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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 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

An Introduction of Numerical Methods for Unconstrained Nonlinear Equations

Many applications in computational physics are nonlinear problems. These nonlinear problems include quantitative object reconstruction problems, inverse transport problems, nuclear weapon design problems, and particle tracking on unstructured meshes. The numerical algorithms used to solve nonlinear equations should be robust, reliable, and efficient. Numerical methods for unconstrained nonlinear equations are introduced in the slides.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Fully relativistic complete active space self-consistent field for large molecules: Quasi-second-order minimax optimization

We develop an efficient algorithm for four-component complete active space self-consistent field (CASSCF) methods on the basis of the Dirac equation that takes into account spin–orbit and other relativistic effects self-consistently. Orbitals are optimized using a trust-region quasi-Newton method with Hessian updates so that energies are minimized with respect to rotations among electronic orbitals and maximized with respect to rotations between electronic and positronic orbitals. Utilizing density fitting and parallel computation, we demonstrate that Dirac–Coulomb CASSCF calculations can be routinely performed on systems with 100 atoms and a few heavy-elements. The convergence behavior and wall times for octachloridodirhenate(III) and a tungsten methylidene complex are presented. In addition, the excitation energies of octachloridodirhenate(III) are reported using a state-averaged variant.

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

Visualizing dispersive features in 2D image via minimum gradient method

Here, we developed a minimum gradient based method to track ridge features in a 2D image plot, which is a typical data representation in many momentum resolved spectroscopy experiments. Through both analytic formulation and numerical simulation, we compare this new method with existing DC (distribution curve) based and higher order derivative based analyses. We find that the new method has good noise resilience and enhanced contrast especially for weak intensity features and meanwhile preserves the quantitative local maxima information from the raw image. An algorithm is proposed to extract 1D ridge dispersion from the 2D image plot, whose quantitative application to angle-resolved photoemission spectroscopy measurements on high temperature superconductors is demonstrated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

An accurate and efficient fragmentation approach via the generalized many-body expansion for density matrices

With relevant chemical space growing larger and larger by the day, the ability to extend computational tractability over that larger space is of paramount importance in virtually all fields of science. The solution we aim to provide here for this issue is in the form of the generalized many-body expansion for building density matrices (GMBE-DM) based on the set-theoretical derivation with overlapping fragments, through which the energy can be obtained by a single Fock build. In combination with the purification scheme and the truncation at the one-body level, the DM-based GMBE(1)-DM-P approach shows both highly accurate absolute and relative energies for medium-to-large size water clusters with about an order of magnitude better than the corresponding energy-based GMBE(1) scheme. Simultaneously, GMBE(1)-DM-P is about an order of magnitude faster than the previously proposed MBE-DM scheme [F. Ballesteros and K. U. Lao, J. Chem. Theory Comput. 18, 179 (2022)] and is even faster than a supersystem calculation without significant parallelization to rescue the fragmentation method. For even more challenging systems including ion–water and ion–pair clusters, GMBE(1)-DM-P also performs about 3 and 30 times better than the energy-based GMBE(1) approach, respectively. In addition, this work provides the first overlapping fragmentation algorithm with a robust and effective binning scheme implemented internally in a popular quantum chemistry software package. Thus, GMBE(1)-DM-P opens a new door to accurately and efficiently describe noncovalent clusters using quantum mechanics.

Chemistry↗
DOE OSTI2018

A Quantum Random Number Generator Based on the 100-Mbit/s Poisson Photocount Statistics

A quantum random number generator is experimentally realized. The initial randomness source is a sequence of photocounts from quasi-single-photon radiation detected with a SiPM (Silicon Photo Multiplier) silicon avalanche detector array. The use of a SiPM provides a reliable control of the quantum nature of the Poisson photocount statistics. A special algorithm with nonexponential complexity allows one to extract from the Poisson process all the randomness contained in it, namely, a random uniform sequence of 0 and 1.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Adaptive variational simulation for open quantum systems

Emerging quantum hardware provides new possibilities for quantum simulation. While much of the research has focused on simulating closed quantum systems, the real-world quantum systems are mostly open. Therefore, it is essential to develop quantum algorithms that can effectively simulate open quantum systems. Here we present an adaptive variational quantum algorithm for simulating open quantum system dynamics described by the Lindblad equation. The algorithm is designed to build resource-efficient ansatze through the dynamical addition of operators by maintaining the simulation accuracy. We validate the effectiveness of our algorithm on both noiseless simulators and IBM quantum processors and observe good quantitative and qualitative agreement with the exact solution. We also investigate the scaling of the required resources with system size and accuracy and find polynomial behavior. Our results demonstrate that near-future quantum processors are capable of simulating open quantum systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Digital Quantum Simulation of the Schwinger Model and Symmetry Protection with Trapped Ions

Tracking the dynamics of physical systems in real time is a prime application of quantum computers. Using a trapped-ion system with up to six qubits, we simulate the real-time dynamics of a lattice gauge theory in 1+1 dimensions, i.e., the lattice Schwinger model, and demonstrate nonperturbative effects such as pair creation for times much longer than previously accessible. We study the gate requirement of two formulations of the model using the Suzuki-Trotter product formula, as well as the trade-off between errors from the ordering of the Hamiltonian terms, the Trotter step size, and experimental imperfections. To mitigate experimental errors, a recent symmetry-protection protocol for suppressing coherent errors and a symmetry-inspired postselection scheme are applied. This work demonstrates the integrated theoretical, algorithmic, and experimental approach that is essential for efficient simulation of lattice gauge theories and other complex physical systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Electromagnetic field of a charge intersecting a cold plasma boundary in a waveguide

We analyze the electromagnetic field of a charge crossing a boundary between a vacuum and cold plasma in a waveguide. We obtain exact expressions for the field components and the spectral density of the transition radiation. With the steepest descent technique, we investigate the field components. We show that the electromagnetic field has a different structure in a vacuum than in cold plasma. We also develop an algorithm for the computation of the field based on a certain transformation of the integration path. The behavior of the field depending on distance and time and the spectral density depending on frequency are explored for different charge velocities. Some important physical effects are noted. A considerable increase and concentration of the field near the wave front in the plasma is observed for the case of ultrarelativistic particles. In the plasma, the mode envelopes and spectral density show zero points when the charge velocity is within certain limits.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Quantum Markov chain Monte Carlo with digital dissipative dynamics on quantum computers

Modeling the dynamics of a quantum system connected to the environment is critical for advancing our understanding of complex quantum processes, as most quantum processes in nature are affected by an environment. Modeling a macroscopic environment on a quantum simulator may be achieved by coupling independent ancilla qubits that facilitate energy exchange in an appropriate manner with the system and mimic an environment. This approach requires a large, and possibly exponential number of ancillary degrees of freedom which is impractical. In contrast, we develop a digital quantum algorithm that simulates interaction with an environment using a small number of ancilla qubits. By combining periodic modulation of the ancilla energies, or spectral combing, with periodic reset operations, we are able to mimic interaction with a large environment and generate thermal states of interacting many-body systems. We evaluate the algorithm by simulating preparation of thermal states of the transverse Ising model. Our algorithm can also be viewed as a quantum Markov chain Monte Carlo process that allows sampling of the Gibbs distribution of a multivariate model. To illustrate this we evaluate the accuracy of sampling Gibbs distributions of simple probabilistic graphical models using the algorithm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

HRSSA – Efficient hybrid stochastic simulation for spatially homogeneous biochemical reaction networks

This paper introduces HRSSA (Hybrid Rejection-based Stochastic Simulation Algorithm), a new efficient hybrid stochastic simulation algorithm for spatially homogeneous biochemical reaction networks. HRSSA is built on top of RSSA, an exact stochastic simulation algorithm which relies on propensity bounds to select next reaction firings and to reduce the average number of reaction propensity updates needed during the simulation. HRSSA exploits the computational advantage of propensity bounds to manage time-varying transition propensities and to apply dynamic partitioning of reactions, which constitute the two most significant bottlenecks of hybrid simulation. A comprehensive set of simulation benchmarks is provided for evaluating performance and accuracy of HRSSA against other state of the art algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Approximate solutions of acoustic 3D integral equation and their application to seismic modeling and full-waveform inversion

Over the recent decades, a number of fast approximate solutions of Lippmann–Schwinger equation, which are more accurate than classic Born and Rytov approximations, were proposed in the field of electromagnetic modeling. Those developments could be naturally extended to acoustic and elastic fields; however, until recently, they were almost unknown in seismology. This paper presents several solutions of this kind applied to acoustic modeling for both lossy and lossless media. We evaluated the numerical merits of those methods and provide an estimation of their numerical complexity. In our numerical realization we use the matrix-free implementation of the corresponding integral operator. We study the accuracy of those approximate solutions and demonstrate, that the quasi-analytical approximation is more accurate, than the Born approximation. Further, we apply the quasi-analytical approximation to the solution of the inverse problem. It is demonstrated that, this approach improves the estimation of the data gradient, comparing to the Born approximation. The developed inversion algorithm is based on the conjugate-gradient type optimization. Numerical model study demonstrates that the quasi-analytical solution significantly reduces computation time of the seismic full-waveform inversion. We also show how the quasi-analytical approximation can be extended to the case of elastic wavefield.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms

Current descriptions of the ab initio density matrix renormalization group (DMRG) algorithm use two superficially different languages: an older language of the renormalization group and renormalized operators, and a more recent language of matrix product states and matrix product operators. The same algorithm can appear dramatically different when written in the two different vocabularies. Here, we carefully describe the translation between the two languages in several contexts. First, we describe how to efficiently implement the ab initio DMRG sweep using a matrix product operator based code, and the equivalence to the original renormalized operator implementation. Next we describe how to implement the general matrix product operator/matrix product state algebra within a pure renormalized operator-based DMRG code. Finally, we discuss two improvements of the ab initio DMRG sweep algorithm motivated by matrix product operator language: Hamiltonian compression, and a sum over operators representation that allows for perfect computational parallelism. The connections and correspondences described here serve to link the future developments with the past and are important in the efficient implementation of continuing advances in ab initio DMRG and related algorithms.

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

Dielectric screening and vacancy formation for large neutral and charged Si n H m ( n > 1500 ) nanocrystals using real-space pseudopotentials

A commonly used procedure for computing the properties of defects in crystalline materials is to consider a large supercell that includes the defect of interest. This is a straightforward technique as standard energy band codes can be used for such computations. For neutral defects, the only impediment of such an approach is to avoid defect-defect interactions between adjoining cells. However, this procedure can be complex if the defect of interest is charged as the system at large contains Coulombic divergences. Moreover, some have recently argued that the conventional definition of formation energies for charged defects cannot be reconciled with statistical mechanics. Here, we focus on an alternative approach. We consider large nanocrystals wherein a charged defect can be placed. Since the system is confined, a charged defect within the nanocrystal does not result in a Coulombic divergence. The chief impediment is computational, i.e., while no defect-defect or Coulombic divergences are present, the nanocrystal must be sufficiently large to allow the system to properly replicate a bulklike configuration. With the development of new algorithms and hardware advances, computations for systems of sufficient size to address this issue are feasible. In particular, we solve the Kohn-Sham equation in real space using pseudopotential-density-functional theory for large silicon nanocrystals, which contain thousands of atoms. Further, we focus on (i) the screening of a point charge and (ii) the formation of a charged vacancy in hydrogen-terminated silicon nanocrystals. This approach allows us to examine the role of quantum confinement in addition to exploring the bulk limit. Comparisons to other methods confirm the viability of this approach.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Developing a Learning Algorithm-Generated Empirical Relaxer

One of the main difficulties when running Arbitrary Lagrangian-Eulerian (ALE) simulations is determining how much to relax the mesh during the Eulerian step. This determination is currently made by the user on a simulation-by-simulation basis. We present a Learning Algorithm-Generated Empirical Relaxer (LAGER) which uses a regressive random forest algorithm to automate this decision process. We also demonstrate that LAGER successfully relaxes a variety of test problems, maintains simulation accuracy, and has the potential to significantly decrease both the person-hours and computational hours needed to run a successful ALE simulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Zero and Finite Temperature Quantum Simulations Powered by Quantum Magic

We introduce a quantum information theory-inspired method to improve the characterization of many-body Hamiltonians on near-term quantum devices. We design a new class of similarity transformations that, when applied as a preprocessing step, can substantially simplify a Hamiltonian for subsequent analysis on quantum hardware. By design, these transformations can be identified and applied efficiently using purely classical resources. In practice, these transformations allow us to shorten requisite physical circuit-depths, overcoming constraints imposed by imperfect near-term hardware. Importantly, the quality of our transformations is t u n a b l e : we define a 'ladder' of transformations that yields increasingly simple Hamiltonians at the cost of more classical computation. Using quantum chemistry as a benchmark application, we demonstrate that our protocol leads to significant performance improvements for zero and finite temperature free energy calculations on both digital and analog quantum hardware. Specifically, our energy estimates not only outperform traditional Hartree-Fock solutions, but this performance gap also consistently widens as we tune up the quality of our transformations. In short, our quantum information-based approach opens promising new pathways to realizing useful and feasible quantum chemistry algorithms on near-term hardware.

Physics↗
NASA NTRS2018

Comparing and Integrating Constraint Programming and Temporal Planning for Quantum Circuit Compilation

Recently, the makespan-minimization problem of compiling a general class of quantum algorithms into near-term quantum processors has been introduced to the AI community. The research demonstrated that temporal planning is a strong solution approach for the studied class of quantum circuit compilation (QCC) problems. In this paper, we explore the use of methods from operations research, specifically constraint programming (CP), as an alternative and complementary approach to temporal planning. We also extend previous work by introducing two new problem variations that incorporate important characteristics identified by the quantum computing community. We apply temporal planning and CP to the baseline and extended QCC problems as both stand-alone and hybrid approaches. The hybrid method uses solutions found by temporal planning to warm-start CP, leveraging the ability of temporal planning to find satisficing solutions to problems with a high degree of task optionality, an area that CP typically struggles with. These solutions are then used to seed the CP formulation which significantly benefits from inferred bounds on planning horizon and task counts provided by the warm-start. Our extensive empirical evaluation indicates that while stand-alone CP is not competitive with temporal planning, except for the smallest problems, CP in a hybrid setting is beneficial for all temporal planners in all problem classes.

quantum circuit compilation↗
DOE OSTI2016

An algorithm for computing the 2D structure of fast rotating stars

Stars may be understood as self-gravitating masses of a compressible fluid whose radiative cooling is compensated by nuclear reactions or gravitational contraction. The understanding of their time evolution requires the use of detailed models that account for a complex microphysics including that of opacities, equation of state and nuclear reactions. The present stellar models are essentially one-dimensional, namely spherically symmetric. However, the interpretation of recent data like the surface abundances of elements or the distribution of internal rotation have reached the limits of validity of one-dimensional models because of their very simplified representation of large-scale fluid flows. In this article, we describe the ESTER code, which is the first code able to compute in a consistent way a two-dimensional model of a fast rotating star including its large-scale flows. Compared to classical 1D stellar evolution codes, many numerical innovations have been introduced to deal with this complex problem. First, the spectral discretization based on spherical harmonics and Chebyshev polynomials is used to represent the 2D axisymmetric fields. A nonlinear mapping maps the spheroidal star and allows a smooth spectral representation of the fields. The properties of Picard and Newton iterations for solving the nonlinear partial differential equations of the problem are discussed. It turns out that the Picard scheme is efficient on the computation of the simple polytropic stars, but Newton algorithm is unsurpassed when stellar models include complex microphysics. Finally, we discuss the numerical efficiency of our solver of Newton iterations. This linear solver combines the iterative Conjugate Gradient Squared algorithm together with an LU-factorization serving as a preconditioner of the Jacobian matrix.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Physical formulation and numerical algorithm for simulating N immiscible incompressible fluids involving general order parameters

We present a family of physical formulations, and a numerical algorithm, based on a class of general order parameters for simulating the motion of a mixture of N (N⩾2) immiscible incompressible fluids with given densities, dynamic viscosities, and pairwise surface tensions. The N-phase formulations stem from a phase field model we developed in a recent work based on the conservations of mass/momentum, and the second law of thermodynamics. The introduction of general order parameters leads to an extremely strongly-coupled system of (N−1) phase field equations. On the other hand, the general form enables one to compute the N-phase mixing energy density coefficients in an explicit fashion in terms of the pairwise surface tensions. We show that the increased complexity in the form of the phase field equations associated with general order parameters in actuality does not cause essential computational difficulties. Our numerical algorithm reformulates the (N−1) strongly-coupled phase field equations for general order parameters into 2(N−1) Helmholtz-type equations that are completely de-coupled from one another. This leads to a computational complexity comparable to that for the simplified phase field equations associated with certain special choice of the order parameters. We demonstrate the capabilities of the method developed herein using several test problems involving multiple fluid phases and large contrasts in densities and viscosities among the multitude of fluids. In particular, by comparing simulation results with the Langmuir–de Gennes theory of floating liquid lenses we show that the method using general order parameters produces physically accurate results for multiple fluid phases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗