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At least 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Unveiling the Finite Temperature Physics of Hydrogen Chains via Auxiliary Field Quantum Monte Carlo

The ability to accurately predict the finite temperature properties and phase diagrams of realistic quantum solids is central to uncovering new phases and engineering materials with novel properties ripe for device applications. Nonetheless, there remain comparatively few many-body techniques capable of elucidating the finite temperature physics of solids from first principles. Here, we take a significant step toward developing such a technique by generalizing our previous, exact fully ab initio finite temperature Auxiliary Field Quantum Monte Carlo (FT-AFQMC) method to model periodic solids and employing it to uncover the finite temperature physics of periodic hydrogen chains. Our chains’ unit cells consist of 10 hydrogen atoms modeled in a minimal basis, and we sample 5 k-points from the first Brillouin zone to arrive at a supercell consisting of 50 orbitals and 50 electrons. Based upon our calculations of these chains’ many-body energies, free energies, entropies, heat capacities, double and natural occupancies, and charge and spin correlation functions, we outline their metal–insulator and magnetic ordering as a function of both H–H bond distance and temperature. At low temperatures approaching the ground state, we observe both metal–insulator and ferromagnetic–antiferromagnetic crossovers at bond lengths between 0.5 and 0.75 Å. We then demonstrate how this low-temperature ordering evolves into a metallic phase with decreasing magnetic order at higher temperatures. In order to contextualize our results, we compare the features we observe to those previously seen in one-dimensional, half-filled Hubbard models at finite temperature and in ground state hydrogen chains. Interestingly, we identify signatures of the Pomeranchuk effect in hydrogen chains for the first time and show that spin and charge excitations that typically arise at distinct temperatures in the Hubbard model are indistinguishably coupled in these systems. Beyond qualitatively revealing the many-body phase behavior of hydrogen chains in a numerically exact manner without invoking the phaseless approximation, our efforts shed light on the further theoretical developments that will be required to construct the phase diagrams of the more complex transition metal, lanthanide, and actinide solids of longstanding interest to physicists.

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

Evolution of the marker distribution in gyrokinetic $δf$ particle-in-cell simulations

The evolution of the particle weight in a δf particle-in-cell simulation depends on the marker distribution that can evolve in a turbulent field due to turbulent diffusion. When Monte Carlo methods are used to implement the test particle collision operator, or when the particle motion is not strictly Hamiltonian in a collisionless simulation, the marker distribution will evolve along the particle trajectory and, in general, cannot be known exactly. A two-dimensional numerical marker distribution is proposed as an approximation. It is shown to be advantageous over other common methods for evaluating the marker distribution in long-time turbulence simulations. A generalized two-weight δf-method is proposed to mitigate the marker evolution problem.

, Monte Carlo methods↗
DOE OSTI2021

Impacts of noise and structure on quantum information encoded in a quantum memory

As larger, higher-quality quantum devices are built and demonstrated in quantum information applications, such as quantum computation and quantum communication, the need for high-quality quantum memories to store quantum states becomes ever more pressing. Future quantum devices likely will use a variety of physical hardware, some being used primarily for processing of quantum information and others for storage. Here we study the correlation of the structure of quantum information with physical noise models of various possible quantum memory implementations. Through numerical simulation of different noise models and approximate analytical formulas applied to a variety of interesting quantum states, we provide comparisons between quantum hardware with different structure, including both qubit- and qudit-based quantum memories. Our findings point to simple, experimentally relevant formulas for the relative lifetimes of quantum information in different quantum memories and have relevance to the design of hybrid quantum devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Barren Plateaus Preclude Learning Scramblers

Scrambling processes, which rapidly spread entanglement through many-body quantum systems, are difficult to investigate using standard techniques, but are relevant to quantum chaos and thermalization. In this Letter, we ask if quantum machine learning (QML) could be used to investigate such processes. In this study we prove a no-go theorem for learning an unknown scrambling process with QML, showing that it is highly probable for any variational Ansatz to have a barren plateau landscape, i.e., cost gradients that vanish exponentially in the system size. This implies that the required resources scale exponentially even when strategies to avoid such scaling (e.g., from Ansatz -based barren plateaus or no-free-lunch theorems) are employed. Furthermore, we numerically and analytically extend our results to approximate scramblers. Hence, our work places generic limits on the learnability of unitaries when lacking prior information.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Analytic phase solutions of three-wave interactions

Closed-form analytic phase solutions of three-wave interactions are presented for the first time. The cases from simple second harmonic generation to most general three wave interactions without any constraints are considered. The phase amplification or deamplification behavior in the phase-sensitive parametric process is illustrated using the results obtained here. The analytic solutions agree with the results from direct numerical integration. The validity range of an approximate phase solution is discussed.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

High Order Implicit Residual-Based Spatial Discretization Error Estimation for S N Neutron Transport

This work demonstrates our novel residual source spatial discretization error estimator (LeR/TEAD) for a DGFEM-1 discretization and assesses it along with two contemporary estimators, Ragusa and Wang's h -refinement estimator (RW) and Duo, Azmy, and Zikatanov's explicit residual-based estimator (DAZ), on a suite of Method of Manufactured Solutions (MMS) 2D problems and three realistic problem geometries. LeR/TE-AD is attractive because it directly estimates the local error in the angular flux, as opposed to a mere indicator of the error's behavior, on the same mesh and method order as the original numerical solution, thus typically being less computationally intensive than a refinement-based method. On the MMS suite, LeR/TE-AD consistently displayed a reduced performance versus its DGFEM-0 results in terms of accuracy and precision metrics, though it was not typically grossly inaccurate. This is attributed to the irregularities in the true solution across singular characteristics limiting the local accuracy of the numerical flux solution, leading to poor derivative approximations used in the residual approximations. The error transport problem then spreads the error in the residual to nearby cells, causing a greater degree of imprecision that did not afflict DAZ or RW. In testing the estimators on realistic problem geometries, however, LeR/TE-AD fared better. In practice, the true error is much larger in non-idealized geometries like in MMS, and a superlinear true solution means that RW and DAZ are not beneficially biased for DGFEM-1 error estimation. LeR/TE-AD was typically first or second in accuracy, primarily competing with RW, but the latter usually consumed 2-4 times the computational time as LeR/TE-AD, and requires a solution with four times as many unknowns. Furthermore, RW and LeR/TE-AD can be used to compute direct estimates of the error in any quantity of interest that is based on the angular ux solution, such as the fission rate density in a fuel pin, whereas DAZ requires a heuristic extension due to its norm-based nature.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Maximum Interior Voltage and Magnetic Field Penetration Through a Ferromagnetic Layer

This report examines the problem of magnetic penetration of a conductive layer, including nonlinear ferromagnetic layers, excited by an electric current filament. The electric current filament is, for example, a nearby wire excited by a lightning strike. The internal electric field and external magnetic field are determined. Numerical results are compared to various analytical approximations to help understand the physics involved in the penetration.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Reinforcement Learning-based Output Structured Feedback for Distributed Multi-Area Power System Frequency Control

Load frequency control (LFC) is a key factor to maintain the stable frequency in multi-area power systems. As the modern power systems evolve from centralized to decentralized paradigm, LFC needs to consider the decentralized scheme that considers limited information from the information-exchange graph for the generator control of each interconnected area. This paper aims to solve a data-driven constrained LQR problem with mean-variance risk constraints and output structured feedback, and applies this framework to solve the LFC problem in multi-area power systems. By reformulating the constrained optimization problem into a minimax problem, the stochastic gradient descent max-oracle (SGDmax) algorithm with zero-order policy gradient (ZOPG) is adopted to find the optimal feedback gain from the learning, while guaranteeing the convergence. In addition, to improve the adaptation of the proposed learning method to new or varying models, we construct an emulator grid that approximates the dynamics of a physical grid and performs training based on this model. Once the feedback gain is obtained from the emulator grid, it is applied to the physical grid with a robustness test to check whether the controller from the approximated emulator applies to the actual system. Numerical tests show that the obtained feedback controller can successfully control the frequency of each area, while mitigating the uncertainty from the loads, with reliable robustness that ensures the adaptability of the obtained feedback gain to the actual physical grid.

Kwon, Kyung-bin↗
NASA NTRS1972

Locally nonsimilar solutions for radiating shock layer about smooth axisymmetric bodies

Locally nonsimilar solutions for nongray radiating shock layers about smooth axisymmetric bodies have been obtained based on a newly developed approximate method. Good agreement is found with numerical solutions for inviscid cases (both radiating and nonradiating) and with series solutions for the radiating viscous case. For the inviscid case, the effect of radiative cooling is to destroy the entropy layer; at a distance far from the stagnation point, the shock layer is nearly isothermal. For the viscous case, the radiative wall flux approaches that of the inviscid case at a distance far downstream of the stagnation point. The method can also treat surface mass injection.

Chou, Y. S.↗
NASA NTRS1972

Model potential calculations of lithium transitions.

Semi-empirical potentials are constructed that have eigenvalues close in magnitude to the binding energies of the valence electron in lithium. The potentials include the long range polarization force between the electron and the core. The corresponding eigenfunctions are used to calculate dynamic polarizabilities, discrete oscillator strengths, photoionization cross sections and radiative recombination coefficients. A consistent application of the theory imposes a modification on the transition operator, but its effects are small for lithium. The method presented can be regarded as a numerical generalization of the widely used Coulomb approximation.

Caves, T. C.↗
NASA NTRS1972

Iron-absorption band analysis for the discrimination of iron-rich zones

The author has identified the following significant results. Analysis of ERTS-1 images of Nevada has followed two courses: comparative lineament mapping and spectral reflectance evaluation. The comparative lineament mapping was conducted by mapping lineaments on 9 x 9 inch prints of MSS bands 5 and 7, transferring the data to a base map, and comparing the results with existing geologic maps. The most significant results are that lineaments are more numerous on the band 7 images, and approximately 100 percent more were mapped than appear on existing maps. Geologic significance of these newly mapped lineaments will not be known until they are checked in the field: many are probably faults. Spectral analysis has been limited to visual comparison among the four MSS bands. In general, higher scene contrast is shown in the near infrared bands (6 and 7) than in the visible wavelength bands (4 and 5). The economic implications of these results derive chiefly from the greater efficiency that can be obtained by using near infrared as well as visible wavelength images.

Rowan, L. C.↗
NASA NTRS1973

An evaluation of some special techniques for nuclear waste disposal in space

A preliminary examination is reported of several special ways for space disposal of nuclear waste material which utilize the radioactive heat in the waste to assist in the propulsion for deep space trajectories. These include use of the wastes in a thermoelectric generator (RTG) which operates an electric propulsion device and a radioisotope - thermal thruster which uses hydrogen or ammonia as the propellant. These propulsive devices are compared to the space tug and the space tug/solar electric propulsion combination for disposal of waste on a solar system escape trajectory. Such comparisons indicate that the waste-RTG approach has considerable potential provided the combined specific mass of the waste container - RTG system does not exceed approximately 150 kg/kw sub e. Several exploratory numerical calculations have been made for high earth orbit and Earth escape destinations.

Mackay, J. S.↗
NASA NTRS1974

Computer solutions of Wu's equations for compressible flow through turbomachines

Two computers programs, known as Matrix Through-Flow and Matrix Blade-To-Blade, for analyzing the meridional and blade-to-blade flow patterns are described. The numerical solutions are obtained by finite difference approximations to the governing Poisson-type differential equations for the stream function. Solutions for several turbomachines, giving flow patterns and velocity distributions, are included.

Smith, D. J. L.↗
NASA NTRS1974

Solving multiple scattering problems in planetary atmospheres

Multiple scattering problems, radiative transfer problems in planetary atmospheres within extended visible portion of the spectrum, are examined. The direct and inverse problems and the extinction coefficient are defined, along with other scattering characteristics. Albedos in semi-infinite and finite atmospheres are considered, as well as surface illumination, energy deposition, and polarization. The Eddington approximation figures prominently in the calculations. Precise numerical methods and analytical solutions are included.

Irvine, W. M.↗
NASA NTRS1974

On the theory of thermal runaway in the hydrogen envelope of a white dwarf

An evolutionary sequence was calculated for a white dwarf on which a hydrogen rich envelope is assumed to increase with time. The stellar models were computed by integrating numerically the system of stellar structure equations by means of the Henyey method. The accretion of matter was assumed to be quasi-static. Near the point of the chemical discontinuity, a temperature maximum is shown to arise, and hydrogen ignites; a thin shell energy source is formed which is thermally unstable. The resulting thermal runaway was investigated numerically and by means of a simple approximation based on the energy balance in the hydrogen burning shell source.

Redkoborodyy, Y. N.↗
NASA NTRS1974

Pioneer Solar Plasma and Magnetic Field Measurements in Interplanetary Space During August 2-17, 1972

Solar wind plasma and magnetic field measurements from Pioneers 9 and 10 during August 2-17, 1972, reveal complex and large-amplitude variations on a one-hour time scale and numerous discontinuities. During this time period an approximate radial alignment of the two spacecraft as seen from the Sun occurred with heliocentric distances of 0.8 AU for Pioneer 9 and 2.2 AU for Pioneer 10, both at 45 deg east of the Earth's solar longitude. The peak hourly average solar wind proton bulk velocity measured at Pioneer 9 was 990 km sec (exp -1) during hour 0 UT of August 5. The peak hourly average proton number density was 62 cm (exp -3) during hour 11 UT of August 3. The peak solar wind speeds are generally much reduced at Pioneer 10 compared with those observes at Pioneer 9. The peak 30 minute average magnetic field magnitude was 85 gamma during 1245 - 1315 UT of August 3. The Pioneer 9 data indicate passage of four fast forward interplanetary shocks, and one slow forward interplanetary shock.

Mihalov, J. D.↗
NASA NTRS1976

Theory of a cylindrical probe in a collisionless magnetoplasma

A theory is presented for a cylindrical electrostatic probe in a collisionless plasma in the case where the probe axis is inclined at an angle to a uniform magnetic field. The theory is applicable to electron collection, and under more restrictive conditions, to ion collection. For a probe at space potential, the theory is exact in the limit where probe radius is much less than Debye length. At attracting probe potentials, the theory yields an upper bound and an adiabatic limit for current collection. At repelling probe potentials, it provides a lower bound. The theory is valid if the ratios of probe radius to Debye length and probe radius to mean gyroradius are not simultaneously large enough to produce extrema in the probe sheath potential. The numerical current calculations are based on the approximation that particle orbits are helices near the probe, together with the use of kinetic theory to relate velocity distributions near the probe to those far from it. Probe characteristics are presented for inclination angles from 0 to 90 deg and for probe-radius mean-gyroradius ratios from 0.1 to infinity. For an angle of 0 deg, the end-effect current is calculated separately.

Laframboise, J. G.↗