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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Charge-density-wave melting in the one-dimensional Holstein model

We study the Holstein model of spinless fermions, which at half filling exhibits a quantum phase transition from a metallic Tomonaga-Luttinger liquid phase to an insulating charge-density-wave (CDW) phase at a critical electron-phonon coupling strength. In our work, we focus on the real-time evolution starting from two different types of initial states that are CDW ordered: (i) ideal CDW states with and without additional phonons in the system and (ii) correlated ground states in the CDW phase. We identify the mechanism for CDW melting in the ensuing real-time dynamics and show that it strongly depends on the type of initial state. We focus on the far-from-equilibrium regime and emphasize the role of electron-phonon coupling rather than dominant electronic correlations, thus complementing a previous study of photoinduced CDW melting [H. Hashimoto and S. Ishihara, Phys. Rev. B 96, 035154 (2017)]. The numerical simulations are performed by means of matrix-product-state based methods with a local basis optimization (LBO). Within these techniques, one rotates the local (bosonic) Hilbert spaces adaptively into an optimized basis that can then be truncated while still maintaining a high precision. In this work, we extend the time-evolving block decimation (TEBD) algorithm with LBO, previously applied to single-polaron dynamics, to a half-filled system. We demonstrate that in some parameter regimes, a conventional TEBD method without LBO would fail. Furthermore, we introduce and use a ground-state density-matrix renormalization group method for electron-phonon systems using local basis optimization. In our examples, we account for up to M ph =40 bare phonons per site by working with O(10) optimal phonon modes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

ELSI — An open infrastructure for electronic structure solvers

Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few to thousands or, in some examples, millions of atoms. Different discretization schemes (basis sets) and different system geometries (finite non-periodic vs. infinite periodic boundary conditions) yield matrices with different structures. The ELectronic Structure Infrastructure (ELSI) project provides an open-source software interface to facilitate the implementation and optimal use of high-performance solver libraries covering cubic scaling eigensolvers, linear scaling density-matrix-based algorithms, and other reduced scaling methods in between. In this paper, we present recent improvements and developments inside ELSI, mainly covering (1) new solvers connected to the interface, (2) matrix layout and communication adapted for parallel calculations of periodic and/or spin-polarized systems, (3) routines for density matrix extrapolation in geometry optimization and molecular dynamics calculations, and (4) general utilities such as parallel matrix I/O and JSON output. The ELSI interface has been integrated into four electronic structure code projects (DFTB+, DGDFT, FHI-aims, SIESTA), allowing us to rigorously benchmark the performance of the solvers on an equal footing. Based on results of a systematic set of large-scale benchmarks performed with Kohn–Sham density-functional theory and density-functional tight-binding theory, we identify factors that strongly affect the efficiency of the solvers, and propose a decision layer that assists with the solver selection process. As a result, we describe a reverse communication interface encoding matrix-free iterative solver strategies that are amenable, e.g., for use with planewave basis sets.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Assessment of DFT functionals for a minimal nitrogenase [Fe(SH) 4 H]- model employing state-of-the-art ab initio methods

We have designed a [Fe(SH)4H]- model with the fifth proton binding either to Fe or S. We show that the energy difference between these two isomers (ΔE) is hard to estimate with quantum-mechanical (QM) methods. For example, different density functional theory (DFT) methods give ΔE estimates that vary by almost 140 kJ/mol, mainly depending on the amount of exact Hartree–Fock included (0%–54%). The model is so small that it can be treated by many high-level QM methods, including coupled-cluster (CC) and multiconfigurational perturbation theory approaches. With extrapolated CC series (up to fully connected coupled-cluster calculations with singles, doubles, and triples) and semistochastic heat-bath configuration interaction methods, we obtain results that seem to be converged to full configuration interaction results within 5 kJ/mol. Our best result for ΔE is 101 kJ/mol. With this reference, we show that M06 and B3LYP-D3 give the best results among 35 DFT methods tested for this system. Brueckner doubles coupled cluster with perturbaitve triples seems to be the most accurate coupled-cluster approach with approximate triples. CCSD(T) with Kohn–Sham orbitals gives results within 4–11 kJ/mol of the extrapolated CC results, depending on the DFT method. Single-reference CC calculations seem to be reasonably accurate (giving an error of ~5 kJ/mol compared to multireference methods), even if the D1 diagnostic is quite high (0.25) for one of the two isomers.

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 OSTI2020

Interplay between fractional quantum Hall liquid and crystal phases at low filling

The nature of the state at low Landau-level filling factors has been a long-standing puzzle in the field of the fractional quantum Hall effect (FQHE). While theoretical calculations suggest that a crystal is favored at filling factors $\nu$≲1/6, experiments show, at somewhat elevated temperatures, minima in the longitudinal resistance that are associated with fractional quantum Hall effect at $\nu$ 1/7, 2/11, 2/13, 3/19, 1/9, 2/15, and 2/17, which belong to the standard sequences $\nu$ =n/(6n ± 1) and $\nu$=n/(8n ± 1). To address this paradox, we investigate the nature of some of the low-$\nu$ states, specifically $\nu$= 1/7, 2/13, and 1/9, by variational Monte Carlo, density matrix renormalization group, and exact diagonalization methods. We conclude that in the thermodynamic limit, these are likely to be incompressible fractional quantum Hall liquids, albeit with strong short-range crystalline correlations. Finally, this suggests a natural explanation for the experimentally observed behavior and a rich phase diagram that admits, in the low-disorder limit, a multitude of crystal-FQHE liquid transitions as the filling factor is reduced.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Real-space formulation of the stress tensor for O (N) density functional theory: Application to high temperature calculations

We present an accurate and efficient real-space formulation of the Hellmann–Feynman stress tensor for O (N) Kohn–Sham density functional theory (DFT). While applicable at any temperature, the formulation is most efficient at high temperature where the Fermi–Dirac distribution becomes smoother and the density matrix becomes correspondingly more localized. We first rewrite the orbital-dependent stress tensor for real-space DFT in terms of the density matrix, thereby making it amenable to O (N) methods. We then describe its evaluation within the O (N) infinite-cell Clenshaw–Curtis Spectral Quadrature (SQ) method, a technique that is applicable to metallic and insulating systems, is highly parallelizable, becomes increasingly efficient with increasing temperature, and provides results corresponding to the infinite crystal without the need of Brillouin zone integration. We demonstrate systematic convergence of the resulting formulation with respect to SQ parameters to exact diagonalization results and show convergence with respect to mesh size to the established plane wave results. Here, we employ the new formulation to compute the viscosity of hydrogen at 10 6 K from Kohn–Sham quantum molecular dynamics, where we find agreement with previous more approximate orbital-free density functional methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Electronic Structure Theory and Novel Materials

This grant supported research on electronic structure and materials theory, with focus on three main issues: (i) novel techniques to deal with correlation in the electronic ground-state, (ii) topological materials, (iii) the phase diagram of lattice spin models. Regarding (i), we applied to the homogeneous electron liquid an approach that we previously developed in the context of molecular systems. In this scheme the electronic occupation probabilities and the natural spin orbitals are used to construct an approximate two-body density matrix for the electronic ground-state. Regarding (ii) we used standard electronic structure methods based on density functional theory to model topological materials and interpret experimental observations. Finally, regarding (iii) we further developed a numerical approach to compute the renormalized couplings within real space renormalization group theory in the context of lattice spin models. The main findings were the following. (i) We found that with our approximate two-body density matrix, which works well for small molecules, is not sufficiently accurate for condensed phase systems. Missing a systematic way of improving on the adopted approximations, we decided not to pursue this approach. (ii) We performed two studies. In one, we investigated the influence of Te defects on the topological properties of a WTe2 monolayer, finding that while Te vacancies, even in modest concentration, destroy the topological character, Te adatoms do not, consistent with a recent experiment. In another study, we predicted Weyl semimetal character and strong anomalous Hall effect in the Heusler compensated ferrimagnet Ti2MnAl. (iii) We developed a new Monte Carlo method to do real space renormalization group calculations for lattice spin models. We subsequently extended the scheme to deal with lattice spin models in presence of quenched disorder, finding that the approach can distinguish systems with finite and strong disorder. In the finite disorder case, the method allows one to find with good approximation the critical coupling distribution and the critical exponents.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1973

On Digital Simulation of Multicorrelated Random Processes and Its Applications

Two methods are described to simulate, on a digital computer, a set of correlated, stationary, and Gaussian time series with zero mean from the given matrix of power spectral densities and cross spectral densities. The first method is based upon trigonometric series with random amplitudes and deterministic phase angles. The random amplitudes are generated by using a standard random number generator subroutine. An example is given which corresponds to three components of wind velocities at two different spatial locations for a total of six correlated time series. In the second method, the whole process is carried out using the Fast Fourier Transform approach. This method gives more accurate results and works about twenty times faster for a set of six correlated time series.

Sinha, A. K.↗
DOE OSTI2024

Site Suitability and Air Pollution Impacts of Composting Infrastructure for California’s Organic Waste Diversion Law

The emerging field of polaritonic chemistry explores the behavior of molecules under strong coupling with cavity modes. Despite recent developments in ab initio polaritonic methods for simulating polaritonic chemistry under electronic strong coupling, their capabilities are limited, especially in cases where the molecule also features strong electronic correlation. To bridge this gap, we have developed a novel method for cavity QED calculations utilizing the Density Matrix Renormalization Group (DMRG) algorithm in conjunction with the Pauli–Fierz Hamiltonian. Our approach is applied to investigate the effect of the cavity on the S0–S1 transition of n-oligoacenes, with n ranging from 2 to 5, encompassing 22 fully correlated π orbitals in the largest pentacene molecule. Our findings indicate that the influence of the cavity intensifies with larger acenes. Additionally, we demonstrate that, unlike the full determinantal representation, DMRG efficiently optimizes and eliminates excess photonic degrees of freedom, resulting in an asymptotically constant computational cost as the photonic basis increases.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Microscopic calculations of nuclear level densities with the Lanczos method

A new method for computing the density of states in nuclei making use of an extrapolated form of the tridiagonal matrix obtained from the Lanczos method is presented. It will be shown that the global, average properties of the entire Lanczos matrix can be predicted from just four Lanczos iterations. The extrapolated Lanczos matrix (ELM) approach provides for an accurate computation of the density of states described within the configuration space, which, in some cases, is sufficient to accurately calculate the density of states at, or near, the neutron separation energy. Comparisons between theory and experiment are shown for $^{57}Fe$, $^{74}Ge$, and $^6Ge$. In addition, we show results for the J -dependence of moments and the level density for these three nuclei.

Shell model↗
DOE OSTI2023

Multi-site reaction dynamics through multi-fragment density matrix embedding

The practical description of disordered chemical reactions, where the reactions involve multiple species at multiple sites, is presently a challenge using correlated electronic structure methods due to their high computational cost and steep scaling. Here, we describe the gradient theory of multi-fragment density matrix embedding theory, which potentially provides a minimal computational framework to model such processes at the correlated electron level. We present the derivation and implementation of the gradient theory, its validation on model systems and chemical reactions using density matrix embedding, and its application to a molecular dynamics simulation of proton transport in a small water cluster, a simple example of multi-site reaction dynamics.

Chemistry↗
DOE OSTI2024

Topological and magnetic properties of the interacting Bernevig-Hughes-Zhang model

We investigate the effects of electronic correlations on the Bernevig-Hughes-Zhang model using the real-space density matrix renormalization group (DMRG) algorithm. We introduce a method to probe topological phase transitions in systems with strong correlations using DMRG, substantiated by an unsupervised machine learning methodology that analyzes the orbital structure of the real-space edges. Including the full multi-orbital Hubbard interaction term, we construct a phase diagram as a function of a gap parameter (m) and the Hubbard interaction strength (U) via exact DMRG simulations on N×4 cylinders. Our analysis confirms that the topological phase persists in the presence of interactions, consistent with previous studies, but it also reveals an intriguing phase transition from a paramagnetic to a stripey antiferromagnetic topological insulator. The combination of the magnetic structure factor, strength of magnetic moments, and the orbitally resolved density, provides real-space information on both topology and magnetism in a strongly correlated system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Magnon interactions in the quantum paramagnetic phase of CoNb 2 O 6

In this work, we study effects of magnon interactions in the excitation spectrum of CoNb 2 O 6 in the quantum paramagnetic phase in transverse field, where the 1/S spin-wave theory exhibits unphysical divergences at the critical field. We propose a self-consistent Hartree-Fock approach that eliminates such unphysical singularities while preserving the integrity of the singular threshold phenomena of magnon decay and spectrum renormalization that are present in both theory and experiment. With the microscopic parameters adopted from previous studies, this method yields a close quantitative agreement with the available experimental data for CoNb 2 O 6 in the relevant regime. Furthermore, insights into the general structure of the spin-anisotropic model of CoNb 2 O 6 and related zigzag chain materials are also provided and a discussion of the effects of additional longitudinal field on the spectrum is given.

1-dimensional spin chains↗
DOE OSTI2026

Practical considerations for measuring global spin density matrix elements of vector mesons in heavy-ion collisions

The STAR Collaboration has reported a significant 𝜙-meson global spin alignment (𝜌 00 ) signal in Au+Au collisions at $\sqrt{s_{NN}}$ ≤ 62 GeV by measuring the polar angle distribution of 𝜙-meson daughters with respect to the orbital angular momentum direction of the collision system. Here, in this paper, a new method is explored for studying vector-meson global spin alignment in heavy-ion collisions by examining the two-dimensional (2D) polar and azimuthal angle distribution. This method allows simultaneous extraction of 𝜌 00 and off-diagonal spin density matrix elements (SDMEs), providing unique access to local quark-antiquark spin correlations and spin hydrodynamics in quark-gluon plasma. The new 2D method also removes potential biases from nonzero off-diagonal SDMEs on 𝜌 00 with the 1D method. A detailed procedure to correct for detector acceptance and resolution effects is also presented and validated by simulation studies.

Wilks, Gavin [University of Illinois, Chicago, IL ↗
DOE OSTI2025

Quantum closures for neutrino moment transport

A computationally efficient method for calculating the transport of neutrino flavor in simulations is to use angular moments of the neutrino one-body reduced density matrix, i.e., “quantum moments.” As with any moment-based radiation transport method, a closure is needed if the infinite tower of moment evolution equations is truncated. We derive a general parametrization of a quantum closure and the limits the parameters must satisfy in order for the closure to be physical. We then derive from multiangle calculations the evolution of the closure parameters in two test cases which we then progressively insert into a moment evolution code and show how the parameters affect the moment results until the full multiangle results are reproduced. This parametrization paves the way to setting prescriptions for genuine quantum closures adapted to neutrino transport in a range of situations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Wave function methods for canonical ensemble thermal averages in correlated many-fermion systems

We present a wave function representation for the canonical ensemble thermal density matrix by projecting the thermofield double state against the desired number of particles. Furthermore, the resulting canonical thermal state obeys an imaginary-time evolution equation. Starting with the mean-field approximation, where the canonical thermal state becomes an antisymmetrized geminal power (AGP) wave function, we explore two different schemes to add correlation: by number-projecting a correlated grand-canonical thermal state and by adding correlation to the number-projected mean-field state. As benchmark examples, we use number-projected configuration interaction and an AGP-based perturbation theory to study the hydrogen molecule in a minimal basis and the six-site Hubbard model.

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

Ising meson spectroscopy on a noisy digital quantum simulator

Abstract Quantum simulation has the potential to be an indispensable technique for the investigation of non-perturbative phenomena in strongly-interacting quantum field theories (QFTs). In the modern quantum era, with Noisy Intermediate Scale Quantum (NISQ) simulators widely available and larger-scale quantum machines on the horizon, it is natural to ask: what non-perturbative QFT problems can be solved with the existing quantum hardware? We show that existing noisy quantum machines can be used to analyze the energy spectrum of several strongly-interacting 1+1D QFTs, which exhibit non-perturbative effects like ‘quark confinement’ and ‘false vacuum decay’. We perform quench experiments on IBM’s quantum simulators to compute the energy spectrum of 1+1D quantum Ising model with a longitudinal field. Our results demonstrate that digital quantum simulation in the NISQ era has the potential to be a viable alternative to numerical techniques such as density matrix renormalization group or the truncated conformal space methods for analyzing QFTs.

Science & Technology - Other Topics↗