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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Multinucleon structure and dynamics via quantum computing

We propose a framework for computing the structure and dynamics for second-quantized many-nucleon Hamiltonians on quantum computers. We develop an oracle-based Hamiltonian input model that computes the many-nucleon states and nonzero Hamiltonian matrix elements of the many-nucleon system. With our Fock-state based input model, we show how to implement the sparse matrix simulation algorithms to calculate the dynamics of the second-quantized many-nucleon Hamiltonian. Based on the dynamics simulation methods, we also present the methodology for structure calculations of the many-nucleon system. In this work, we provide an explicit circuit design of our input model of the second-quantized Hamiltonian within a direct encoding scheme that maps the occupation of each available single-particle state in the many-nucleon state to the state of specific qubit in a quantum register. Here, we analyze our method and provide the asymptotic cost in computing resources for structure and dynamics calculations of many-nucleon systems. For pedagogical purposes, we demonstrate our input model with two model problems in restricted model spaces.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Skeletal reaction models for methane combustion

A local-sensitivity-analysis technique is employed to generate new skeletal reaction models for methane combustion from the foundational fuel chemistry model (FFCM-1). Here, the sensitivities of the thermo-chemical variables with respect to the reaction rates are computed via the forced-optimally time dependent (f-OTD) methodology. In this methodology, the large sensitivity matrix containing all local sensitivities is modeled as a product of two low-rank time-dependent matrices. The evolution equations of these matrices are derived from the governing equations of the system. The modeled sensitivities are computed for the auto-ignition of methane at atmospheric and high pressures with different sets of initial temperatures, and equivalence ratios. These sensitivities are then analyzed to rank the most important (sensitive) species. A series of skeletal models with different number of species and levels of accuracy in reproducing the FFCM-1 results are suggested. The performances of the generated models are compared against FFCM-1 in predicting the ignition delay, the laminar flame speed, and the flame extinction. The results of this comparative assessment suggest the skeletal models with 24 and more species generate the FFCM-1 results with an excellent accuracy.

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

Time-dependent variational principle for mixed matrix product states in the thermodynamic limit

Here, we describe a time evolution algorithm for quantum spin chains whose Hamiltonians are composed of an infinite uniform left and right bulk part, and an arbitrary finite region in between. The left and right bulk parts are allowed to be different from each other. The algorithm is based on the time-dependent variational principle (TDVP) of matrix product states. It is inversion-free and very simple to adapt from an existing TDVP code for finite systems. The importance of working in the projective Hilbert space is highlighted. We study the quantum Ising model as a benchmark and an illustrative example. The spread of information after a local quench is studied in both the ballistic and the diffusive case. We also offer a derivation of TDVP directly from symplectic geometry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Validity of the Born-Oppenheimer approximation in the indirect-dissociative-recombination process

An alternative method is introduced to solve a simple two-dimensional model describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of freedom. The two-dimensional R matrix can be constructed simultaneously on the electronic and nuclear surfaces using all three forms developed previously for electron-atom and electron-molecule collisions. These are the eigenchannel R-matrix form, inversion technique of Nesbet and Robicheaux, and the Wigner-Eisenbud-type form using expansion over the poles of the symmetrized Hamiltonian. The 2D R-matrix method is employed to solve a simple model tailored to describe the dissociative recombination and the vibrational excitation of H 2 + cation in the singlet ungerade symmetry 1 Σ u . These results then serve as a (near-exact) benchmark for the following calculation in which the R-matrix states are replaced by their Born-Oppenheimer approximations. Furthermore, the accuracy of this approach and its correction with the first-order nonadiabatic couplings are discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Additional Model Datasets and Results to Accelerate the Verification and Validation of RELAP-7

The RELAP-7 code verification and validation activities are ongoing under the code assessment plan proposed in the previous document (INL-EXT-16-40015). Among the list of V&V test problems in the ‘RELAP-7 code V&V RTM (Requirements Traceability Matrix)’, the RELAP-7 7-equation model has been tested with additional demonstration problems and the results of these tests are reported in this document. In this report, we describe the testing process, the test cases that were conducted, and the results of the evaluation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Calibrating the Abaqus Crushable Foam Material Model using UNM Data

Triaxial test data from the University of New Mexico and uniaxial test data from W-14 is used to calibrate the Abaqus crushable foam material model to represent the syntactic foam comprised of APO-BMI matrix and carbon microballoons used in the W76. The material model is an elasto-plasticity model in which the yield strength depends on pressure. Both the elastic properties and the yield stress are estimated by fitting a line to the elastic region of each test response. The model parameters are fit to the data (in a non-rigorous way) to provide both a conservative and not-conservative material model. The model is verified to perform as intended by comparing the values of pressure and shear stress at yield, as well as the shear and volumetric stress-strain response, to the test data.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Entanglement entropy and computational complexity of the periodically driven Anderson impurity model

We study the growth of entanglement entropy and bond dimension with time in density matrix renormalization group simulations of the periodically driven single-impurity Anderson model. The growth of entanglement entropy is found to be related to the ordering of the bath orbitals and to the relation of the driving period T to the convergence radius of the Floquet-Magnus expansion. Furthermore, ordering the bath orbitals by their Floquet quasienergy is found to reduce the exponential growth rate of the computation time at intermediate driving periods, suggesting new ways to optimize matrix product state calculations of driven systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Density-matrix approach for sequential dissociative double ionization of molecules

Intense femtosecond infrared (IR) laser pulses have been used in recent years to study the breakup dynamics of molecules. However, observables such as kinetic energy release and branching ratios of molecular fragments are often difficult to predict by theory, making information of the molecular dynamics difficult to retrieve. In this work, we develop a simple model for sequential double ionization of molecules based on a density-matrix approach. The model describes tunneling ionization of the neutral and the ion as well as laser couplings between the ionic states simultaneously. Population of different doubly charged states can be obtained at a low computational cost. Furthermore, we applied our model to N 2 and obtained a good agreement on the kinetic energy release spectrum with a previous experiment. This theoretical development could open up the opportunities to use intense short IR laser pulses with coincidence measurement to probe molecular dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Entanglement and seniority

In quantum mechanics entanglement is the most striking phenomenon which has no counterpart in classical systems. Although, different approaches have already been developed to study correlations in the case of indistinguishable particles, the exploration of the so-called mode entanglement is still in its initial stage in nuclear physics. Study of mode-entanglement in the seniority model, derivation of analytic formulas for the one-body reduced density matrix of states with seniority $ν$ = 0, 1, 2, and $ν$ = 3, and also determination of the particle number dependence of the one-body reduced density matrix for arbitrary seniority. In addition, comparison of the predictions of the seniority model with the results of the shell model to gain insight into the structure and correlations of the ground and lowest yrast states. In the seniority model the analytic results are calculated using the quasi-spin formalism. The numerical shell model calculations are carried out in the standard shell model framework using an inert core. The applied realistic effective interactions are derived earlier using the $G$-matrix formalism. The density matrix renormalization group method is also applied in order to directly calculate the mode entropies. In the seniority model simple analytical expressions are given for the mode entropies. The peculiar behavior of the half-filled shells and the seniority-zero states are revealed. Numerical results are presented for the lightest stable calcium isotopes and for 94 Ru nucleus. For 94 Ru, the seniority model accounts for the 0$g$ 9/2 mode entropies, but seniority mixing is important for certain yrast states. Furthermore, interaction induced quantum fluctuations decrease the occupation of the 0$f$ 5/2 , 1$p$ 3/2 and 1$p$ 1/2 shells, and amount in non-negligible mode entropies on these shells, too, clearly outside the scope of the simple (0$g$ 9/2 ) 4 seniority model. The 0$f$ 7/2 shell-based seniority model is more accurate for the Ca isotopes, but seniority mixing is substantial for some 44 Ca yrast states, too. Mode and one-body entanglement entropies are useful tools to investigate the structure of quantum correlations in nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Normalization of ZZ instanton amplitudes in minimal string theory

We use insights from string field theory to analyze and cure the divergences in the cylinder diagram in minimal string theory with both boundaries lying on a ZZ brane. We focus on theories with worldsheet matter consisting of the (2, p) minimal model plus Liouville theory, with total central charge 26, together with the usual bc-ghosts. The string field theory procedure gives a finite, purely imaginary normalization constant for non-perturbative effects in minimal string theory, or doubly non-perturbative effects in JT gravity. We find precise agreement with the prediction from the dual double-scaled one-matrix integral. We also make a few remarks about the extension of this result to the more general (p', p) minimal string.

2D gravity↗
DOE OSTI2016

A collisional radiative model of hydrogen plasmas developed for diagnostic purposes of negative ion sources

A collisional radiative model of low-pressure hydrogen plasmas is elaborated and applied in optical emission spectroscopy diagnostics of a single element of a matrix source of negative hydrogen ions. The model accounts for the main processes determining both the population densities of the first ten states of the hydrogen atom and the densities of the positive hydrogen ions H{sup +}, H{sub 2}{sup +}, and H{sub 3}{sup +}. In the calculations, the electron density and electron temperature are varied whereas the atomic and molecular temperatures are included as experimentally obtained external parameters. The ratio of the H{sub α} to H{sub β} line intensities is calculated from the numerical results for the excited state population densities, obtained as a solution of the set of the steady-state rate balance equations. The comparison of measured and theoretically obtained ratios of line intensities yields the values of the electron density and temperature as well as of the degree of dissociation, i.e., of the parameters which have a crucial role for the volume production of the negative ions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Superconductivity in the doped Hubbard model and its interplay with next-nearest hopping t ′

The Hubbard model is widely believed to contain the essential ingredients of high-temperature superconductivity. However, proving definitively that the model supports superconductivity is challenging. Here, we report a large-scale density matrix renormalization group study of the lightly doped Hubbard model on four-leg cylinders at hole doping concentration δ = 12.5%. We reveal a delicate interplay between superconductivity and charge density wave and spin density wave orders tunable via next-nearest neighbor hopping t ′. For finite t ′, the ground state is consistent with a Luther-Emery liquid with power-law superconducting and charge density wave correlations associated with half-filled charge stripes. In contrast, for t ′ = 0, superconducting correlations fall off exponentially, whereas charge density and spin density modulations are dominant. Our results indicate that a route to robust long-range superconductivity involves destabilizing insulating charge stripes in the doped Hubbard model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Parafermionic excitations and critical exponents of random cluster and O(n) models

We introduce the notion of parafermionic fields as the chiral fields which describe particle excitations in two-dimensional conformal field theory, and argue that the parafermionic conformal dimensions can be determined using scale invariant scattering theory. Together with operator product arguments this may provide new information, in particular for non-rational conformal theories. We obtain in this way the field theoretical derivation of the critical exponents of the random cluster and O(n) models, which in the limit of vanishing central charge yield percolation and self-avoiding walks. A simple derivation of the relation between S-matrix and Lagrangian couplings of sine–Gordon model is also given. -- Highlights: •Two-dimensional scale invariant scattering theory is characterized. •Exponents of random cluster and O(n) models are obtained from field theory. •Universal role of parafermions is explained in the continuum.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗