon-nucleon interaction derived from chiral effective field theory. Entanglement measures within single-particle bases exhibiting different degrees of complexity are determined, in particular, harmonic oscillator (HO), Hartree-Fock (HF), natural (NAT) and variational natural (VNAT) bases. Specifically, single-orbital entanglement entropy, two-orbital mutual information, and negativity are studied. Results: The entanglement structures in 4 He and 6 He are found to be more localized within NAT and VNAT bases than within a HO basis for the optimal HO parameters we have worked with. In particular a core-valence structure clearly emerges from the full no-core calculation of 6 He. Here, the two-nucleon mutual information shows that the VNAT basis, which typically exhibits good convergence properties, effectively decouples the active and inactive spaces. Conclusions: Measures of one- and two-nucleon entanglement are found to be useful in analyzing the structure of nuclear wave functions, in particular the efficacy of basis states, and may provide useful metrics toward developing more efficient schemes for ab initio computations of the structure and reactions of nuclei, and quantum many-body systems more generally.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

A Many-Body Perspective of Nuclear Quantum Effects in Aqueous Clusters

Nuclear quantum effects play an important role in the structure and thermodynamics of aqueous systems. Here, by performing a many-body expansion with nuclear-electronic orbital (NEO) theory, we show that proton quantization can give rise to significant energetic contributions for many-body interactions spanning several molecules in single-point energy calculations of water clusters. Although zero-point motion produces a large increase in energy at the one-body level, nuclear quantum effects serve to stabilize higher-order molecular interactions. These results are significant because they demonstrate that nuclear quantum effects play a nontrivial role in many-body interactions of aqueous systems. Our approach also provides a pathway for incorporating nuclear quantum effects into water potential energy surfaces. The NEO approach is advantageous for many-body expansion analyses because it includes nuclear quantum effects directly in the energies.

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

Dynamic, symmetry-preserving, and hardware-adaptable circuits for quantum computing many-body states and correlators of the Anderson impurity model

We present a hardware-reconfigurable ansatz on N q -qubits for the variational preparation of many-body states of the Anderson impurity model (AIM) with N imp + N bath = N q /2 sites, which conserves total charge and spin z component within each variational search subspace. The many-body ground state of the AIM is determined as the minimum over all minima of O(N$^2_ q$) distinct charge-spin sectors. Hamiltonian expectation values are shown to require ω(N q ) < N meas. $\leqslant$ O(N imp N bath ) symmetry-preserving, parallelizable measurement circuits, each amenable to postselection. To obtain the one-particle impurity Green’s function we show how initial Krylov vectors can be computed via midcircuit measurement and how Lanczos iterations can be computed using the symmetry-preserving ansatz. For a single-impurity Anderson model with a number of bath sites increasing from one to seven, we show using numerical emulation that the ease of variational ground-state preparation is suggestive of linear scaling in circuit depth and subquartic scaling in optimizer complexity. We therefore expect that, combined with time-dependent methods for Green’s function computation, our ansatz provides a useful tool to account for electronic correlations on early fault-tolerant processors. Finally, with a view towards computing real materials properties of interest like magnetic susceptibilities and electron-hole propagators, we provide a straightforward method to compute many-body, time-dependent correlation functions using a combination of time evolution, midcircuit measurement-conditioned operations, and the Hadamard test.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dynamical topological phase realized in a trapped-ion quantum simulator

Nascent platforms for programmable quantum simulation offer unprecedented access to new regimes of far-from-equilibrium quantum many-body dynamics in almost isolated systems. Here achieving precise control over quantum many-body entanglement is an essential task for quantum sensing and computation. Extensive theoretical work indicates that these capabilities can enable dynamical phases and critical phenomena that show topologically robust methods to create, protect and manipulate quantum entanglement that self-correct against large classes of errors. However, so far, experimental realizations have been confined to classical (non-entangled) symmetry-breaking orders. In this work, we demonstrate an emergent dynamical symmetry-protected topological phase, in a quasiperiodically driven array of ten 171 Yb + hyperfine qubits in Quantinuum’s System Model H1 trapped-ion quantum processor. This phase shows edge qubits that are dynamically protected from control errors, cross-talk and stray fields. Crucially, this edge protection relies purely on emergent dynamical symmetries that are absolutely stable to generic coherent perturbations. Here, this property is special to quasiperiodically driven systems: as we demonstrate, the analogous edge states of a periodically driven qubit array are vulnerable to symmetry-breaking errors and quickly decohere. Our work paves the way for implementation of more complex dynamical topological orders that would enable error-resilient manipulation of quantum information.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Metasurface holographic optical traps for ultracold atoms

We propose metasurface holograms as a novel platform to generate optical trap arrays for cold atoms with high quality, efficiency, and thermal stability. We developed design and fabrication methods to create dielectric, phase-only metasurface holograms based on titanium dioxide. We experimentally demonstrated optical trap arrays of various geometries, including periodic and aperiodic configurations with dimensions ranging from 1D to 3D and up to a few hundred trap sites. We characterized the performance of the holographic metasurfaces in terms of the positioning accuracy, size and intensity uniformity of the generated traps, and power handling capability of the dielectric metasurfaces. Our proposed platform has great potential for enabling fundamental studies of quantum many-body physics, and quantum simulation and computation tasks. The compact form factor, passive nature, good power handling capability, and scalability of generating high-quality, large-scale arrays also make the metasurface platform uniquely suitable for realizing field-deployable devices and systems based on cold atoms.

42 ENGINEERING↗
DOE OSTI2024

Quantum computing for nuclear physics

Future quantum computers are anticipated to be able to perform simulations of quantum many-body systems and quantum field theories that lie beyond the capabilities of classical computation. This will lead to new insights and predictions for systems ranging from dense non-equilibrium matter, to low-energy nuclear structure and reactions, to high-energy collisions. I present an overview of digital quantum simulations in nuclear physics, with select examples relevant for studies of quark matter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Nearly-frustration-free ground state preparation

Solving for quantum ground states is important for understanding the properties of quantum many-body systems, and quantum computers are potentially well-suited for solving for quantum ground states. Recent work [1] has presented a nearly optimal scheme that prepares ground states on a quantum computer for completely generic Hamiltonians, whose query complexity scales as &#x03B4; &#x2212; 1 , i.e. inversely with their normalized gap. Here we consider instead the ground state preparation problem restricted to a special subset of Hamiltonians, which includes those which we term "nearly-frustration-free": the class of Hamiltonians for which the ground state energy of their block-encoded and hence normalized Hamiltonian &#x03B1; &#x2212; 1 H is within &#x03B4; y of -1, where &#x03B4; is the spectral gap of &#x03B1; &#x2212; 1 H and 0 &#x2264; y &#x2264; 1 . For this subclass, we describe an algorithm whose dependence on the gap is asymptotically better, scaling as &#x03B4; y / 2 &#x2212; 1 , and show that this new dependence is optimal up to factors of log &#x2061; &#x03B4; . In addition, we give examples of physically motivated Hamiltonians which live in this subclass. Finally, we describe an extension of this method which allows the preparation of excited states both for generic Hamiltonians as well as, at a similar speedup as the ground state case, for those which are nearly frustration-free.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Entanglement features of random neural network quantum states

Restricted Boltzmann machines (RBMs) are a class of neural networks that have been successfully employed as a variational ansatz for quantum many-body wave functions. Here, we develop an analytic method to study quantum many-body spin states encoded by random RBMs with independent and identically distributed complex Gaussian weights. By mapping the computation of ensemble-averaged quantities to statistical mechanics models, we are able to investigate the parameter space of the RBM ensemble in the thermodynamic limit. We discover qualitatively distinct wave functions by varying RBM parameters, which correspond to distinct phases in the equivalent statistical mechanics model. Notably, there is a regime in which the typical RBM states have near-maximal entanglement entropy in the thermodynamic limit, similar to that of Haar-random states. However, these states generically exhibit nonergodic behavior in the Ising basis, and do not form quantum state designs, making them distinguishable from Haar-random states.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Quantum utility in simulating the real-time dynamics of the Fermi–Hubbard model using superconducting quantum computers

The Fermi–Hubbard model is a fundamental model in condensed matter physics that describes strongly correlated electrons. On the other hand, quantum computers are emerging as powerful tools for exploring the complex dynamics of these quantum many-body systems. In this work, we demonstrate the quantum simulation of the one-dimensional Fermi–Hubbard model using IBM's superconducting quantum computers, employing over 100 qubits. We introduce a first-order Trotterization scheme and extend it to an optimized second-order Trotterization for the time evolution in the Fermi–Hubbard model, specifically tailored for the limited qubit connectivity of quantum architectures, such as IBM's platforms. Notably, both Trotterization approaches are scalable and maintain a constant circuit depth at each Trotter step, regardless of the qubit count, enabling us to precisely investigate the relaxation dynamics in the Fermi–Hubbard model by measuring the expectation value of the Néel observable (staggered magnetization) for time-evolved quantum states. Lastly, our successful measurement of expectation values in such large-scale quantum many-body systems, especially at longer time scales with larger entanglement, highlights the quantum utility of superconducting quantum platforms over conventional classical approximation methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

ExaTN: Scalable GPU-Accelerated High-Performance Processing of General Tensor Networks at Exascale

We present ExaTN (Exascale Tensor Networks), a scalable GPU-accelerated C++ library which can express and process tensor networks on shared- as well as distributed-memory high-performance computing platforms, including those equipped with GPU accelerators. Specifically, ExaTN provides the ability to build, transform, and numerically evaluate tensor networks with arbitrary graph structures and complexity. It also provides algorithmic primitives for the optimization of tensor factors inside a given tensor network in order to find an extremum of a chosen tensor network functional, which is one of the key numerical procedures in quantum many-body theory and quantum-inspired machine learning. Numerical primitives exposed by ExaTN provide the foundation for composing rather complex tensor network algorithms. We enumerate multiple application domains which can benefit from the capabilities of our library, including condensed matter physics, quantum chemistry, quantum circuit simulations, as well as quantum and classical machine learning, for some of which we provide preliminary demonstrations and performance benchmarks just to emphasize a broad utility of our library.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Once-in-a-lifetime encounter models for neutrino media: From coherent oscillations to flavor equilibration

Collective neutrino oscillations are typically studied using the lowest-order quantum kinetic equation, also known as the mean-field approximation. However, some recent quantum many-body simulations suggest that quantum entanglement among neutrinos may be important and may result in flavor equilibration of the neutrino gas. In this work, we develop new quantum models for neutrino gases in which any pair of neutrinos can interact at most once in their lifetimes. A key parameter of our models is γ = μ Δ z , where μ is the neutrino coupling strength, which is proportional to the neutrino density, and Δ z is the duration over which a pair of neutrinos can interact each time. Our models reduce to the mean-field approach in the limit γ → 0 and achieve flavor equilibration in time t ≫ ( γ μ ) − 1 . These models demonstrate the emergence of coherent flavor oscillations from the particle perspective and may help elucidate the role of quantum entanglement in collective neutrino oscillations. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Structured ground states of randomly interacting bosons

Bosonic degrees of freedom and their emergence as part of complex quantum many-body dynamics, symmetries, collective behavior, clustering, and phase transitions play an important role in modern studies of quantum systems. In this paper, we present a systematic study of many-boson systems governed by random interactions. Our findings show that ground states of randomly interacting bosons are not random, being dominated by a few collective configurations containing condensates of clusters.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Convergence and Quantum Advantage of Trotterized MERA for Strongly-Correlated Systems

Strongly-correlated quantum many-body systems are difficult to study and simulate classically. We recently proposed a variational quantum eigensolver (VQE) based on the multiscale entanglement renormalization ansatz (MERA) with tensors constrained to certain Trotter circuits. Here, we determine the scaling of computation costs for various critical spin chains which substantiates a polynomial quantum advantage in comparison to classical MERA simulations based on exact energy gradients or variational Monte Carlo. Algorithmic phase diagrams suggest an even greater separation for higher-dimensional systems. Hence, the Trotterized MERA VQE is a promising route for the efficient investigation of strongly-correlated quantum many-body systems on quantum computers. Furthermore, we show how the convergence can be substantially improved by building up the MERA layer by layer in the initialization stage and by scanning through the phase diagram during optimization. For the Trotter circuits being composed of single-qubit and two-qubit rotations, it is experimentally advantageous to have small rotation angles. We find that the average angle amplitude can be reduced considerably with negligible effect on the energy accuracy. Benchmark simulations suggest that the structure of the Trotter circuits for the TMERA tensors is not decisive; in particular, brick-wall circuits and parallel random-pair circuits yield very similar energy accuracies.

Miao, Qiang [Duke Quantum Center, Duke University,↗