142 research outputs found
Structure Preserving Parallel Algorithms for Solving the Bethe-Salpeter Eigenvalue Problem
The Bethe-Salpeter eigenvalue problem is a dense structured eigenvalue
problem arising from discretized Bethe-Salpeter equation in the context of
computing exciton energies and states. A computational challenge is that at
least half of the eigenvalues and the associated eigenvectors are desired in
practice. We establish the equivalence between Bethe-Salpeter eigenvalue
problems and real Hamiltonian eigenvalue problems. Based on theoretical
analysis, structure preserving algorithms for a class of Bethe-Salpeter
eigenvalue problems are proposed. We also show that for this class of problems
all eigenvalues obtained from the Tamm-Dancoff approximation are overestimated.
In order to solve large scale problems of practical interest, we discuss
parallel implementations of our algorithms targeting distributed memory
systems. Several numerical examples are presented to demonstrate the efficiency
and accuracy of our algorithms
Efficient numerical diagonalization of hermitian 3x3 matrices
A very common problem in science is the numerical diagonalization of
symmetric or hermitian 3x3 matrices. Since standard "black box" packages may be
too inefficient if the number of matrices is large, we study several
alternatives. We consider optimized implementations of the Jacobi, QL, and
Cuppen algorithms and compare them with an analytical method relying on
Cardano's formula for the eigenvalues and on vector cross products for the
eigenvectors. Jacobi is the most accurate, but also the slowest method, while
QL and Cuppen are good general purpose algorithms. The analytical algorithm
outperforms the others by more than a factor of 2, but becomes inaccurate or
may even fail completely if the matrix entries differ greatly in magnitude.
This can mostly be circumvented by using a hybrid method, which falls back to
QL if conditions are such that the analytical calculation might become too
inaccurate. For all algorithms, we give an overview of the underlying
mathematical ideas, and present detailed benchmark results. C and Fortran
implementations of our code are available for download from
http://www.mpi-hd.mpg.de/~globes/3x3/ .Comment: 13 pages, no figures, new hybrid algorithm added, matches published
version, typo in Eq. (39) corrected; software library available at
http://www.mpi-hd.mpg.de/~globes/3x3
MRRR-based Eigensolvers for Multi-core Processors and Supercomputers
The real symmetric tridiagonal eigenproblem is of outstanding importance in
numerical computations; it arises frequently as part of eigensolvers for
standard and generalized dense Hermitian eigenproblems that are based on a
reduction to tridiagonal form. For its solution, the algorithm of Multiple
Relatively Robust Representations (MRRR or MR3 in short) - introduced in the
late 1990s - is among the fastest methods. To compute k eigenpairs of a real
n-by-n tridiagonal T, MRRR only requires O(kn) arithmetic operations; in
contrast, all the other practical methods require O(k^2 n) or O(n^3) operations
in the worst case. This thesis centers around the performance and accuracy of
MRRR.Comment: PhD thesi
Solving large sparse eigenvalue problems on supercomputers
An important problem in scientific computing consists in finding a few eigenvalues and corresponding eigenvectors of a very large and sparse matrix. The most popular methods to solve these problems are based on projection techniques on appropriate subspaces. The main attraction of these methods is that they only require the use of the matrix in the form of matrix by vector multiplications. The implementations on supercomputers of two such methods for symmetric matrices, namely Lanczos' method and Davidson's method are compared. Since one of the most important operations in these two methods is the multiplication of vectors by the sparse matrix, methods of performing this operation efficiently are discussed. The advantages and the disadvantages of each method are compared and implementation aspects are discussed. Numerical experiments on a one processor CRAY 2 and CRAY X-MP are reported. Possible parallel implementations are also discussed
Studies in Rheology: Molecular Simulation and Theory
With an enormous advance in the capability of computers during the last fewdecades, the computer simulation has become an important tool for scientific researches in many areas such as physics, chemistry, biology, and so on. In particular, moleculardynamics (MD) simulations have been proven to be of a great help in understanding the rheology of complex fluids from the fundamental microscopic viewpoint. There are two important standard flows in rheology: shear flow and elongational flow. While there exist suitable nonequilibrium MD (NEMD) algorithms of shear flows, such as the Lees-Edwards purely boundary-driven algorithm and the so-called SLLOD algorithm as a field-driven algorithm, a proper NEMD algorithm for elongational flow has been lacking. The main difficulty of simulating elongational flow lies in the limited simulation time available due to the contraction of one or two dimensions dictated by itskinematics. This problem, however, has been partially resolved by Kraynik and Reinelt’s ingenious discovery of the temporal and spatial periodicity of lattice vectors in planar elongational flow (PEF). Although there have been a few NEMD simulations of PEF using their idea, another serious defect has recently been reported when using the SLLOD algorithm in PEF: for adiabatic systems, the total linear momentum of the system in the contracting direction grows exponentially with time, which eventually leads to an aphysical phase transition.This problem has been completely resolved by using the so-called ‘proper-SLLOD’ or ‘p-SLLOD’ algorithm, whose development has been one of the mainaccomplishments of this study. The fundamental correctness of the p-SLLOD algorithm has been demonstrated quite thoroughly in this work through detailed theoretical analyses together with direct simulation results. Both theoretical and simulation works achieved in this research are expected to play a significant role in advancing the knowledge of rheology, as well as that of NEMD simulation itself for other types of flow in general. Another important achievement in this work is the demonstration of the possibility of predicting a liquid structure in nonequilibrium states by employing a concept of ‘hypothetical’ nonequilibrium potentials. The methodology developed in this work has been shown to have good potential for further developments in this field
Restructuring the Tridiagonal and Bidiagonal QR Algorithms for Performance
We show how both the tridiagonal and bidiagonal QR algorithms can be restructured so that they be-
come rich in operations that can achieve near-peak performance on a modern processor. The key is a
novel, cache-friendly algorithm for applying multiple sets of Givens rotations to the eigenvector/singular
vector matrix. This algorithm is then implemented with optimizations that (1) leverage vector instruction
units to increase floating-point throughput, and (2) fuse multiple rotations to decrease the total number of
memory operations. We demonstrate the merits of these new QR algorithms for computing the Hermitian
eigenvalue decomposition (EVD) and singular value decomposition (SVD) of dense matrices when all eigen-
vectors/singular vectors are computed. The approach yields vastly improved performance relative to the
traditional QR algorithms for these problems and is competitive with two commonly used alternatives—
Cuppen’s Divide and Conquer algorithm and the Method of Multiple Relatively Robust Representations—
while inheriting the more modest O(n) workspace requirements of the original QR algorithms. Since the
computations performed by the restructured algorithms remain essentially identical to those performed by
the original methods, robust numerical properties are preserved
Structured Eigenvalue Problems
Most eigenvalue problems arising in practice are known to be structured. Structure is often introduced by discretization and linearization techniques but may also be a consequence of properties induced by the original problem. Preserving this structure can help preserve physically relevant symmetries in the eigenvalues of the matrix and may improve the accuracy and efficiency of an eigenvalue computation. The purpose of this brief survey is to highlight these facts for some common matrix structures. This includes a treatment of rather general concepts such as structured condition numbers and backward errors as well as an overview of algorithms and applications for several matrix classes including symmetric, skew-symmetric, persymmetric, block cyclic, Hamiltonian, symplectic and orthogonal matrices
Approximating spectral densities of large matrices
In physics, it is sometimes desirable to compute the so-called \emph{Density
Of States} (DOS), also known as the \emph{spectral density}, of a real
symmetric matrix . The spectral density can be viewed as a probability
density distribution that measures the likelihood of finding eigenvalues near
some point on the real line. The most straightforward way to obtain this
density is to compute all eigenvalues of . But this approach is generally
costly and wasteful, especially for matrices of large dimension. There exists
alternative methods that allow us to estimate the spectral density function at
much lower cost. The major computational cost of these methods is in
multiplying with a number of vectors, which makes them appealing for
large-scale problems where products of the matrix with arbitrary vectors
are relatively inexpensive. This paper defines the problem of estimating the
spectral density carefully, and discusses how to measure the accuracy of an
approximate spectral density. It then surveys a few known methods for
estimating the spectral density, and proposes some new variations of existing
methods. All methods are discussed from a numerical linear algebra point of
view
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