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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Spatial Signatures of Electron Correlation in Least-Squares Tensor Hypercontraction

Least Squares Tensor Hypercontraction (LS-THC) has received some attention in recent years as an approach to reduce the significant computational costs of wavefunc- tion based methods in quantum chemistry. However, previous work has demonstrated that the LS-THC factorization performs disproportionately worse in the description of wavefunction components (e.g. cluster amplitudes T 2 ) than Hamiltonian compo- nents (e.g. electron repulsion integrals (pq|rs)). This work develops novel theoretical methods to study the source of these errors in the context of the real-space T 2 kernel, and reports, for the first time, the existence of a “correlation feature” in the errors of the LS-THC representation of the “exchange-like” correlation energy EX and T 2 that is remarkably consistent across ten molecular species, three correlated wavefunctions, and four basis sets. This correlation feature portends the existence of a “pair-point kernel” missing in the usual LS-THC representation of the wavefunction, which critically depends upon pairs of grid points situated close to atoms and with inter-pair distances between one and two Bohr radii. These findings point the way for future LS-THC developments to address these shortcomings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Adiabatic quantum decoherence in many non-interacting subsystems induced by the coupling with a common boson bath

Highlights: • System–environment quantum correlation: a main solid state NMR decoherence channel. • Non-separable system–environment model yields realistic spin decoherence rates. • New open quantum system approach explains irreversible decay of refocused NMR echoes. • Adiabatic quantum decoherence is inherently irreversible and eigen-selective. This work addresses adiabatic quantum decoherence of many-body spin systems coupled with a boson field in the framework of open quantum systems theory. We generalize the traditional spin-boson model by considering a system–environment interaction Hamiltonian that represents a partition of non-interacting subsystems and highlights the collective correlation that appears exclusively due to the coupling with a common environment. Remarkably, this simple, exactly solvable model encompasses relevant aspects of a many-body open quantum system and features the subtle quantum effects that arise when the size scales up to a macroscopic level. We derive an analytical expression for the time dependence of the density matrix elements (in the preferred basis) without assuming coarse-graining. The resulting decoherence function is eigen-selective and is a complex exponential whose exponent has a real part that introduces a decay similar to that in the spin-boson model. On the contrary, the imaginary part depends on the quantum numbers and geometry of the whole partition and does not reflect the system temperature. Motivated by decoherence in solid-state NMR, and in search of realistic numerical estimations, we apply the theoretical results to a partition of dipole-coupled spin pairs in contact with a common phonon bath, using typical parameters of hydrated salts. The proposal allows estimating the decoherence time scale in terms of the system physical constants: sound velocity and eigenvalue distribution width. As a significant novelty, the decoherence function phase depends on the eigenvalue distribution throughout the sample. It plays the leading role, overshadowing the mechanism associated with the bath thermal state. Finally, we apply the formalism to describe decoherence in the “magic echo” NMR reversal experiment. We find that the system–environment correlation explains the origin of irreversibility, and both the decoherence rate value and its dependence on the dipolar frequency, are remarkably similar to the experiment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

First-principles coupled cluster theory of the electronic spectrum of transition metal dichalcogenides

The electronic properties of two-dimensional transition metal dichalcogenides (2D TMDs) have attracted much attention during the last decade. Here we show how a diagrammatic ab initio coupled cluster singles and doubles (CCSD) treatment paired with a careful thermodynamic limit extrapolation in two dimensions can be used to obtain converged band gaps for monolayer materials in the MoS 2 family. We find CCSD gaps to lie in the upper range of the spread of $\textit{GW}$ approximation based on density functional theory (DFT) simulations, and also find slightly higher effective hole masses compared to previous reports. We also investigate the ability of CCSD to describe trion states, finding a reasonable qualitative structure, but poor excitation energies due to the lack of screening of three-particle excitations in the effective Hamiltonian. Our study provides an independent high-level benchmark of the role of many-body effects in 2D TMDs and showcases the potential strengths and weaknesses of diagrammatic coupled cluster approaches for realistic materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Emergent interaction-induced topology in Bose-Hubbard ladders

We investigate the quantum many-body dynamics of bosonic atoms hopping in a two-leg ladder with strong on-site contact interactions. We observe that when the atoms are prepared in a staggered pattern with pairs of atoms on every other rung, singlon defects, i.e., rungs with only one atom, can localize due to an emergent topological model, even though the underlying model in the absence of interactions admits only topologically trivial states. This emergent topological localization results from the formation of a zero-energy edge mode in an effective lattice formed by two adjacent chains with alternating strong and weak hoping links (Su-Schrieffer-Heeger chains) and opposite staggering which interface at the defect position. Our findings open the opportunity to dynamically generate nontrivial topological behaviors without the need for complex Hamiltonian engineering. Published by the American Physical Society 2025

Wellnitz, David (ORCID:0000000349788938)↗
DOE OSTI2020

Bogoliubov Fermi surfaces in spin-$\frac{1}{2}$ systems: Model Hamiltonians and experimental consequences

Bogoliubov Fermi surfaces (BFSs) are topologically protected regions of zero energy excitations in a superconductor whose dimension equals that of the underlying normal state Fermi surface. Examples of Hamiltonians exhibiting this “ultranodal” phase are known to preserve charge-conjugation ($\textit{C}$) and parity ($\textit{P}$) but break time-reversal ($\textit{T}$). In this work, we provide examples of model Hamiltonians that do not necessarily preserve this symmetry pattern but have well-defined sign-changing Pfaffians yielding BFSs. While their topological character has not been recognized previously, some of the models we present have been extensively studied in prior literature. Here, we further examine thermodynamic and electronic properties arising from the ultranodal state. In particular, we study the effect of a weak Zeeman field close to the topological transition and propose distinguishing features of BFSs using residual specific heat and tunneling conductance. Our calculation of the superfluid density in a toy multiband model indicates a window of interband pairing strength where BFSs are stable with a positive superfluid density. We also present additional signatures of BFSs in spin-polarized spectral weight and total magnetization measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Subspace recursive Fermi-operator expansion strategies for large-scale DFT eigenvalue problems on HPC architectures

Quantum mechanical calculations for material modeling using Kohn–Sham density functional theory (DFT) involve the solution of a nonlinear eigenvalue problem for N smallest eigenvector-eigenvalue pairs, with N proportional to the number of electrons in the material system. Here, these calculations are computationally demanding and have asymptotic cubic scaling complexity with the number of electrons. Large-scale matrix eigenvalue problems arising from the discretization of the Kohn–Sham DFT equations employing a systematically convergent basis traditionally rely on iterative orthogonal projection methods, which are shown to be computationally efficient and scalable on massively parallel computing architectures. However, as the size of the material system increases, these methods are known to incur dominant computational costs through the Rayleigh–Ritz projection step of the discretized Kohn–Sham Hamiltonian matrix and the subsequent subspace diagonalization of the projected matrix. This work explores the potential of polynomial expansion approaches based on recursive Fermi-operator expansion as an alternative to the subspace diagonalization of the projected Hamiltonian matrix to reduce the computational cost. Subsequently, we perform a detailed comparison of various recursive polynomial expansion approaches to the traditional approach of explicit diagonalization on both multi-node central processing unit and graphics processing unit architectures and assess their relative performance in terms of accuracy, computational efficiency, scaling behavior, and energy efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Quadrupolar interactions between acceptor pairs in $\mathcal{p}$-doped semiconductors

Here, we consider the interaction between acceptor pairs in doped semiconductors in the limit of large interacceptor separation relevant for low doping densities. Modeling individual acceptors via the spherical model of Baldereschi and Lipari, we calculate matrix elements of the quadrupole tensor between the four degenerate ground states and show that the acceptor has a nonzero quadrupole moment. As a result, the dominant contribution to the large-separation acceptor-acceptor interaction comes from direct (charge-density) terms rather than exchange terms. The quadrupole is the leading nonzero moment, so the electric quadrupole-quadrupole interaction dominates for large separation. We calculate the matrix elements of the quadrupole-quadrupole interaction Hamiltonian in a product-state basis and diagonalize, obtaining a closed-form expression for the energies and degeneracies of the sixteen-state energy spectrum. All dependence on material parameters enters via an overall prefactor, resulting in surprisingly simple and universal results. This simplicity is due, in part, to a mathematical happenstance, the nontrivial vanishing of a particular Wigner 6-$\mathcal{j}$ symbol, $^\{\frac{^2_3}{\small2} \frac{^2_3}{\small2} \frac{^2_3}{\small2}$$^\}$ = 0. Results are relevant to the control of two-qubit interactions in quantum computing implementations based on acceptor spins, as well as calculations of the thermodynamic properties of insulating $\mathcal{p}$-type semiconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Many-Body Scars as a Group Invariant Sector of Hilbert Space

We present a class of Hamiltonians H for which a sector of the Hilbert space invariant under a Lie group G, which is not a symmetry of H, possesses the essential properties of many-body scar states. These include the absence of thermalization and the “revivals” of special initial states in time evolution. Here, a particular class of examples concerns interacting spin-1/2 fermions on a lattice consisting of N sites (it includes deformations of the Fermi-Hubbard model as special cases), and we show that it contains two families of N + 1 scar states. One of these families, which was found in recent literature, comprises the well-known η-pairing states. We find another family of scar states that is U(N) invariant. Both families and most of the group-invariant scar states produced by our construction, in general, give rise to the off-diagonal long range order, which survives at high temperatures and is insensitive to the details of the dynamics. Such states could be used for reliable quantum information processing because the information is stored nonlocally and thus cannot be easily erased by local perturbations. In contrast, other scar states we find are product states, which could be easily prepared experimentally. The dimension of scar subspace is directly controlled by the choice of group G and can be made exponentially large.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Syncopated dynamical decoupling to suppress crosstalk in quantum circuits

Theoretically understanding and experimentally characterizing and modifying the underlying Hamiltonian of a quantum system is of utmost importance in achieving high-fidelity quantum gates for quantum computing. Here, in this work, we explore the use of dynamical decoupling (DD) in characterizing and suppressing undesired two-qubit couplings as well as the underlying single-qubit decoherence, both significant hurdles to achieving precise quantum control and realizing quantum computing on many hardware prototypes. Through discrete search of DD sequences, we identify sequences that protect against decoherence and selectively target unwanted two-qubit interactions of general form. On a transmon-qubit-based superconducting quantum device, we identify separate white and 1/𝑓 noise components underlying the single-qubit decoherence and a static ZZ coupling between pairs of qubits. A family of syncopated DD sequences is found and their efficiency is demonstrated in two-qubit benchmarking experiments. The syncopated decoupling technique significantly boosts performance in a realistic algorithmic quantum circuit.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Jordan–Wigner Transformation for the Description of Strong Correlation in Fermionic Systems

Seniority is a useful way of organizing Hilbert space for strongly correlated systems. The exact zero-seniority wave function, doubly occupied configuration interaction (DOCI), provides accurate results (given the right orbitals) for many strongly correlated electronic systems but has a combinatorial computational cost. In many cases, pair coupled cluster doubles provide a polynomial-cost approximation that closely reproduces the energies of DOCI, but it breaks down in some cases and, as shown herein, it does not provide particularly good density matrices. In this article, we demonstrate that by using the Jordan–Wigner transformation to turn the seniority zero problem back into a Fermionic one, we can provide mean-field variational results of DOCI quality for the Hubbard model and a few small molecular dissociation examples, with polynomial cost, both for the energies and for density matrices, all while being protected from collapse. This success is rooted in the proof we provide, showing that the Hartree–Fock wave function on the Jordan–Wigner-transformed Hamiltonian transforms back to variational coupled cluster doubles in the seniority zero representation, but restricted to have determinant rather than permanent amplitude coefficients, without compromising its overall accuracy.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Krylov spaces for truncated spectrum methodologies

We propose herein an extension of truncated spectrum methodologies, a nonperturbative numerical approach able to elucidate the low energy properties of quantum field theories. TSMs, in their various flavors, involve a division of a computational Hilbert space, H , into two parts, one part, H 1 that is “kept” for the numerical computations, and one part, H 2 , that is discarded or “truncated.” Even though H 2 is discarded, truncated spectrum methodologies will often try to incorporate the effects of H 2 in some effective way. In these terms, we propose to keep the dimension of H 1 small. We pair this choice of H 1 with a Krylov subspace iterative approach able to take into account the effects of H 2 . This iterative approach can be taken to arbitrarily high order and so offers the ability to compute quantities to arbitrary precision. In many cases it also offers the advantage of not needing an explicit UV cutoff. To compute the matrix elements that arise in the Krylov iterations, we employ a Feynman diagrammatic representation that is then evaluated with Monte Carlo techniques. Each order of the Krylov iteration is variational and is guaranteed to improve upon the previous iteration. The first Krylov iteration is akin to the next-to-leading order approach of Elias-Miró [NLO renormalization in the Hamiltonian truncation, ]. To demonstrate this approach, we focus on the ( 1 + 1 d )-dimensional ϕ 4 model and compute the bulk energy and mass gaps in both the Z 2 -broken and unbroken sectors. We estimate the critical ϕ 4 coupling in the broken phase to be g c = 0.2645 ± 0.002 . Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Avalanches and many-body resonances in many-body localized systems

Here we numerically study both the avalanche instability and many-body resonances in strongly disordered spin chains exhibiting many-body localization (MBL). Finite-size systems behave like MBL within the MBL regimes, which we divide into the asymptotic MBL phase and the finite-size MBL regime; the latter regime is, however, thermal in the limit of large systems and long times. In both Floquet and Hamiltonian models, we identify some landmarks within the MBL regimes. Our first landmark is an estimate of where the MBL phase becomes unstable to avalanches, obtained by measuring the slowest relaxation rate of a finite chain coupled to an infinite bath at one end. Our estimates indicate that the actual MBL-to-thermal phase transition occurs much deeper in the MBL regimes than has been suggested by most previous studies. Our other landmarks involve systemwide many-body resonances: We find that the effective matrix elements producing eigenstates with systemwide many-body resonances are enormously broadly distributed. This broad distribution means that the onset of such resonances in typical samples occurs quite deep in the MBL regimes, and the first such resonances typically involve rare pairs of eigenstates that are farther apart in energy than the minimum gap. Thus we find that the resonance properties define two landmarks that divide the MBL regimes of finite-size systems into three subregimes: (i) at strongest randomness, typical samples do not have any eigenstates that are involved in systemwide many-body resonances; (ii) there is a substantial intermediate subregime where typical samples do have such resonances but the pair of eigenstates with the minimum spectral gap does not, so the size of the minimum gap agrees with expectations from Poisson statistics; and (iii) in the weaker randomness subregime, the minimum gap is larger than predicted by Poisson level statistics because it is involved in a many-body resonance and thus subject to level repulsion. Nevertheless, even in this third subregime, all but a vanishing fraction of eigenstates remain nonresonant and the system thus still appears MBL in most respects. Based on our estimates of the location of the avalanche instability, it might be that the MBL phase is only part of subregime (i) and the other subregimes are entirely in the thermal phase, even though they look localized in most respects, so are in the finite-size MBL regime.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Universal thermodynamics of an SU ( N ) Fermi-Hubbard model

The SU(2) symmetric Fermi-Hubbard model (FHM) plays an essential role in strongly correlated fermionic many-body systems. In the one particle per site and strongly interacting limit U/t $\gg$ 1, it is effectively described by the Heisenberg Hamiltonian. In this limit, enlarging the spin and extending the typical SU(2) symmetry to SU(N) has been predicted to give exotic phases of matter in the ground state, with a complicated dependence on N. This raises the question of what—if any—are the finite-temperature signatures of these phases, especially in the currently experimentally relevant regime near or above the superexchange energy. We explore this question for thermodynamic observables by numerically calculating the thermodynamics of the SU(N) FHM in the two-dimensional square lattice near densities of one particle per site, using determinant quantum Monte Carlo and numerical linked cluster expansion. Interestingly, we find that for temperatures above the superexchange energy, where the correlation length is short, the energy, number of on-site pairs, and kinetic energy are universal functions of N. Although the physics in the regime studied is well beyond what can be captured by low-order high-temperature series, we show that an analytic description of the scaling is possible in terms of only one- and two-site calculations.

74 ATOMIC AND MOLECULAR PHYSICS↗
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 OSTI2023

Enhancement of charge density wave correlations in a Holstein model with an anharmonic phonon potential

The Holstein Hamiltonian describes itinerant electrons whose site density couples to local phonon degrees of freedom. In the single-site limit, at half filling, the electron-phonon coupling results in a double-well structure for the lattice displacement, favoring empty or doubly occupied sites. In two dimensions and on a bipartite lattice in d ≥ 2, intersite hopping causes these doubly occupied and empty sites to alternate in a charge density wave (CDW) pattern when the temperature is lowered. Because a discrete symmetry is broken, this occurs in a conventional second-order transition at finite T cdw . In this paper, we investigate the effect of changing the phonon potential energy to one with an intrinsic double-well structure even in the absence of electron-phonon coupling. While this aids in the initial process of pair formation, the implications for subsequent CDW order are nontrivial. One expects that, when the electron-phonon coupling is too strong, the double wells become deep and the polaron mass gets large, an effect which reduces T cdw . Here, we show here the existence of regions of parameter space where the double-well potential, while aiding local pair formation, does so in a way which also substantially enhances long-range CDW order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Characterizing Topological Order with Matrix Product Operators

One of the most striking features of gapped quantum phases that exhibit topological order is the presence of long-range entanglement that cannot be detected by any local order parameter. The formalism of projected entangled-pair states is a natural framework for the parameterization of gapped ground state wavefunctions which allows one to characterize topological order in terms of the virtual symmetries of the local tensors that encode the wavefunction. In their most general form, these symmetries are represented by matrix product operators acting on the virtual level, which leads to a set of algebraic rules characterizing states with topological quantum order. This construction generalizes the concepts of $\mathsf G$- and twisted injectivity; the corresponding matrix product operators encode all topological features of the theory and provide a complete picture of the ground state manifold on the torus. We show how the string-net models of Levin and Wen fit within this formalism and in doing so provide a particularly intuitive interpretation of the pentagon equation for F-symbols as the pulling of matrix product operators through the string-net tensor network. Our approach paves the way to finding novel topological phases beyond string nets and elucidates the description of topological phases in terms of entanglement Hamiltonians and edge theories.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Role of Electron Correlation beyond the Active Space in Achieving Quantitative Predictions of Spin-Phonon Relaxation

Single-molecule magnets (SMMs) are promising candidates for molecular-scale data storage and processing due to their strong magnetic anisotropy and long spin relaxation times. However, as temperature rises, interactions between electronic states and lattice vibrations accelerate spin relaxation, significantly limiting their practical applications. Recently, ab initio simulations have made it possible to advance our understanding of phonon-induced magnetic relaxation, but significant deviations from experiments have often been observed. The description of molecules’ electronic structure has been mostly based on complete active space self-consistent field (CASSCF) calculations, and the impact of electron correlation beyond the active space remains largely unexplored. In this study, we provide the first systematic investigation of spin-phonon relaxation in SMMs with post-CASSCF multiconfigurational methods, specifically CAS followed by second-order perturbation theory and multiconfiguration pair-density functional theory. Taking Co(II)- and Dy(III)-based SMMs as case studies, we analyze how electron correlation influences spin-phonon relaxation rates across a range of temperatures, comparing theoretical predictions with experimental observations. Our findings demonstrate that post-CASSCF treatments make it possible to achieve quantitative predictions for Co(II)-based SMMs. For Dy(III)-based systems, however, accurate predictions require consideration of additional effects, underscoring the urgent necessity of further advancing the study of the effects of electronic correlation in these complex systems.

Energy↗
DOE OSTI2020

$\testit{d}$-wave superconductivity and Bogoliubov-Fermi surfaces in Rarita-Schwinger-Weyl semimetals

In this work, we uncover the properties of complex tensor ($\textit{d}$-wave) superconducting order in three-dimensional Rarita-Schwinger-Weyl semimetals that host pseudospin-$\frac{3}{2}$ fermions at a fourfold linear band-crossing point. Although the general theory of $\textit{d}$-wave order was originally developed for materials displaying quadratic band touching, it directly applies to the case of semimetals with linear dispersion, several candidate compounds of which have been discovered experimentally very recently. The spin-$\frac{3}{2}$ nature of the fermions allows for the formation of spin-2 Cooper pairs which may be described by a complex second-rank tensor order parameter. In the case of linear dispersion, for the chemical potential at the Fermi point and at strong coupling, the energetically preferred superconducting state is the uniaxial nematic state, which preserves time-reversal symmetry and provides a full (anisotropic) gap for quasiparticle excitations. In contrast, at a finite chemical potential, we find that the usual weak-coupling instability is toward the “cyclic state,” well known from the studies of multicomponent Bose-Einstein condensates, which breaks time-reversal symmetry maximally, has vanishing average value of angular momentum, and features 16 small Bogoliubov-Fermi surfaces. The Rarita-Schwinger-Weyl semimetals provide therefore the first example of weakly coupled, three-dimensional, isotropic $\textit{d}$-wave superconductors where the $\textit{d}$-wave superconducting phase is uniquely selected by the quartic expansion of the mean-field free energy, and is not afflicted by the accidental degeneracy first noticed by Mermin over 40 years ago. We discuss the appearance and stability of the Bogoliubov-Fermi surfaces in absence of inversion symmetry in the electronic Hamiltonian, as in the case at hand.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗