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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Quantum Many-Body Theory from a Solution of the N -Representability Problem

Here, in this study, we present a many-body theory based on a solution of the N-representability problem in which the ground-state two-particle reduced density matrix (2-RDM) is determined directly without the many-particle wave function. We derive an equation that re-expresses physical constraints on higher-order RDMs to generate direct constraints on the 2-RDM, which are required for its derivation from an N-particle density matrix, known as N-representability conditions. The approach produces a complete hierarchy of 2-RDM constraints that do not depend explicitly upon the higher RDMs or the wave function. By using the two-particle part of a unitary decomposition of higher order constraint matrices, we can solve the energy minimization by semidefinite programming in a form where the low-rank structure of these matrices can be potentially exploited. We illustrate by computing the ground-state electronic energy and properties of the H 8 ring.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Quantum entanglement correlations in double quark PDFs

Methods from Quantum Information Theory are used to scrutinize quantum correlations encoded in the two-quark density matrix over light-cone momentum fractions x 1 and x 2 . A nonperturbative three quark model light-cone wavefunction predicts significant nonclassical correlations associated with the “entanglement negativity” measure for asymmetric and small quark momentum fractions. We perform one step of QCD scale evolution of the entire density matrix, not just its diagonal (dPDF), by computing collinearly divergent corrections due to the emission of a gluon. Finally, we present first qualitative numerical results for single-step scale evolution of quantum entanglement correlations in double quark PDFs. At a higher Q 2 scale, the nonclassical correlations manifest in the dPDF for nearly symmetric momentum fractions.

Entanglement in field theory↗
DOE OSTI2020

Exploring Hilbert space on a budget: Novel benchmark set and performance metric for testing electronic structure methods in the regime of strong correlation

This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave functions. We introduce a benchmark set of four hydrogen model systems of different dimensionalities and distinctive electronic structures: a 1D chain, a 1D ring, a 2D triangular lattice, and a 3D close-packed pyramid. To assess the ability of a computational method to produce accurate and compact wave functions, we introduce the accuracy volume, a metric that measures the number of variational parameters necessary to achieve a target energy error. Using this metric and the hydrogen models, we examine the performance of three classical deterministic methods: (i) selected configuration interaction (sCI) realized both via an a posteriori (ap-sCI) and variational selection of the most important determinants, (ii) an a posteriori singular value decomposition (SVD) of the FCI tensor (SVD-FCI), and (iii) the matrix product state representation obtained via the density matrix renormalization group (DMRG). We find that the DMRG generally gives the most efficient wave function representation for all systems, particularly in the 1D chain with a localized basis. For the 2D and 3D systems, all methods (except DMRG) perform best with a delocalized basis, and the efficiency of sCI and SVD-FCI is closer to that of DMRG. For larger analogs of the models, the DMRG consistently requires the fewest parameters but still scales exponentially in 2D and 3D systems, and the performance of SVD-FCI is essentially equivalent to that of ap-sCI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Influence of Markovianity and self-consistency on time-resolved spectral functions of driven quantum systems

We present a systematic comparison of the real-time Dyson expansion (RTDE) with established nonequilibrium Green's function (GF) approaches for simulating driven, interacting quantum systems. Focusing on density matrix dynamics, time-off-diagonal GFs, and time-resolved photoemission spectra, we benchmark RTDE against fully self-consistent Kadanoff-Baym equation (KBE) calculations, the generalized Kadanoff-Baym ansatz, and exact diagonalization for small systems using second-order many-body perturbation theory. Using a driven two-band Hubbard model, we show that mean-field single-particle density matrix trajectories provide a reliable baseline for RTDE across a broad range of interaction strengths and excited-carrier populations. Further, RTDE accurately captures correlation effects in the GFs, including long-lived oscillations and revivals that are strongly suppressed by the overdamping inherent to self-consistent KBE schemes. As a consequence, RTDE resolves rich nonequilibrium spectral structure in time-resolved photoemission, such as interaction- and population-dependent quasiparticle splittings and band gap renormalization, which are largely washed out in self-consistent approaches yet are present in exact solutions. Furthermore, our results demonstrate that RTDE bridges the gap between mean-field propagation and full two-time KBE simulations, retaining favorable linear scaling while capturing essential dynamical correlations relevant for ultrafast spectroscopy.

Electronic structure↗
DOE OSTI2023

Benchmarks and results of the two-band Hubbard model from the Gutzwiller conjugate gradient minimization theory

Ground-state properties, such as energies and double occupancies, of a one-dimensional two-band Hubbard model are calculated using a first-principles Gutzwiller conjugate gradient minimization theory. The favorable agreement with the results from the density matrix renormalization group theory demonstrates the accuracy of our method. A rotationally invariant approach is further incorporated into the method to greatly reduce the computational complexity with a speedup of approximately 50 times. Moreover, we investigate the Mott transition between a metal and a Mott insulator by evaluating the charge gap. In conclusion, with greatly reduced computational effort, our method reproduces the phase diagram in reasonable agreement with the density matrix renormalization group theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Attention-based quantum tomography

Abstract With rapid progress across platforms for quantum systems, the problem of many-body quantum state reconstruction for noisy quantum states becomes an important challenge. There has been a growing interest in approaching the problem of quantum state reconstruction using generative neural network models. Here we propose the ‘attention-based quantum tomography’ (AQT), a quantum state reconstruction using an attention mechanism-based generative network that learns the mixed state density matrix of a noisy quantum state. AQT is based on the model proposed in ‘Attention is all you need’ by Vaswani et al (2017 NIPS ) that is designed to learn long-range correlations in natural language sentences and thereby outperform previous natural language processing (NLP) models. We demonstrate not only that AQT outperforms earlier neural-network-based quantum state reconstruction on identical tasks but that AQT can accurately reconstruct the density matrix associated with a noisy quantum state experimentally realized in an IBMQ quantum computer. We speculate the success of the AQT stems from its ability to model quantum entanglement across the entire quantum system much as the attention model for NLP captures the correlations among words in a sentence.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Exact two-body expansion of the many-particle wave function

Progress toward the solution of the strongly correlated electron problem has been stymied by the exponential complexity of the wave function. Previous work established an exact two-body exponential product expansion for the ground-state wave function. By developing a reduced density-matrix analog of Dalgarno-Lewis perturbation theory, we prove here that (i) the two-body exponential product expansion is rapidly and globally convergent with each operator representing an order of a renormalized perturbation theory, (ii) the energy of the expansion converges quadratically near the solution, and (iii) the expansion is exact for both ground and excited states. The two-body expansion offers a reduced parametrization of the many-particle wave function as well as the two-particle reduced density matrix with potential applications on both conventional and quantum computers for the study of strongly correlated quantum systems. In this work, we demonstrate the result with the exact solution of the contracted Schrödinger equation for the molecular chains H 4 and H 5 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Performance of wave function and Green's function methods for non-equilibrium many-body dynamics

Theoretical descriptions of the non-equilibrium dynamics of quantum many-body systems essentially employ either (i) explicit treatments, relying on the truncation of the expansion of the many-body wave function, (ii) compressed representations of the many-body wave function, or (iii) evolution of an effective (downfolded) representation through Green's functions. In this work, we select representative cases of each of the methods and address how these complementary approaches capture the dynamics driven by intense field perturbations to non-equilibrium states. Under strong driving, the systems are characterized by strong entanglement of the single-particle density matrix and natural populations approaching those of a strongly interacting equilibrium system. We generate a representative set of results that are numerically exact and form a basis for a critical comparison of the distinct families of methods. We demonstrate that the compressed formulation based on similarity-transformed Hamiltonians (coupled-cluster approach) is practically exact in weak fields and, hence, weakly or moderately correlated systems. Coupled cluster, however, struggles for strong driving fields, under which the system exhibits strongly correlated behavior, as measured by the von Neumann entropy of the single-particle density matrix. The dynamics predicted by Green's functions in the (widely popular) G W approximation are less accurate, but improve significantly upon the mean-field results in the strongly driven regime. Published by the American Physical Society 2025

Reeves, Cian C. (ORCID:0009000642581845)↗
DOE OSTI2023

A fast, dense Chebyshev solver for electronic structure on GPUs

Matrix diagonalization is almost always involved in computing the density matrix needed in quantum chemistry calculations. In the case of modest matrix sizes (≲4000), performance of traditional dense diagonalization algorithms on modern GPUs is underwhelming compared to the peak performance of these devices. This motivates the exploration of alternative algorithms better suited to these types of architectures. We newly derive, and present in detail, an existing Chebyshev expansion algorithm whose number of required matrix multiplications scales with the square root of the number of terms in the expansion. Focusing on dense matrices of modest size, our implementation on GPUs results in large speed ups when compared to diagonalization. Additionally, we improve upon this existing method by capitalizing on the inherent task parallelism and concurrency in the algorithm. Furthermore, this improvement is implemented on GPUs by using CUDA and HIP streams via the MAGMA library and leads to a significant speed up over the serial-only approach for smaller (≲1000) matrix sizes. Finally, we apply our technique to a model system with a high density of states around the Fermi level, which typically presents significant challenges.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

Transport dynamics of a high-power-density matrix-type hydrogen-oxygen fuel cell

Experimental transport dynamics tests were made on a space power fuel cell of current design. Various operating transients were introduced and transport-related response data were recorded with fluidic humidity sensing instruments. Also, sampled data techniques were developed for measuring the cathode-side electrolyte concentration during transient operation.

Prokopius, P. R.↗
DOE OSTI2025

Strong Kitaev Interaction in BaCo 2⁢ (AsO 4 ) 2

The inelastic neutron scattering results and their analysis unequivocally point to a dominant Kitaev interaction in the honeycomb-lattice cobaltate BaCo 2 ⁢(AsO 4 ) 2 . Our anisotropic-exchange model closely describes all available neutron scattering data in the material’s field-polarized phase. Furthermore, the density-matrix renormalization group results for our model are in close accord with the unusual double-zigzag magnetic order and the low in-plane saturation field of BaCo 2 ⁢(AsO 4 ) 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Structure optimization with stochastic density functional theory

Linear-scaling techniques for Kohn–Sham density functional theory are essential to describe the ground state properties of extended systems. Still, these techniques often rely on the localization of the density matrix or accurate embedding approaches, limiting their applicability. In contrast, stochastic density functional theory (sDFT) achieves linear- and sub-linear scaling by statistically sampling the ground state density without relying on embedding or imposing localization. In return, ground state observables, such as the forces on the nuclei, fluctuate in sDFT, making optimizing the nuclear structure a highly non-trivial problem. In this work, we combine the most recent noise-reduction schemes for sDFT with stochastic optimization algorithms to perform structure optimization within sDFT. We compare the performance of the stochastic gradient descent approach and its variations (stochastic gradient descent with momentum) with stochastic optimization techniques that rely on the Hessian, such as the stochastic Broyden–Fletcher–Goldfarb–Shanno algorithm. In conclusion, we further provide a detailed assessment of the computational efficiency and its dependence on the optimization parameters of each method for determining the ground state structure of bulk silicon with varying supercell dimensions.

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

Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels

To address the challenge of performance portability and facilitate the implementation of electronic structure solvers, we developed the basic matrix library (BML) and Parallel, Rapid O(N), and Graph-based Recursive Electronic Structure Solver (PROGRESS) library. The BML implements linear algebra operations necessary for electronic structure kernels using a unified user interface for various matrix formats (dense and sparse) and architectures (CPUs and GPUs). Focusing on density functional theory and tight-binding models, PROGRESS implements several solvers for computing the single-particle density matrix and relies on BML. In this paper, we describe the general strategies used for these implementations on various computer architectures, using OpenMP target functionalities on GPUs, in conjunction with third-party libraries to handle performance critical numerical kernels. In this study, we demonstrate the portability of this approach and its performance in benchmark problems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Magnetic properties of alternating Hubbard ladders

We explore the Hubbard Hamiltonian on ladders where the number of sites per rung alternates between two and three. These geometries are bipartite with nonequal or equal number of sites on the two sublattices. Thus they share a key feature of the Hubbard model in a class of lattices which Lieb has shown analytically to exhibit long-range ferrimagnetic order while being amenable to powerful numeric approaches developed for quasi-one-dimensional geometries. The density matrix renormalization group (DMRG) method is used to obtain the groundstate properties, e.g., excitation gaps, charge and spin densities as well as their correlation functions at half filling. We show the existence of long-range ferrimagnetic order in the one-dimensional ladder geometries. Our work provides detailed quantitative results which complement the general theorem of Lieb for generalized bipartite lattices. It also addresses the issue of how the alternation between quasi-long-range order and spin liquid behavior for uniform ladders with odd and even numbers of legs might be affected by a regular alternation pattern.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2000

Optical Control of Intersubband Absorption in a Multiple Quantum Well-Embedded Semiconductor Microcravity

Optical intersubband response of a multiple quantum well (MQW)-embedded microcavity driven by a coherent pump field is studied theoretically. The n-type doped MQW structure with three subbands in the conduction band is sandwiched between a semi-infinite medium and a distributed Bragg reflector (DBR). A strong pump field couples the two upper subbands and a weak field probes the two lower subbands. To describe the optical response of the MQW-embedded microcavity, we adopt a semi-classical nonlocal response theory. Taking into account the pump-probe interaction, we derive the probe-induced current density associated with intersubband transitions from the single-particle density-matrix formalism. By incorporating the current density into the Maxwell equation, we solve the probe local field exactly by means of Green's function technique and the transfer-matrix method. We obtain an exact expression for the probe absorption coefficient of the microcavity. For a GaAs/Al(sub x)Ga(sub 1-x)As MQW structure sandwiched between a GaAs/AlAs DBR and vacuum, we performed numerical calculations of the probe absorption spectra for different parameters such as pump intensity, pump detuning, and cavity length. We find that the probe spectrum is strongly dependent on these parameters. In particular, we find that the combination of the cavity effect and the Autler-Townes effect results in a triplet in the optical spectrum of the MQW system. The optical absorption peak value and its location can be feasibly controlled by varying the pump intensity and detuning.

Liu, Ansheng↗
DOE OSTI2023

Superconducting valence bond fluid in lightly doped eight-leg $t-J$ cylinders

Superconductivity in doped quantum paramagnets has been a subject of long theoretical inquiry. In this work, we report a density matrix renormalization group study of lightly doped $t-J$ models on the finite-width square lattice (doped hole densities $δ$ = 1/12 and 1/8) with parameters for which previous studies have suggested that the undoped system in 2D is either a quantum spin liquid or a valence bond crystal. Our studies are performed on cylinders with width up to 8. Here, ground-state correlations are found to be nearly identical for the “doped quantum spin liquid” and “doped valence bond crystal.” Upon increasing the cylinder widths from 4 to 8, we observed a significant strengthening of the quasi-long-range superconducting correlations and a dramatic suppression of any “competing” charge density wave order. Extrapolating from the observed behavior of the width eight cylinders, we speculate that the system has a nodeless $d$-wave superconducting ground state in the 2D limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Pareto-optimal target definition for multi-axis random vibration testing

In random vibration testing with multiple control channels, existing control laws require specification of a complete spectral density matrix at each control frequency. Spectral density matrices include autospectral densities on the diagonal and cross-spectral densities on the off-diagonal. In practice, the off-diagonal terms are often unknown, and recent vibration testing research has focused on fixing the diagonal and specifying the off-diagonal to minimize the required control energy, subject to a constraint that the target matrix is positive semidefinite. This paper shows that, even with a fixed diagonal, off-diagonal terms strongly affect control residuals. This overlooked effect occurs in both square and rectangular systems. By jointly considering input energy and control residuals, open-loop inputs are derived directly from the diagonal without specifying the off-diagonal terms. Vibration targets that can be used in closed-loop control are then derived using the optimal inputs, with positive semidefinite constraints applied during the derivation. The result is a set of Pareto-optimal control solutions. For each solution in the set, any other possible solution produces greater control error, greater input energy, or both. A balanced solution is selected automatically, though others can be chosen based on test needs. Simulations and experiments show that the proposed method outperforms state-of-the-art energy-minimizing approaches, achieving significant reductions in both control error and input energy.

Autospectral density↗