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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Quantum information approach to high energy interactions

High energy hadron interactions are commonly described by using a probabilistic parton model that ignores quantum entanglement present in the light-cone wave functions. Here, we argue that since a high energy interaction samples an instant snapshot of the hadron wave function, the phases of different Fock state wave functions cannot be measured—therefore the light-cone density matrix has to be traced over these unobservable phases. Performing this trace with the corresponding U(1) Haar integration measure leads to ‘Haar scrambling’ of the density matrix, and to the emergence of entanglement entropy. This entanglement entropy is determined by the Fock state probability distribution, and is thus directly related to the parton structure functions. As proposed earlier, at large rapidity η the hadron state becomes maximally entangled, and the entanglement entropy is S E ~η according to QCD evolution equations. When the phases of Fock state components are controlled, for example in spin asymmetry measurements, the Haar average cannot be performed, and the probabilistic parton description breaks down.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1973

Quantum theory of an optical maser. VI - Transient behavior.

The transient behavior of a laser is discussed using the quantum theory as did Scully and Lamb. The formal solution of the density-matrix equation is expressed in terms of exponentially decaying eigenmodes. Some of the lower decay constants are obtained numerically. The equations for the moments of the density matrix are then derived and solved by a truncation method. The equations of motion are integrated numerically for the case where the average number of photons in a laser cavity has the realistically large value 1.3 x 100,000. An alternative Fokker-Planck-equation approach is discussed.

Wang, Y. K.↗
DOE OSTI2024

GPU-Accelerated Solution of the Bethe–Salpeter Equation for Large and Heterogeneous Systems

We present a massively parallel GPU-accelerated implementation of the Bethe–Salpeter equation (BSE) for the calculation of the vertical excitation energies (VEEs) and optical absorption spectra of condensed and molecular systems, starting from single-particle eigenvalues and eigenvectors obtained with density functional theory. The algorithms adopted here circumvent the slowly converging sums over empty and occupied states and the inversion of large dielectric matrices through a density matrix perturbation theory approach and a low-rank decomposition of the screened Coulomb interaction, respectively. Further computational savings are achieved by exploiting the nearsightedness of the density matrix of semiconductors and insulators to reduce the number of screened Coulomb integrals. We scale our calculations to thousands of GPUs with a hierarchical loop and data distribution strategy. The efficacy of our method is demonstrated by computing the VEEs of several spin defects in wide-band-gap materials, showing that supercells with up to 1000 atoms are necessary to obtain converged results. We discuss the validity of the common approximation that solves the BSE with truncated sums over empty and occupied states. In conclusion, we then apply our GW-BSE implementation to a diamond lattice with 1727 atoms to study the symmetry breaking of triplet states caused by the interaction of a point defect with an extended line defect.

Absorption spectra↗
DOE OSTI2019

Reconstructing Entanglement Hamiltonian via Entanglement Eigenstates

Entanglement Hamiltonian holds crucial clues in understanding quantum entanglement and its underlying phenomenon in strongly correlated systems. To date, however, a generic recipe to map out the operator form of entanglement Hamiltonian remains outstanding. In this work, we present a systematic framework which explicitly reconstructs entanglement Hamiltonian based on the information of one entangled mode of the reduced density matrix. Additionally, we demonstrate its successful application to quantum spin lattice models. The obtained entanglement Hamiltonians accurately recover the expectations from analytical theories and faithfully capture all features of the reduced density matrices, which are evidenced by the agreement between the original and reconstructed full entanglement spectra and the high density matrix fidelity.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Incorporating Brueckner-Hartree-Fock correlations in energy density functionals

Recently, a microscopically motivated nuclear energy density functional was derived by applying the density-matrix expansion to the Hartree-Fock (HF) energy obtained from long-range chiral effective-field theory two- and three-nucleon interactions. However, the HF approach cannot account for all many-body correlations. One class of correlations is included by Brueckner-Hartree-Fock (BHF) theory, which gives an improved definition of the one-body HF potential by replacing the interaction by a reaction matrix G. In this paper, we find that the difference between the G matrix and the similarity renormalization group evolved nucleon-nucleon potential V SRG can be well accounted for by a truncated series of contact terms. This is consistent with renormalization-group decoupling generating a series of counterterms as short-distance physics is integrated out. Here, the coefficients C n of the power series expansion Σ C n q n for the counterterms are examined for two potentials at different renormalization-group resolutions and at a range of densities. The success of this expansion for G–V SRG means we can apply the density-matrix expansion at the HF level with low-momentum interactions and density-dependent zero-range interactions to model BHF correlations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Quantum description of wave dark matter

We outline a fundamentally quantum description of bosonic dark matter (DM) from which the conventional classical-wave picture emerges in the limit 𝑚 ≪10 eV. As appropriate for a quantum system, we start from the density matrix, which encodes the full information regarding the possible measurements we could make of DM and their fluctuations. Following fundamental results in quantum optics, we argue that for DM it is most likely that the density matrix takes the explicitly mixed form of a Gaussian over the basis of coherent states. Deviations from this would generate non-Gaussian fluctuations in DM observables, allowing a direct probe of the quantum state of DM. Our quantum optics–inspired approach allows us to rigorously define and interpret various quantities that are often only described heuristically, such as the coherence time or length. The formalism further provides a continuous description of DM through the wave-particle transition, which we exploit to study how density fluctuations over various physical scales evolve between the two limits and to reveal the unique behavior of DM near the boundary of the wave and particle descriptions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Resonant energy transfer under the influence of the evanescent field from the metal

We present a quantum framework based on a density matrix of a dimer system to investigate the quantum dynamics of excitation energy transfer (EET) in the presence of the evanescent field from the metal and the phonon bath. Due to the spatial correlation of the electric field in the vicinity of the metal, the spectral density of the evanescent field is similar to that of a shared phonon bath. However, the EET dynamics under the influence of the evanescent field is an open and a new problem. Here we use a thin metallic film to investigate the effect of the evanescent field on the excitation energy transfer in a dimer system based on a density matrix approach. Our results indicate that a thin metallic film enhances the energy transfer rate at the expense of absorbing energy during the process. Since the spectral density of the evanescent field is affected by the geometry of the medium and the distance of a dimer system from the medium, our results demonstrate the possibility to tune EET based on material geometry and distances. Our model also serves as an expansion to quantum heat engine models and provides a framework to investigate the EET in light harvesting molecular networks under the influence of the evanescent field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Calibrations for charged particle tracking and measurements of w photoproduction with the GlueX detector

The GlueX experiment is a new experimental facility at Jefferson Lab in Newport News, VA. The experiment aims to map out the spectrum of hybrid mesons in the light quark sector. Measurements of the spin-density matrix elements in omega photoproduction are performed with a linear polarized photon beam on an unpolarized proton target, and presented in bins of Mandelstam t for beam energies of 8.4-9.0 GeV. The spin-density matrix elements are exclusively measured through two decays of the omega meson: omega -> pi^+ pi^- pi^0 and omega ->pi^0 gamma. A description of the experimental apparatus is presented. Several methods used in the calibration of the charged particle tracking system are described. These measurements greatly improve the world statistics in this energy range. These are the first results measured through the omega ->pi^0 gamma decay at this energy. Results are generally consistent with a theoretical model based on diffractive production with Pomeron and pseudoscalar exchange in the t-channel.

Staib, Michael↗
DOE OSTI2023

Block2 : A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond

block2 is an open source framework to implement and perform density matrix renormalization group and matrix product state algorithms. Out-of-the-box it supports the eigenstate, time-dependent, response, and finite-temperature algorithms. In addition, it carries special optimizations for ab initio electronic structure Hamiltonians and implements many quantum chemistry extensions to the density matrix renormalization group, such as dynamical correlation theories. The code is designed with an emphasis on flexibility, extensibility, and efficiency and to support integration with external numerical packages. Here, we explain the design principles and currently supported features and present numerical examples in a range of applications.

Chemistry↗
DOE OSTI2026

An Algorithm for Atom-Centered Lossy Compression of the Atomic Orbital Basis in Density Functional Theory Calculations

Large atomic-orbital (AO) basis sets of at least triple and preferably quadruple-ζ (QZ) size are required to adequately converge Kohn–Sham density functional theory (DFT) calculations toward the complete basis set limit. However, incrementing the cardinal number by one nearly doubles the AO basis dimension, and the computational cost scales as the cube of the AO dimension, so this is very computationally demanding. Here, in this work, we develop and test a threshold-based natural atomic orbital (NAO) scheme in which ϵ-NAOs are obtained as eigenfunctions of atomic blocks of the density matrix in a one-center orthogonalized representation. This enables compression of the AO basis that is optimal for a given threshold, 10 –ϵ , by discarding NAOs with occupation numbers below that threshold. Extensive pilot test calculations using the Hartree–Fock functional and taking the converged density matrix as input suggest that a threshold of 10 –5 can yield a compression factor (ratio of AO to compressed ϵ-NAO dimension) between 2.5 and 4.5 for the QZ pc-3 basis. The errors in relative energies are typically less than 0.1 kcal/mol when the compressed basis is used instead of the uncompressed basis. Between 10 and 100 times smaller errors (i.e., usually less than 0.01 kcal/mol) can be obtained with a threshold 10 –7 , while the compression factor is typically between 2 and 2.5.

basis sets↗
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)↗