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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Engineered thermalization and cooling of quantum many-body systems

We develop a scheme for engineering genuine thermal states in analog quantum simulation platforms by coupling local degrees of freedom to driven, dissipative ancilla pseudospins. We demonstrate the scheme in a many-body quantum spin lattice simulation setting. A Born-Markov master equation describing the dynamics of the many-body system is developed, and we show that if the ancilla energies are periodically modulated, with a carefully chosen hierarchy of timescales, one can effectively thermalize the many-body system. Through analysis of the time-dependent dynamical generator, we determine the conditions under which the true thermal state is an approximate dynamical fixed point for general system Hamiltonians. Finally, we evaluate the thermalization protocol through numerical simulation and discuss prospects for implementation on current quantum simulation hardware.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Wavefunction matching for solving quantum many-body problems

Ab initio calculations have an essential role in our fundamental understanding of quantum many-body systems across many subfields, from strongly correlated fermions to quantum chemistry and from atomic and molecular systems to nuclear physics. One of the primary challenges is to perform accurate calculations for systems where the interactions may be complicated and difficult for the chosen computational method to handle. Here we address the problem by introducing an approach called wavefunction matching. Wavefunction matching transforms the interaction between particles so that the wavefunctions up to some finite range match that of an easily computable interaction. This allows for calculations of systems that would otherwise be impossible owing to problems such as Monte Carlo sign cancellations. We apply the method to lattice Monte Carlo simulations of light nuclei, medium-mass nuclei, neutron matter and nuclear matter. We use high-fidelity chiral effective field theory interactions and find good agreement with empirical data. These results are accompanied by insights on the nuclear interactions that may help to resolve long-standing challenges in accurately reproducing nuclear binding energies, charge radii and nuclear-matter saturation in ab initio calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Quantum many-body physics from a gravitational lens

The past two decades have seen the emergence of remarkable interconnections among previously remotely related disciplines, such as condensed matter, nuclear physics, gravity and quantum information, fuelled both by experimental advances and by the new powerful theoretical methods offered by holographic duality. In this Review, we sample some recent developments in holographic duality in connection with quantum many-body dynamics. These include insights into strongly correlated phases without quasiparticles and their transport properties, quantum many-body chaos and the scrambling of quantum information. We also discuss recent progress in understanding the structure of holographic duality itself using quantum information, including a ‘local’ version of the duality, as well as the quantum error-correction interpretation of quantum many-body states with a gravity dual, and how such notions help to demonstrate the unitarity of black hole evaporation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Quantum many-body linear algebra, Hamiltonian moments, and a coupled-cluster inspired framework

Here, we propose a general strategy to develop quantum many-body approximations of primitives in linear algebra algorithms. As a practical example, we introduce a coupled-cluster inspired framework to produce approximate Hamiltonian moments and demonstrate its application in various linear algebra algorithms for ground state estimation. Through numerical examples, we illustrate the difference between the ground-state energies arising from quantum many-body linear algebra and those from the analogous many-body perturbation theory. Our results support the general idea of designing quantum many-body approximations outside of perturbation theory, providing a route to new algorithms and approximations.

Algorithms and data structure↗
DOE OSTI2022

Eigenstate thermalization and disappearance of quantum many-body scar states in weakly interacting fermion systems

The recent discovery of quantum many-body scar states has revealed the possibility of having states with low entanglement that violate the eigenstate thermalization hypothesis in nonintegrable systems. Eigenstates with low entanglement entropy are rare but naturally exist in the integrable system of free fermions. Here, we demonstrate analytically that these atypical states would be always eliminated when an arbitrary weak interaction is introduced between the fermions. In particular, we show that the probability of having a many-body scar state with entanglement entropy satisfying a sub-volume scaling law decreases double exponentially as the system size. Furthermore, our results provide a quantitative argument for the disappearance of scar states in interacting fermion systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Criticality and Phase Classification for Quadratic Open Quantum Many-Body Systems

Here we study the steady states of translation-invariant open quantum many-body systems governed by Lindblad master equations, where the Hamiltonian is quadratic in the ladder operators, and the Lindblad operators are either linear or quadratic and Hermitian. These systems are called quasifree and quadratic, respectively. We find that steady states of one-dimensional systems with finite-range interactions necessarily have exponentially decaying Green’s functions. For the quasifree case without quadratic Lindblad operators, we show that fermionic systems with finite-range interactions are noncritical for any number of spatial dimensions and provide bounds on the correlation lengths. Quasifree bosonic systems can be critical in D > 1 dimensions. Last, we address the question of phase transitions in quadratic systems and find that, without symmetry constraints beyond invariance under single-particle basis and particle-hole transformations, all gapped Liouvillians belong to the same phase.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Ab initio quantum many-body description of superconducting trends in the cuprates

Using a systematic ab initio quantum many-body approach that goes beyond low-energy models, we directly compute the superconducting pairing order and estimate the pairing gap of several doped cuprate materials and structures within a purely electronic picture. We find that we can correctly capture two well-known trends: the pressure effect, where the pairing order and gap increase with intra-layer pressure, and the layer effect, where the pairing order and gap vary with the number of copper-oxygen layers. From these calculations, we observe that the strength of superexchange and the covalency at optimal doping are the best descriptors for these trends. Our microscopic analysis further identifies that strong short-range spin fluctuations and multi-orbital charge fluctuations drive the development of the pairing order. Our work illustrates the possibility of a material-specific ab initio understanding of unconventional high-temperature superconducting materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

η-pairing in Hubbard models: From spectrum generating algebras to quantum many-body scars

In this work, we revisit the η-pairing states in Hubbard models and explore their connections to quantum many-body scars to discover a universal scars mechanism. η-pairing occurs due to an algebraic structure known as a spectrum generating algebra (SGA), giving rise to equally spaced towers of eigenstates in the spectrum. We generalize the original η-pairing construction and show that several Hubbard-like models on arbitrary graphs exhibit SGAs, including ones with disorder and spin-orbit coupling. We further define a restricted spectrum generating algebra (RSGA) and give examples of perturbations to the Hubbard-like models that preserve an equally spaced tower of the original model as eigenstates. The states of the surviving tower exhibit a subthermal entanglement entropy, and we analytically obtain parameter regimes for which they lie in the bulk of the spectrum, showing that they are exact quantum many-body scars. The RSGA framework also explains the equally spaced towers of eigenstates in several well-known models of quantum scars, including the Affleck-Kennedy-Lieb-Tasaki model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Provably efficient machine learning for quantum many-body problems

Classical machine learning (ML) provides a potentially powerful approach to solving challenging quantum many-body problems in physics and chemistry. However, the advantages of ML over traditional methods have not been firmly established. In this work, we prove that classical ML algorithms can efficiently predict ground-state properties of gapped Hamiltonians after learning from other Hamiltonians in the same quantum phase of matter. By contrast, under a widely accepted conjecture, classical algorithms that do not learn from data cannot achieve the same guarantee. We also prove that classical ML algorithms can efficiently classify a wide range of quantum phases. Extensive numerical experiments corroborate our theoretical results in a variety of scenarios, including Rydberg atom systems, two-dimensional random Heisenberg models, symmetry-protected topological phases, and topologically ordered phases.

Science & Technology - Other Topics↗
DOE OSTI2021

Quantum many-body simulations of the two-dimensional Fermi-Hubbard model in ultracold optical lattices

Understanding quantum many-body states of correlated electrons is one main theme in modern condensed-matter physics. Given that the Fermi-Hubbard model, the prototype of correlated electrons, was recently realized in ultracold optical lattices, it is highly desirable to have controlled numerical methodology to provide precise finite-temperature results upon doping to directly compare with experiments. Here, we demonstrate the exponential tensor renormalization group (XTRG) algorithm [Chen et al., Phys. Rev. X 8, 031082 (2018)], complemented by independent determinant quantum Monte Carlo, offers a powerful combination of tools for this purpose. XTRG provides full and accurate access to the density matrix and thus various spin and charge correlations, down to an unprecedented low temperature of a few percent of the tunneling energy. Finally, we observe excellent agreement with ultracold fermion measurements at both half filling and finite doping, including the sign-reversal behavior in spin correlations due to formation of magnetic polarons, and the attractive hole-doublon and repulsive hole-hole pairs that are responsible for the peculiar bunching and antibunching behaviors of the antimoments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Quantum many-body scars in a Landau level on a thin torus

We review a kinetically constrained pair-hopping model that arises within a Landau level in the quantum Hall effect. At filling ν = 1/3, the model exactly maps onto the so-called “PXP model,” a constrained model for the Rydberg atom chain that is numerically known to exhibit ETH-violating states in the middle of the spectrum or quantum many-body scars. Indeed, particular charge density wave configurations exhibit the same revivals seen in the PXP model. We generalize the mapping to fillings factors ν = p/(2p+1), and show that the model is equivalent to nonintegrable spin chains within particular constrained Krylov Hilbert spaces. These lead to new examples of quantum many-body scars which manifest as revivals and slow thermalization of particular charge density wave states. Finally, we investigate the stability of the quantum scars under certain Hamiltonian perturbations motivated by the fractional quantum Hall physics.

1-dimensional spin chains↗
DOE OSTI2020

Complex Langevin and other approaches to the sign problem in quantum many-body physics

In this work, we review the theory and applications of complex stochastic quantization to the quantum many-body problem. Along the way, we present a brief overview of a number of ideas that either ameliorate or in some cases altogether solve the sign problem, including the classic reweighting method, alternative Hubbard–Stratonovich transformations, dual variables (for bosons and fermions), Majorana fermions, density-of-states methods, imaginary asymmetry approaches, and Lefschetz thimbles. We discuss some aspects of the mathematical underpinnings of conventional stochastic quantization, provide a few pedagogical examples, and summarize open challenges and practical solutions for the complex case. Finally, we review the recent applications of complex Langevin to quantum field theory in relativistic and nonrelativistic quantum matter, with an emphasis on the nonrelativistic case.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Transformer quantum state: A multipurpose model for quantum many-body problems

Here, inspired by the advancements in large language models based on transformers, we introduce the transformer quantum state (TQS): a versatile machine learning model for quantum many-body problems. In sharp contrast to Hamiltonian/task specific models, TQS can generate the entire phase diagram, predict field strengths with experimental measurements, and transfer such a knowledge to new systems it has never been trained on before, all within a single model. With specific tasks, fine-tuning the TQS produces accurate results with small computational cost. Versatile by design, TQS can be easily adapted to new tasks, thereby pointing towards a general-purpose model for various challenging quantum problems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Quantum Many-Body Scars: A Quasiparticle Perspective

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

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Quantum textures of the many-body wavefunctions in magic-angle graphene

Interactions among electrons create novel many-body quantum phases of matter with wavefunctions that often reflect electronic correlation effects, broken symmetries, and novel collective excitations. A wide range of quantum phases has been discovered in MATBG, including correlated insulating, unconventional superconducting, and magnetic topological phases. The lack of microscopic information, including precise knowledge of possible broken symmetries, has thus far hampered our understanding of MATBG's correlated phases. Here we use high-resolution scanning tunneling microscopy to directly probe the wavefunctions of the correlated phases in MATBG. The squares of the wavefunctions of gapped phases, including those of the correlated insulators, pseudogap, and superconducting phases, show distinct patterns of broken symmetry with a √3 x √3 super-periodicity on the graphene atomic lattice that has a complex spatial dependence on the moiré superlattice scale. We introduce a symmetry-based analysis to describe our measurements of the wavefunctions of MATBG's correlated phases with a set of complex-valued local order parameters. For the correlated insulators in MATBG, at fillings of ±2 electrons per moiré unit cell relative to charge neutrality, we compare the observed quantum textures to those expected for proposed theoretical ground states. In typical MATBG devices, the textures of correlated insulators' wavefunctions closely match those of the theoretically proposed IKS order, while in ultra-low-strain samples our data has local symmetries like those of a T-IVC phase. Here, we also study the wavefunction of MATBG's superconducting state, revealing strong signatures of intervalley coherence that can only be distinguished from those of the insulator with our phase-sensitive measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Unification of finite symmetries in the simulation of many-body systems on quantum computers

Symmetry is fundamental in the description and simulation of quantum systems. Leveraging symmetries in classical simulations of many-body quantum systems can result in significant overhead due to the exponentially growing size of some symmetry groups as the number of particles increases. Quantum computers hold the promise of achieving exponential speedup in simulating quantum many-body systems; however, a general method for utilizing symmetries in quantum simulations has not yet been established. In this work, we present a unified framework for incorporating symmetry group transforms on quantum computers to simulate many-body systems. The core of our approach lies in the development of efficient quantum circuits for symmetry-adapted projection onto irreducible representations of a group or pairs of commuting groups. We provide resource estimations for common groups, including the cyclic and permutation groups. Our algorithms demonstrate the capability to prepare coherent superpositions of symmetry-adapted states and to perform quantum evolution across a wide range of models in condensed-matter physics and ab initio electronic structure in quantum chemistry. Specifically, we execute a symmetry-adapted quantum subroutine for small molecules in first-quantization on noisy hardware and demonstrate the emulation of symmetry-adapted quantum phase estimation for preparing coherent superpositions of quantum states in various irreducible representations of a symmetry group. In addition, we present a discussion of open problems regarding treating symmetries in digital quantum simulations of many-body systems, paving the way for future systematic investigations into leveraging symmetries quantumly for practical quantum advantage. The broad applicability and rigorous resource estimation for symmetry transformations make our framework appealing for achieving provable quantum advantage on fault-tolerant quantum computers, especially for symmetry-related properties.

quantum algorithms↗
DOE OSTI2025

Advancing Quantum Many-Body GW Calculations on Exascale Supercomputing Platforms

Advanced ab initio materials simulations face growing challenges as increasing systems and phenomena complexity requires higher accuracy, driving up computational demands. Quantum many-body GW methods are state-of-the-art for treating electronic excited states and couplings but often hindered due to the costly numerical complexity. Here, we present innovative implementations of advanced GW methods within the BerkeleyGW package, enabling large-scale simulations on Frontier and Aurora exascale platforms. Our approach demonstrates exceptional versatility for complex heterogeneous systems with up to 17,574 atoms, along with achieving true performance portability across GPU architectures. We demonstrate excellent strong and weak scaling to thousands of nodes, reaching double-precision core-kernel performance of 1.069 ExaFLOP/s on Frontier (9,408 nodes) and 707.52 PetaFLOP/s on Aurora (9,600 nodes), corresponding to 59.45% and 48.79% of peak, respectively. Our work demonstrates a breakthrough in utilizing exascale computing for quantum materials simulations, delivering unprecedented predictive capabilities for rational designs of future quantum technologies.

Zhang, Benran [University of Southern California, ↗