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At least 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Reduction of the molecular hamiltonian matrix using quantum community detection

Abstract Quantum chemistry is interested in calculating ground and excited states of molecular systems by solving the electronic Schrödinger equation. The exact numerical solution of this equation, frequently represented as an eigenvalue problem, remains unfeasible for most molecules and requires approximate methods. In this paper we introduce the use of Quantum Community Detection performed using the D-Wave quantum annealer to reduce the molecular Hamiltonian matrix in Slater determinant basis without chemical knowledge. Given a molecule represented by a matrix of Slater determinants, the connectivity between Slater determinants (as off-diagonal elements) is viewed as a graph adjacency matrix for determining multiple communities based on modularity maximization. A gauge metric based on perturbation theory is used to determine the lowest energy cluster. This cluster or sub-matrix of Slater determinants is used to calculate approximate ground state and excited state energies within chemical accuracy. The details of this method are described along with demonstrating its performance across multiple molecules of interest and bond dissociation cases. These examples provide proof-of-principle results for approximate solution of the electronic structure problem using quantum computing. This approach is general and shows potential to reduce the computational complexity of post-Hartree–Fock methods as future advances in quantum hardware become available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2002

Scaling Laws Applied to a Modal Formulation of the Aeroservoelastic Equations

A method of scaling is described that easily converts the aeroelastic equations of motion of a full-sized aircraft into ones of a wind-tunnel model. To implement the method, a set of rules is provided for the conversion process involving matrix operations with scale factors. In addition, a technique for analytically incorporating a spring mounting system into the aeroelastic equations is also presented. As an example problem, a finite element model of a full-sized aircraft is introduced from the High Speed Research (HSR) program to exercise the scaling method. With a set of scale factor values, a brief outline is given of a procedure to generate the first-order aeroservoelastic analytical model representing the wind-tunnel model. To verify the scaling process as applied to the example problem, the root-locus patterns from the full-sized vehicle and the wind-tunnel model are compared to see if the root magnitudes scale with the frequency scale factor value. Selected time-history results are given from a numerical simulation of an active-controlled wind-tunnel model to demonstrate the utility of the scaling process.

Pototzky, Anthony S.↗
DOE OSTI2022

Anyon scattering from lightcone Hamiltonian: the singlet channel

We study U(N) Chern-Simons theory coupled to massive fundamental fermions in the lightcone Hamiltonian formalism. Focusing on the planar limit, we introduce a consistent regularization scheme, identify the counter terms needed to restore relativistic invariance, and formulate scattering theory in terms of unambiguously defined asymptotic states. We determine the 2 → 2 planar S-matrix element in the singlet channel by solving the Lippmann-Schwinger equation to all orders, establishing a result previously conjectured in the literature.

1/N expansion↗
DOE OSTI2023

Simulation toolkit for digital material characterization of large image-based microstructures

In this paper, an efficient image-based simulation toolkit for material characterization is presented, which is scalable to work from personal computers to workstations. The effective thermal conductivity, elasticity, and permeability are evaluated employing a computational homogenization framework based on the Finite Element Method (FEM). Two complementary open-source packages are presented: one developed in Python, which can convert digital images into voxel meshes (pyTomoviewer); the other developed in Julia, that can run numerical simulations to compute effective material properties (chpack). Also, a CUDA C version of chpack is provided (chfem_gpu). They were designed to deal with large multi-phase models, so strategies were devised to minimize their memory footprint, while avoiding a high toll on execution time. The voxel-based approach significantly simplifies the FEM meshes and allows efficient matrix-free implementations. In that sense, to handle large linear systems of equations, the element-by-element (EBE) technique is adopted, in conjunction with a low-memory implementation of the Preconditioned Conjugate Gradient (PCG) method. Finally, the code was thoroughly tested on an artificial geometry made of a square array of cylinders, for which analytical solutions exist, as well as on a real micro-tomographic reconstruction of FiberForm TM , a carbon preform commonly used in thermal protection systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Correlated Dirac–Coulomb–Breit multiconfigurational self-consistent-field methods

The fully correlated frequency-independent Dirac–Coulomb–Breit Hamiltonian provides the most accurate description of electron–electron interaction before going to a genuine relativistic quantum electrodynamics theory of many-electron systems. In this work, we introduce a correlated Dirac–Coulomb–Breit multiconfigurational self-consistent-field method within the frameworks of complete active space and density matrix renormalization group. In this approach, the Dirac–Coulomb–Breit Hamiltonian is included variationally in both the mean-field and correlated electron treatment. Here, we also analyze the importance of the Breit operator in electron correlation and the rotation between the positive- and negative-orbital space in the no-virtual-pair approximation. Atomic fine-structure splittings and lanthanide contraction in diatomic fluorides are used as benchmark studies to understand the contribution from the Breit correlation.

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

Scattering using real-time path integrals

Background: Path integrals are a powerful tool for solving problems in quantum theory that are not amenable to a treatment by perturbation theory. Most path integral computations require an analytic continuation to imaginary time. While imaginary time treatments of scattering are possible, imaginary time is not a natural framework for treating scattering problems. More importantly, quantum algorithms for calculating path integrals require real-time evolution. Purpose: Here, we test a recently introduced method for performing direct calculations of scattering observables using real-time path integrals in order to understand the challenges facing real-time path integral calculations of scattering observables. Method: The computations are based on a new interpretation of the path integral as the expectation value of a potential functional on cylinder sets of continuous paths with respect to a complex probability distribution. The method can in principle be applied to arbitrary short-range potentials. Results: The method is applied to compute matrix elements of Møller wave operators applied to narrow wave packets. These are used to calculate half-shell sharp-momentum transition matrix elements for one-dimensional potential scattering. The calculations for half-shell transition operator matrix elements converge to the numerical solution of the Lippmann-Schwinger equation. Conclusions: This work presents a proof in principle that scattering observables can be computed using real-time Feynman path integrals. While the computational method is not efficient, it can be improved. It provides a laboratory for studying quantum computational algorithms that are applicable to scattering problems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Simulation and Reynolds-averaged Navier-Stokes modeling of a three-component Rayleigh-Taylor mixing problem with thermonuclear burn

Rayleigh-Taylor mixing in the presence of a third component with intermediate density is investigated through three-dimensional large-eddy simulation (LES) with a high-order compact finite-difference code. Two configurations are considered: (1) a symmetric configuration in which the Atwood number between the heavy and intermediate components matches the Atwood number between the intermediate and light components and (2) an asymmetric configuration in which the Atwood number between the heavy and intermediate components is an order of magnitude greater than the Atwood number between the intermediate and light components. Mass fraction covariances are extracted, and proposed Reynolds-averaged Navier-Stokes (RANS) closures for density-specific-volume and density-mass-fraction covariances are evaluated in an a priori fashion. Additionally, a multicomponent extension of the k - Φ - L - a - V RANS model [Morgan, Phys. Rev. E 104, 015107 (2021)] is presented which includes model equations for the upper-triangular elements of the mass fraction covariance matrix. This model, referred to as the k - Φ - L - a - C model, is compared against results from LES and against other RANS models. Profiles of average mass fraction, mass-fraction covariance, and density-specific-volume covariance obtained with the k - Φ - L - a - C model are found to agree well with LES data. Finally, the impact of three-component turbulent mixing on average reaction rate is investigated in both premixed and nonpremixed cases by heating the mixing layer and allowing it to undergo thermonuclear (TN) burn. A closure model for average reaction rate is proposed for use with the k - Φ - L - a - C model, and when this model is applied, improved agreement is obtained between LES and RANS in total TN neutron production.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1962

GENERAL INSTABILITY OF ORTHOGONALLY STIFFENED CYLINDRICAL SHELLS

Earlier research at the National Aeronautics Research Institute (N.L.R.), Amsterdam, which forms the basis of recent work is reviewed. This early work refers to 2 schemes: the orthotropic shell and, in view of buckling modes where the half wave length is of the order of the ring distance, the shell with continuously distributed stringers and discrete rings. Linear theory is considered to be adequate for these structures, where the imperfections are small in comparison to the height of the ring sections. Recent developments account for pressure difference in addition to axial compression, for the correct stiffness matrix of skin panels in the post-buckling stage and for stringer bending due to hoop stresses in the skin, which are of importance as has been shown by the investigation of the post-buckling behaviour. Numerical data for the stiffness matrix of skin panels have been established. Numerical evaluation of the stability equation has not been performed as yet.

SHELL STABILITY↗
NASA NTRS1972

Analysis of heat transfer in a porous cooled wall with variable pressure and temperature along the coolant exit boundary

Fluid from a reservior at constant pressure and temperature is forced through a porous wall of uniform thickness. The boundary through which the fluid exits has specified variations in pressure and temperature along it in one direction so that the flow and heat transfer are two-dimensional. The local fluid and matrix temperatures are assumed to be equal and therefore a single energy equation governs the temperature distribution within the wall. The solution is obtained by transforming this energy equation into potential plane coordinates, which results in a separable equation. A technique yielding an integral equation is used to adapt the general solution so that it satisfies the variable-pressure boundary condition. Analytical expressions are given for the normal exit velocity and heat flux along the exit boundary. Illustrative examples are carried out which indicate to what extent the solution is locally one-dimensional.

Siegel, R.↗
NASA NTRS1972

Two-dimensional finite-element temperature variance analysis

The finite element method is extended to thermal analysis by forming a variance analysis of temperature results so that the sensitivity of predicted temperatures to uncertainties in input variables is determined. The temperature fields within a finite number of elements are described in terms of the temperatures of vertices and the variational principle is used to minimize the integral equation describing thermal potential energy. A computer calculation yields the desired solution matrix of predicted temperatures and provides information about initial thermal parameters and their associated errors. Sample calculations show that all predicted temperatures are most effected by temperature values along fixed boundaries; more accurate specifications of these temperatures reduce errors in thermal calculations.

Heuser, J. S.↗
NASA NTRS1972

A numerical algorithm suggested by problems of transport in periodic media - The matrix case.

Extension of Allen and Wing's (1970) previous work on problems of transport in periodic media to the matrix case. A method in the form of a complete set of equations is presented that may be used without any further analytical work by investigators interested in computing solutions to problems of the type the method is designed to handle. All the formulas have been checked out numerically, and their effectiveness is demonstrated by numerical examples.

Allen, R. C., Jr.↗
NASA NTRS1972

An improved general algorithm for arbitrary pole assignment.

A new pole-placement algorithm for multi-input controllable systems is presented. The algorithm can be used to obtain real-valued feedback gains for arbitrarily specified real and complex, distinct or multiple eigenvalues. The multi-input controllable time-invariant system is converted to a single-input system. Pole assignment is achieved by making use of certain properties of the equation TF - AT = D, where A is the open-loop system matrix and F represents a matrix having the desired closed-loop eigenvalues.

Willner, L.↗
NASA NTRS1973

Diffusion in a unidirectional filament reinforced metal composite.

A theoretical analysis has been developed to describe composition changes resulting from exposure of a unidirectional filament reinforced metal composite to an elevated temperature environment. The analysis was based on a simple superposition of finite-difference solutions of the diffusion equation, and was applicable to the case for which the filament and matrix metals comprised an isomorphous binary alloy system. The possibility of chemical reaction between filaments and matrix was excluded. Excellent agreement was obtained between calculated concentration profiles and results of quantitative electron microprobe analyses of nickel filament reinforced copper samples.

Herring, H. W.↗
NASA NTRS1974

Aeroelastic stability of coupled flap-lag motion of hingeless helicopter blades at arbitrary advance ratios

Equations for large amplitude coupled flap-lag motion of a hingeless elastic helicopter blade in forward flight are derived. Only a torsionally rigid blade excited by quasi-steady aerodynamic loads is considered. The effects of reversed flow together with some new terms due to radial flow are included. Using Galerkin's method the spatial dependence is eliminated and the equations are linearized about a suitable equilibrium position. The resulting system of homogeneous periodic equations is solved using multivariable Floquet-Liapunov theory, and the transition matrix at the end of the period is evaluated by two separate methods. Computational efficiency of the two numerical methods is compared. Results illustrating the effects of forward flight and various important blade parameters on the stability boundaries are presented.

Friedmann, P.↗
NASA NTRS1974

Flap-lag dynamics of hingeless helicopter blades at moderate and high advance ratios

Equations for large amplitude coupled flaplag motion of a hingeless elastic helicopter blade in forward flight are derived. Only a torsionally rigid blade exicted by quasi-steady aerodynamic loads is considered. The effects of reversed flow together with some new terms due to forward flight are included. Using Galerkin's method the spatial dependence is eliminated and the equations are linearized about a suitable equilibrium position. The resulting system of equations is solved using multivariable Floquet-Liapunov theory, and the transition matrix at the end of the period is evaluated by two separate methods. Results illustrating the effects of forward flight and various important blade parameters on the stability boundaries are presented.

Friedman, P.↗
NASA NTRS1975

Relaxation methods in fluid mechanics

The present work considers the iterative solution of a coupled set of difference equations and examines methods that carry successive approximates to a state that is invariant with further iteration and independent of the initial guess. Methods are studied with regard to their efficiency and economy of computer resources. The basic principles of classical relaxation are set forth, with attention confined to linear elliptic equations. This discussion involves the evaluation of the spectral radius that is the magnitude of the eigenvalue with largest modulus. The subject of relaxation is then related to the study of ordinary differential equations and hyperbolic partial differential equations. Problems that occur when linearly dependent eigenvectors appear in the relaxation matrix are discussed, leading to multiply connected eigenvalues in the Jordan canonical form. Finally, a brief survey of relaxation methods used in aerodynamics is given.

Lomax, H.↗
NASA NTRS1983

Triangular system solutions on an optical systolic processor

It is noted that the simplified system of equations presented by Casasent and Ghosh (1983) can also be solved optically. One realization of this is described, with attention given to data flow and speed for the case of a lower triangular system of equations. The solution of an upper triangular system of equations can be handled in analogous fashion. The problem requires a matrix-vector processor. Only one carrier frequency input to the acoustooptic cell and only one output detector are used. To multiply a matrix by a vector in this system, the time-multiplexed vector elements are fed into the acoustooptic cell.

Ghosh, A.↗