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At least 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
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

Compressing Hamiltonians with ab initio downfolding for simulating strongly-correlated materials on quantum computers

The accurate first-principles description of strongly correlated materials is an important and challenging problem in condensed matter physics. Ab initio downfolding has emerged as a way of deriving compressed many-body Hamiltonians that maintain the essential physics of strongly correlated materials. The solution of these material-specific models is still exponentially difficult to generate on classical computers, but quantum algorithms allow for a significant speed-up in obtaining the ground states of these compressed Hamiltonians. Here, we demonstrate that using quantum algorithms to obtain the properties of downfolded Hamiltonians can indeed yield high-fidelity solutions. By combining ab initio downfolding and variational quantum eigensolvers, we correctly predict the antiferromagnetic state of one-dimensional cuprate Ca 2 Cu O 3 , the excitonic ground state of monolayer W Te 2 , and the charge-ordered state of correlated metal Sr VO 3 . Numerical simulations using a classical tensor network implementation of variational quantum eigensolvers allow us to simulate large models with up to 54 qubits and encompassing up to four bands in the correlated subspace, which is indicative of the complexity that our framework can address. Through these methods we demonstrate the potential of classical preoptimization and downfolding techniques for enabling efficient materials simulation using quantum algorithms.

Alvertis, Antonios M. [NASA, Ames; LBNL, Berkeley]↗
DOE OSTI2020

Ab initio self-energy embedding for the photoemission spectra of NiO and MnO

The accurate ab initio simulation of periodic solids with strong correlations is one of the grand challenges of condensed matter. While mature methods exist for weakly correlated solids, the ab initio description of strongly correlated systems is an active field of research. In this work, we show results for the single-particle spectral function of the two correlated $\textit{d}$-electron solids NiO and MnO from self-energy embedding theory. Unlike earlier work, the theory does not use any adjustable parameters and is fully ab initio, while being able to treat both the strong correlation and the nonlocal screening physics of these materials. Here, we derive the method, discuss aspects of the embedding and choices of physically important orbitals, and compare our results to x-ray and angle-resolved photoemission spectroscopy as well as bremsstrahlung-isochromat spectroscopy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Ultrafast laser-driven many-body dynamics and Kondo coherence collapse

Ultrafast laser pulse has provided a systematic way to inspect the dynamics of electrons in condensed matter systems. In this paper, by means of time-dependent density matrix renormalization group, we study an ultrafast laser-driven Kondo lattice model, in which conduction electrons are strongly coupled with magnetically local moments. The single-particle spectral function due to strong correlation effects and photon emission in the nonequilibrium states under laser driving are calculated. We find laser field excited collective doublon-hole pairs and an associated transient melting of Kondo coherence phase, signifying the collapse of Kondo energy gap. Moreover, we show that the photon emission, induced by a strong laser field, exhibits a different intensity characteristics than in the equilibrium Kondo insulator, which could be explained by the Kondo collapse and related suppression of both intraband and interband contribution in Kondo melting liquid. This theoretical insight is accessible with time- and angle-resolved photoemission spectroscopy and high-harmonic generation spectroscopy and will stimulate the investigation of nonequilibrium dynamics and nonlinear phenomenon in heavy fermion systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Emergent anomalies and generalized Luttinger theorems in metals and semimetals

Luttinger's theorem connects a basic microscopic property of a given metallic crystalline material, the number of electrons per unit cell, to the volume, enclosed by its Fermi surface, which defines its low-energy observable properties. Such statements are valuable since, in general, deducing a low-energy description from microscopics, which may perhaps be regarded as the main problem of condensed matter theory, is far from easy. In this paper, we present a unified framework which allows one to discuss Luttinger theorems for ordinary metals as well as closely analogous exact statements for topological (semi)metals, whose low-energy description contains either discrete points or continuous line nodes. This framework is based on the 't Hooft anomaly of the emergent charge conservation symmetry at each point on the Fermi surface, a concept recently proposed by Else et al. Here we find that the Fermi surface codimension p plays a crucial role for the emergent anomaly. For odd p, such as ordinary metals (p = 1) and magnetic Weyl semimetals (p = 3), the emergent symmetry has a generalized chiral anomaly. For even p, such as graphene and nodal line semimetals (both with p = 2), the emergent symmetry has a generalized parity anomaly. When restricted to microscopic symmetries, such as U(1) and lattice symmetries, the emergent anomalies imply (generalized) Luttinger theorems, relating Fermi surface volume to various topological responses. The corresponding topological responses are the charge density for p = 1, Hall conductivity for p = 3, and polarization for p = 2. As a by-product of our results, we clarify exactly what is anomalous about the surface states of nodal line semimetals.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Quantum Hall effect in a Weyl-Hubbard model: Interplay between topology and correlation

The interplay between topology and electronic correlations offer a rich avenue for discovering emergent quantum phenomena in condensed matter systems. Here, in this work, starting from the Weyl-Hubbard model, we investigate the quantum Hall effect to explore the consequence of onsite Hubbard repulsion on nontrivial Weyl band topology in the presence of an external magnetic field. Within the Gutzwiller projected wavefunction method, we find the system to undergo multiple topological phase transitions by tuning on-site Coulomb interaction, including two distinct Weyl phases with different numbers of Weyl node pairs and a trivial narrow band insulator. Crucially, these two Weyl phases may be identified by the sign of their chiral Landau levels. The possible experimental signature of these topological phases and correlation effects is provided by the magnetic-field dependent quantum Hall conductivity within the Kubo response theory.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Chiral kinematic theory and converse vortical effects

Response theories in condensed matter typically describe the response of an electron fluid to external electromagnetic fields, while perturbations on neutral particles are often designed to mimic such fields. Here, we study the response of fermions to a space-time-dependent velocity field, thereby sidestepping the issue of gauge charge. First, we use a semiclassical chiral kinematic theory to obtain the local density of current and extract the orbital magnetization. The theory immediately predicts a "converse vortical effect," defined as an orbital magnetization driven by linear velocity. It receives contributions from magnetic moments on the Fermi surface and the Berry curvature of the occupied bands. Then, transcending semiclassics via a complementary Kubo formalism reveals that the uniform limit of a clean system receives only the Berry curvature contribution while other limits sense the Fermi surface magnetic moments too. We propose CoSi as a candidate material and suggest magnetometry of a sample under a thermal gradient to detect the effect. Overall, our study sheds light on the effects of a space-time-dependent velocity field on electron fluids and paves the way for exploring quantum materials using new probes and perturbations.

Chen, Kai↗
DOE OSTI2025

Detecting axion dynamics on the surface of magnetic topological insulators

Axions, initially proposed to solve the strong CP problem, have recently gained attention in condensed matter physics, particularly in topological insulators. However, detecting axion dynamics has proven challenging, with no experimental confirmations to date. In this paper, we identify the surface of magnetic topological insulators as an ideal platform for observing axion dynamics. The vanishing bulk gap at the surface allows for order O(1) variations in the axion field, making the detection of axionlike phenomena more feasible. In contrast, these phenomena are strongly suppressed in the bulk due to the small magnetic exchange gap. We investigate two-photon decay as a signature of axion dynamics and calculate the branching ratio using a perturbative approach. Our findings reveal that the photon flux emitted from the surface is in plane and orders of magnitude larger than that from the bulk, making it detectable with modern microwave technology. We also discuss potential material platforms for detecting axion two-photon decay and strategies to enhance the signal-to-noise ratio.

Gao, Zhi-Qiang↗
DOE OSTI2025

Charge density waves in the 2.5-dimensional quantum heterostructure

Charge density wave (CDW) and their interplay with correlated and topological quantum states are at the forefront of condensed matter research. The 4H b -TaS 2 is a CDW ordered quantum heterostructure that is formed by alternative stacking of Mott insulating 1T-TaS 2 and Ising superconducting 1H-TaS 2 . While the $\sqrt{13}$ ×$\sqrt{13}$ and 3 × 3 CDWs have been respectively observed in the bulk 1T-TaS 2 and 2H-TaS 2 , the CDWs and their pivotal role for unconventional superconductivity in the 4⁢Hb-TaS 2 remain unsolved. In this Letter, we reveal the two-dimensional (2D) $\sqrt{13}$ ×$\sqrt{13}$ chiral CDW in the 1T layers and intraunit cell coupled 2D 2 × 2 CDW in the 1H and 1H' layers of 4⁢H b -TaS 2 . Here, our results establish 4⁢H b -TaS 2 a 2.5D quantum heterostructure, where 2D quantum states emerge from 3D crystalline structure.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Extracting free-space observables from trapped interacting clusters

The energy spectrum of two short-range interacting particles in a harmonic potential trap has previously been related to free-space scattering phase shifts. But the existing formula for systems with a nonzero interaction range is exact only in the limit of an infinitely shallow trap. Here I provide a systematically improved formula—describing the low-energy dynamics—that enables the use of finite traps. This paves the way for extracting nuclear scattering phase shifts from ab initio nuclear many-body structure calculations, a long-sought goal in nuclear physics. In this work, the derivation establishes effective field theory as a powerful framework for studying the connection between structure information of a trapped system (with two or more subclusters) and continuum physics in the fields of both nuclear and condensed-matter physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Entanglement entropy, single-particle occupation probabilities, and short-range correlations

For quantum many-body systems with short-range correlations (SRCs), the intimate relationship between their magnitude, the behavior of the single-particle occupation probabilities at momenta larger than the Fermi momentum, and the entanglement entropy is a new qualitative aspect not studied and exploited yet. A large body of recent condensed matter studies indicates that the time evolution of the entanglement entropy describes the nonequilibrium dynamics of isolated and strongly interacting many-body systems, in a manner similar to the Boltzmann entropy, which is strictly defined for dilute and weakly interacting many-body systems. Both theoretical and experimental studies in nuclei and cold atomic gases have shown that the fermion momentum distribution has a generic behavior n(k)=C/k 4 at momenta larger than the Fermi momentum, due to the presence of SRCs, with approximately 20% of the particles having momenta larger than the Fermi momentum. Further, the presence of the long momentum tails in the presence of SRCs changes the textbook relation between the single-particle kinetic energy and occupation probabilities, n mf ⁡(k) = 1/{1+ exp ⁡β[ϵ⁡(k)-μ]} for momenta very different form the Fermi momentum, particularly for dynamics processes. SRCs induced high-momentum tails of the single-particle occupation probabilities increase the entanglement entropy of fermionic systems, which in its turn affects the dynamics of many nuclear reactions, such as heavy-ion collisions and nuclear fission.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Quantum simulations of SO(5) many-fermion systems using qudits

The structure and dynamics of many-body systems are the result of a delicate interplay between underlying interactions. Fermionic pairing, for example, plays a central role in various physical systems, ranging from condensed matter to nuclear systems, where it can lead to collective phenomena such as superconductivity and superfluidity. In atomic nuclei, the interplay between pairing and particle-hole interactions leads to a high degree of complexity and intricate entanglement structures. Despite this apparent complexity, symmetries emerge and manifest themselves in observable regular patterns. These symmetries and their breakings have long been used to determine relevant degrees of freedom and simplify classical descriptions of many-body systems. Here, this work explores the potential utility of quantum computers with arrays of qudits in simulating interacting fermionic systems, when the qudits can naturally map the relevant degrees of freedom determined by an underlying symmetry group. The Agassi model of fermions interacting via particle-hole and pairing interactions is based on an underlying so(5) algebra. Such systems can intuitively be partitioned into pairs of modes with five basis states, which thus naturally map to arrays of d = 5 qudits (qu5its). Classical noiseless simulations of the time evolution of systems with up to twelve qu5its are performed, by implementing quantum circuits that are developed herein, using PYTHON codes invoking Google's CIRQ software. The resource requirements of the qu5it circuits are analyzed and compared with two different mappings to qubit systems: a physics-aware Jordan-Wigner mapping requiring four qubits per mode pair and a state-to-state mapping requiring three qubits per mode pair. While the dimensionality of Hilbert spaces in mappings to qu5it systems are less than those for the corresponding qubit systems, the number of entangling operations, depending on the available hardware, can either be greater or smaller than for the physics-aware Jordan-Wigner mapping. The state-to-state mapping, while having a smaller Hilbert space than Jordan-Wigner mappings, appears to be the least efficient in gate counts. Further, a previously unknown sign problem has been identified from Trotterization errors in time evolving high-energy excitations. There appear to be advantages in employing quantum computers with arrays of qudits to perform simulations of many-body dynamics that exploit the role of underlying symmetries, specifically in lowering the required quantum resources and in reducing anticipated errors that take the simulation out of the physical space. If the necessary entangling gates are not directly supported by the hardware, physics-aware mappings to qubits may, however, be advantageous for other aspects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Liouvillian dynamics of the open Schwinger model: String breaking and kinetic dissipation in a thermal medium

Understanding the dynamics of bound state formation is one of the fundamental questions in confining quantum field theories such as Quantum Chromodynamics (QCD). One hadronization mechanism that has garnered significant attention is the breaking of a string initially connecting a fermion and an antifermion. Deepening our understanding of real-time string-breaking dynamics with simpler, lower dimensional models like the Schwinger model can improve our understanding of the hadronization process in QCD and other confining systems found in condensed matter and statistical systems. Here in this paper, we consider the string-breaking dynamics within the Schwinger model and investigate its modification inside a thermal medium, treating the Schwinger model as an open quantum system coupled to a thermal environment. Within the regime of weak coupling between the system and environment, the real-time evolution of the system can be described by a Lindblad evolution equation. We analyze the Liouvillian gaps of this Lindblad equation and the time dependence of the system’s von Neumann entropy. We observe that the late-time relaxation rate decreases as the environment correlation length increases. Moreover, when the environment correlation length is infinite, the system exhibits two steady states, one in each of the sectors with definite charge-conjugation-parity (CP) quantum numbers. For parameter regimes where an initial string breaks in vacuum, we observe a delay of the string breaking in the medium, due to kinetic dissipation effects. Conversely, in regimes where an initial string remains intact in vacuum time evolution, we observe string breaking (melting) in the thermal medium. We further discuss how the Liouvillian dynamics of the open Schwinger model can be simulated on quantum computers and provide an estimate of the associated Trotter errors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Symmetry Breaking and Error Correction in Open Quantum Systems

Symmetry-breaking transitions are a well-understood phenomenon of closed quantum systems in quantum optics, condensed matter, and high energy physics. However, symmetry breaking in open systems is less thoroughly understood, in part due to the richer steady-state and symmetry structure that such systems possess. For the prototypical open system—a Lindbladian—a unitary symmetry can be imposed in a “weak” or a “strong” way. We characterize the possible $\mathbb{Z}_n$ symmetry-breaking transitions for both cases. In the case of $\mathbb{Z}_2$, a weak-symmetry-broken phase guarantees at most a classical bit steady-state structure, while a strong-symmetry-broken phase admits a partially protected steady-state qubit. Viewing photonic cat qubits through the lens of strong-symmetry breaking, we show how to dynamically recover the logical information after any gap-preserving strong-symmetric error; such recovery becomes perfect exponentially quickly in the number of photons. Further, our study forges a connection between driven-dissipative phase transitions and error correction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

de Gennes Narrowing and Relationship between Structure and Dynamics in Self-Organized Ion-Beam Nanopatterning

Investigating the relationship between structure and dynamical processes is a central goal in condensed matter physics. Perhaps the most noted relationship between the two is the phenomenon of de Gennes narrowing, in which relaxation times in liquids are proportional to the scattering structure factor. Here, a similar relationship is discovered during the self-organized ion-beam nanopatterning of silicon using coherent x-ray scattering. However, in contrast to the exponential relaxation of fluctuations in classic de Gennes narrowing, the dynamic surface exhibits a wide range of behaviors as a function of the length scale, with a compressed exponential relaxation at lengths corresponding to the dominant structural motif—self-organized nanoscale ripples. These behaviors are reproduced in simulations of a nonlinear model describing the surface evolution. Our team suggests that the compressed exponential behavior observed here is due to the morphological persistence of the self-organized surface ripple patterns which form and evolve during ion-beam nanopatterning.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

Electron-phonon ( e - ph ) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and metal-insulator transitions. First-principles approaches enable accurate calculations of e - ph interactions in a wide range of solids. However, they remain an open challenge in correlated electron systems (CES), where density functional theory often fails to describe the ground state. Therefore reliable e - ph calculations remain out of reach for many transition metal oxides, high-temperature superconductors, Mott insulators, planetary materials, and multiferroics. Here we show first-principles calculations of e - ph interactions in CES, using the framework of Hubbard-corrected density functional theory ( DFT + U ) and its linear response extension ( DFPT + U ), which can describe the electronic structure and lattice dynamics of many CES. We showcase the accuracy of this approach for a prototypical Mott system, CoO, carrying out a detailed investigation of its e - ph interactions and electron spectral functions. While standard DFPT gives unphysically divergent and short-ranged e - ph interactions, DFPT + U is shown to remove the divergences and properly account for the long-range Fröhlich interaction, allowing us to model polaron effects in a Mott insulator. Our work establishes a broadly applicable and affordable approach for quantitative studies of e - ph interactions in CES, a novel theoretical tool to interpret experiments in this broad class of materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Topology by Dissipation: Majorana Bosons in Metastable Quadratic Markovian Dynamics

Majorana bosons, that is, tight bosonic analogs of the Majorana fermionic quasiparticles of condensed-matter physics, are forbidden for gapped free bosonic matter within a standard Hamiltonian scenario. We show how the interplay between dynamical metastability and nontrivial bulk topology makes their emergence possible in noninteracting bosonic chains undergoing Markovian dissipation. This leads to a distinctive form of topological metastability, whereby a conserved Majorana boson localized on one edge is paired, in general, with a symmetry generator localized on the opposite edge. We argue that Majorana bosons are robust against disorder and identifiable by signatures in the zero-frequency steady-state power spectrum. Our results suggest that symmetry-protected topological phases for free bosons may arise in transient metastable regimes, which persist over practical timescales.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Correlated States of 2D Electrons near the Landau Level Filling ν = 1 / 7

The ground state of two-dimensional electron systems (2DESs) at low Landau level filling factors ( ν ≲ 1 / 6 ) has long been a topic of interest and controversy in condensed matter. Following the recent breakthrough in the quality of ultrahigh-mobility GaAs 2DESs, we revisit this problem experimentally and investigate the impact of reduced disorder. In a GaAs 2DES sample with density n = 6.1 × 10 10 / cm 2 and mobility μ = 25 × 10 6 cm 2 / V s , we find a deep minimum in the longitudinal magnetoresistance ( R x x ) at ν = 1 / 7 when T ≃ 104 mK . There is also a clear sign of a developing minimum in R x x at ν = 2 / 13 . While insulating phases are still predominant when ν ≲ 1 / 6 , these minima strongly suggest the existence of fractional quantum Hall states at filling factors that comply with the Jain sequence ν = p / ( 2 m p ± 1 ) even in the very low Landau level filling limit. The magnetic-field-dependent activation energies deduced from the relation R x x ∝ e E A / 2 k T corroborate this view and imply the presence of pinned Wigner solid states when ν ≠ p / ( 2 m p ± 1 ) . Similar results are seen in another sample with a lower density, further generalizing our observations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗