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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix

We present an iterative algorithm for computing an invariant subspace associated with the algebraically smallest eigenvalues of a large sparse or structured Hermitian matrix A. We are interested in the case in which the dimension of the invariant subspace is large (e.g., over several hundreds or thousands) even though it may still be small relative to the dimension of A. These problems arise from, for example, density functional theory (DFT) based electronic structure calculations for complex materials. The key feature of our algorithm is that it performs fewer Rayleigh–Ritz calculations compared to existing algorithms such as the locally optimal block preconditioned conjugate gradient or the Davidson algorithm. It is a block algorithm, and hence can take advantage of efficient BLAS3 operations and be implemented with multiple levels of concurrency. We discuss a number of practical issues that must be addressed in order to implement the algorithm efficiently on a high performance computer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2003

Eigensolver for a Sparse, Large Hermitian Matrix

A parallel-processing computer program finds a few eigenvalues in a sparse Hermitian matrix that contains as many as 100 million diagonal elements. This program finds the eigenvalues faster, using less memory, than do other, comparable eigensolver programs. This program implements a Lanczos algorithm in the American National Standards Institute/ International Organization for Standardization (ANSI/ISO) C computing language, using the Message Passing Interface (MPI) standard to complement an eigensolver in PARPACK. [PARPACK (Parallel Arnoldi Package) is an extension, to parallel-processing computer architectures, of ARPACK (Arnoldi Package), which is a collection of Fortran 77 subroutines that solve large-scale eigenvalue problems.] The eigensolver runs on Beowulf clusters of computers at the Jet Propulsion Laboratory (JPL).

Tisdale, E. Robert↗
DOE OSTI2016

Symmetric quadratic Hamiltonians with pseudo-Hermitian matrix representation

We prove that any symmetric Hamiltonian that is a quadratic function of the coordinates and momenta has a pseudo-Hermitian adjoint or regular matrix representation. The eigenvalues of the latter matrix are the natural frequencies of the Hamiltonian operator. When all the eigenvalues of the matrix are real, then the spectrum of the symmetric Hamiltonian is real and the operator is Hermitian. As illustrative examples we choose the quadratic Hamiltonians that model a pair of coupled resonators with balanced gain and loss, the electromagnetic self-force on an oscillating charged particle and an active LRC circuit. -- Highlights: •Symmetric quadratic operators are useful models for many physical applications. •Any such operator exhibits a pseudo-Hermitian matrix representation. •Its eigenvalues are the natural frequencies of the Hamiltonian operator. •The eigenvalues may be real or complex and describe a phase transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Interpolation between Airy and Poisson statistics for unitary chiral non-Hermitian random matrix ensembles

We consider a family of chiral non-Hermitian Gaussian random matrices in the unitarily invariant symmetry class. The eigenvalue distribution in this model is expressed in terms of Laguerre polynomials in the complex plane. These are orthogonal with respect to a non-Gaussian weight including a modified Bessel function of the second kind, and we give an elementary proof for this. In the large n limit, the eigenvalue statistics at the spectral edge close to the real axis are described by the same family of kernels interpolating between Airy and Poisson that was recently found by one of the authors for the elliptic Ginibre ensemble. We conclude that this scaling limit is universal, appearing for two different non-Hermitian random matrix ensembles with unitary symmetry. As a second result we give an equivalent form for the interpolating Airy kernel in terms of a single real integral, similar to representations for the asymptotic kernel in the bulk and at the hard edge of the spectrum. This makes its structure as a one-parameter deformation of the Airy kernel more transparent.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1993

Polar decomposition for attitude determination from vector observations

This work treats the problem of weighted least squares fitting of a 3D Euclidean-coordinate transformation matrix to a set of unit vectors measured in the reference and transformed coordinates. A closed-form analytic solution to the problem is re-derived. The fact that the solution is the closest orthogonal matrix to some matrix defined on the measured vectors and their weights is clearly demonstrated. Several known algorithms for computing the analytic closed form solution are considered. An algorithm is discussed which is based on the polar decomposition of matrices into the closest unitary matrix to the decomposed matrix and a Hermitian matrix. A somewhat longer improved algorithm is suggested too. A comparison of several algorithms is carried out using simulated data as well as real data from the Upper Atmosphere Research Satellite. The comparison is based on accuracy and time consumption. It is concluded that the algorithms based on polar decomposition yield a simple although somewhat less accurate solution. The precision of the latter algorithms increase with the number of the measured vectors and with the accuracy of their measurement.

Bar-Itzhack, Itzhack Y.↗
DOE OSTI2010

New Phenomena in NC Field Theory and Emergent Spacetime Geometry

We give a brief review of two nonperturbative phenomena typical of noncommutative field theory which are known to lead to the perturbative instability known as the UV-IR mixing. The first phenomena concerns the emergence/evaporation of spacetime geometry in matrix models which describe perturbative noncommutative gauge theory on fuzzy backgrounds. In particular we show that the transition from a geometrical background to a matrix phase makes the description of noncommutative gauge theory in terms of fields via the Weyl map only valid below a critical value g*. The second phenomena concerns the appearance of a nonuniform ordered phase in noncommutative scalar {phi}{sup 4} field theory and the spontaneous symmetry breaking of translational/rotational invariance which happens even in two dimensions. We argue that this phenomena also originates in the underlying matrix degrees of freedom of the noncommutative field theory. Furthermore it is conjectured that in addition to the usual WF fixed point at {theta} = 0 there must exist a novel fixed point at {theta} = {infinity} corresponding to the quartic hermitian matrix model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Energy bands: Chern numbers and symmetry

Energy bands formed by rotation-vibrational states of molecules in the presence of symmetry and their qualitative modifications under variation of some control parameters are studied within the semi-quantum model. Rotational variables are treated as classical whereas a finite set of vibrational states is considered as quantum. In the two-state approximation the system is described in terms of a fiber bundle with the base space being a two-dimensional sphere, the classical phase space for rotational variables. Generically this rank 2 complex vector bundle can be decomposed into two complex line bundles characterized by a topological invariant, the first Chern class. A general method of explicit calculation of Chern classes and of their possible modifications under variation of control parameters in the presence of symmetry is suggested. The construction of iso-Chern diagrams which split the space of control parameters into connected domains with fixed Chern numbers is suggested. A detailed analysis of the rovibrational model Hamiltonian for a D{sub 3} invariant molecule possessing two vibrational states transforming according to the two-dimensional irreducible representation is done to illustrate non-trivial restrictions imposed by symmetry on possible values of Chern classes. - Highlights: > Complex line bundles associated with eigenvalues of 2x2 Hermitian matrix Hamiltonians. > Hamiltonians are defined on the 2-sphere and invariant under symmetry groups. > Symmetry permits only some special integers as Chern numbers. > For SO(2) symmetry, the possible values are 0, {+-}K, where K is an index of the representation. > For D{sub 3} symmetry, the possible values are {+-}2, {+-}4 within our model Hamiltonians.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

O'Connell's process as a vicious Brownian motion

Vicious Brownian motion is a diffusion scaling limit of Fisher's vicious walk model, which is a system of Brownian particles in one dimension such that if two motions meet they kill each other. We consider the vicious Brownian motions conditioned never to collide with each other and call it noncolliding Brownian motion. This conditional diffusion process is equivalent to the eigenvalue process of the Hermitian-matrix-valued Brownian motion studied by Dyson [J. Math. Phys. 3, 1191 (1962)]. Recently, O'Connell [Ann. Probab. (to be published)] introduced a generalization of the noncolliding Brownian motion by using the eigenfunctions (the Whittaker functions) of the quantum Toda lattice in order to analyze a directed polymer model in 1 + 1 dimensions. We consider a system of one-dimensional Brownian motions with a long-ranged killing term as a generalization of the vicious Brownian motion and construct the O'Connell process as a conditional process of the killing Brownian motions to survive forever.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Velocity space degrees of freedom of plasma fluctuations

We present the first measurements of a plasma velocity-space cross-correlation matrix. A singular value decomposition is applied to this inherently Hermitian matrix, and the relation between the eigenmodes and the plasma kinetic fluctuation modes is explored. A generalized wave admittance is introduced for these eigenmodes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Position Operators in Terms of Converging Finite-Dimensional Matrices and Their Intertwining with Geometry, Transport, and Gauge

The position operator 𝑟̂ appears as 𝑖∂ 𝑝 in wave mechanics, while its matrix form (e.g., under a Bloch basis) is well known diverging in diagonals, causing difficulties in basis transformation, observable yielding, etc. We aim to find a convergent r-matrix (CRM) to improve the existing divergent r-matrix (DRM), and investigate its influence at both the conceptual and the application levels. A key modification is increasing the familiar substitution of 𝑟̂ by 𝑖∂ 𝑝 to 𝑖∑ 𝑗 ∂ 𝑘 𝑗 , namely the N-th Weyl algebra. Resolving the divergence makes r-matrix rigorously defined, and we are able to show r-matrix is distinct from a spin matrix in terms of its defining principles, transformation behavior, and the observable it yields. Conceptually, the CRM fills the logical gap between the r-matrix and the Berry connection (this unremarked vagueness has caused the diagonal divergence). In application, we focus on transport, and discover that the Hermitian matrix is not identical with the associative Hermitian operator, i.e., 𝑟 𝑚,𝑛 = 𝑟$^∗_{𝑛,𝑚}$ ⇎ 𝑟̂ = 𝑟̂ † , which subtly affects the celebrated Berry curvature formula for adiabatic current. We also discuss how such a non-representation CRM can contribute to building a unified transport theory.

Weyl algebras↗
DOE OSTI2024

Normalization of ZZ instanton amplitudes in type 0B minimal superstring theory

Abstract We study ZZ instanton corrections in the (2,4k)$$ \mathcal{N} $$ N = 1 minimal superstring theory with the type 0B GSO projection, which becomes the type 0B$$ \mathcal{N} $$ N = 1 super-JT gravity in thek→ ∞ limit. Each member of the (2,4k) family of theories has two phases distinguished by the sign of the Liouville bulk cosmological constant. The worldsheet method for computing the one-loop normalization constant multiplying the instanton corrections gives an ill-defined answer in both phases. We fix these divergences using insights from string field theory and find finite, unambiguous results. Each member of the (2,4k) family of theories is dual to a double-scaled one-matrix integral, where the double-scaling limit can be obtained starting either from a unitary matrix integral with a leading one-cut saddle point, or from a hermitian matrix integral with a leading two-cut saddle point. The matrix integral exhibits a gap-closing transition, which is the same as the double-scaled Gross-Witten-Wadia transition whenk= 1. We also compute instanton corrections in the double-scaled matrix integral for allkand in both phases, and find perfect agreement with the string theory results.

Physics↗
DOE OSTI2016

Grassmann matrix quantum mechanics

We explore quantum mechanical theories whose fundamental degrees of freedom are rectangular matrices with Grassmann valued matrix elements. We study particular models where the low energy sector can be described in terms of a bosonic Hermitian matrix quantum mechanics. We describe the classical curved phase space that emerges in the low energy sector. The phase space lives on a compact Kähler manifold parameterized by a complex matrix, of the type discovered some time ago by Berezin. The emergence of a semiclassical bosonic matrix quantum mechanics at low energies requires that the original Grassmann matrices be in the long rectangular limit. In conclusion, we discuss possible holographic interpretations of such matrix models which, by construction, are endowed with a finite dimensional Hilbert space.

1/N expansion↗
DOE OSTI2019

Simulating X-ray Absorption Spectra with Linear-Response Density Cumulant Theory

We present a new approach for simulating X-ray absorption spectra based on linear-response density cumulant theory (LR-DCT) [Copan, A. V.; Sokolov, A. Yu. J. Chem. Theory Comput. 2018, 14, 4097–4108]. Our new method combines the LR-ODC-12 formulation of LR-DCT with core- valence separation approximation (CVS) that allows us to efficiently access high-energy core-excited states. We describe our computer implementation of the CVS-approximated LRODC-12 method (CVS-ODC-12) and benchmark its performance by comparing simulated X-ray absorption spectra to those obtained from experiment for several small molecules. Our results demonstrate that the CVS-ODC-12 method shows good agreement with experiment for relative spacings between transitions and their intensities, but the excitation energies are systematically overestimated. When compared to results from excited-state coupled cluster methods with single and double excitations, the CVS-ODC-12 method shows a similar performance for intensities and peak separations, while coupled cluster spectra are less shifted, relative to experiment. An important advantage of CVS-ODC-12 is that its excitation energies are computed by diagonalizing a Hermitian matrix, which enables efficient computation of transition intensities.

Peng, Ruojing↗
DOE OSTI2021

Eigenvectors from Eigenvalues: a survey of a basic identity in linear algebra

If $A$ is an $n \times n$ Hermitian matrix with eigenvalues $\lambda_1(A),\dots,\lambda_n(A)$ and $i,j = 1,\dots,n$, then the $j^{\mathrm{th}}$ component $v_{i,j}$ of a unit eigenvector $v_i$ associated to the eigenvalue $\lambda_i(A)$ is related to the eigenvalues $\lambda_1(M_j),\dots,\lambda_{n-1}(M_j)$ of the minor $M_j$ of $A$ formed by removing the $j^{\mathrm{th}}$ row and column by the formula $$ |v_{i,j}|^2\prod_{k=1;k\neq i}^{n}\left(\lambda_i(A)-\lambda_k(A)\right)=\prod_{k=1}^{n-1}\left(\lambda_i(A)-\lambda_k(M_j)\right)\,.$$ We refer to this identity as the \emph{eigenvector-eigenvalue identity}. Despite the simple nature of this identity and the extremely mature state of development of linear algebra, this identity was not widely known until very recently. In this survey we describe the many times that this identity, or variants thereof, have been discovered and rediscovered in the literature (with the earliest precursor we know of appearing in 1934). We also provide a number of proofs and generalizations of the identity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Spherical coupled-cluster theory for open-shell nuclei

A microscopic description of nuclei is important to understand the nuclear shell model from fundamental principles. This is difficult to achieve for more than the lightest nuclei without an effective approximation scheme. Define and evaluate an approximation scheme that can be used to study nuclei that are described as two particles attached to a closed (sub-)shell nucleus. The equation-of-motion coupled-cluster formalism has been used to obtain ground- and excited-state energies. This method is based on the diagonalization of a non-Hermitian matrix obtained from a similarity transformation of the many-body nuclear Hamiltonian. A chiral interaction at the next-to-next-to-next-to leading order (N 3 LO) using a cutoff at 500 MeV was used. The ground-state energies of 6 Li and 6 He were in good agreement with a no-core shell-model calculation using the same interaction. Several excited states were also produced with overall good agreement. Only the $J^π = 3^+$ excited state in 6 Li showed a sizable deviation. The ground-state energies of 18 O, 18 F, and 18 Ne were converged but underbound compared to experiment. Moreover, the calculated spectra were converged and comparable to both experiment and shell-model studies in this region. Some excited states in 18 O were high or missing in the spectrum. It was also shown that the wave function for both ground and excited states separates into an intrinsic part and a Gaussian for the center-of-mass coordinate. Spurious center-of-mass excitations are clearly identified. Results are converged with respect to the size of the model space and the method can be used to describe nuclear states with simple structure. Especially the ground-state energies were very close to what has been achieved by exact diagonalization. To obtain a closer match with experimental data, effects of three-nucleon forces, the scattering continuum, as well as additional configurations in the coupled-cluster approximations are necessary.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

A Thick-Restart Lanczos Algorithm with Polynomial Filtering for Hermitian Eigenvalue Problems

Polynomial filtering can provide a highly effective means of computing all eigenvalues of a real symmetric (or complex Hermitian) matrix that are located in a given interval, anywhere in the spectrum. This paper describes a technique for tackling this problem by combining a thick-restart version of the Lanczos algorithm with deflation ("locking'') and a new type of polynomial filter obtained from a least-squares technique. Furthermore, the resulting algorithm can be utilized in a “spectrum-slicing” approach whereby a very large number of eigenvalues and associated eigenvectors of the matrix are computed by extracting eigenpairs located in different subintervals independently from one another.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

The Eigenvector-Eigenvalue Identity and other pragmatic topics in linear algebra for physicists

Diagonalization of an Hermitian matrix is a common task in physics. All of us have diagonalized 2x2 matrices but few have diagonalized a 3x3 matrix algebraically except in special simplifying cases. In this colloquium, I will discuss the mathematics and methods for diagonalizing small, but larger than 2x2 marices, and discuss the recently rediscovered Eigenvector-Eigenvalue identity. As an explicit, pragmatic example I will use the propagation of neutrino's propagating through matter which is inherently a 3x3 problem.

Parke, Stephen [Fermilab] (ORCID:0000000320286782)↗
NASA NTRS1968

Molecular collisions. VIII.

Molecular collisions, formulating description as set of differential equations and developing eigenvectors and eigenvalues of Hermitian matrix associated with coupling

Curtiss, C. F.↗