3,296 research outputs found
Efficient approximation of functions of some large matrices by partial fraction expansions
Some important applicative problems require the evaluation of functions
of large and sparse and/or \emph{localized} matrices . Popular and
interesting techniques for computing and , where
is a vector, are based on partial fraction expansions. However,
some of these techniques require solving several linear systems whose matrices
differ from by a complex multiple of the identity matrix for computing
or require inverting sequences of matrices with the same
characteristics for computing . Here we study the use and the
convergence of a recent technique for generating sequences of incomplete
factorizations of matrices in order to face with both these issues. The
solution of the sequences of linear systems and approximate matrix inversions
above can be computed efficiently provided that shows certain decay
properties. These strategies have good parallel potentialities. Our claims are
confirmed by numerical tests
A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices
We present the submatrix method, a highly parallelizable method for the
approximate calculation of inverse p-th roots of large sparse symmetric
matrices which are required in different scientific applications. We follow the
idea of Approximate Computing, allowing imprecision in the final result in
order to be able to utilize the sparsity of the input matrix and to allow
massively parallel execution. For an n x n matrix, the proposed algorithm
allows to distribute the calculations over n nodes with only little
communication overhead. The approximate result matrix exhibits the same
sparsity pattern as the input matrix, allowing for efficient reuse of allocated
data structures.
We evaluate the algorithm with respect to the error that it introduces into
calculated results, as well as its performance and scalability. We demonstrate
that the error is relatively limited for well-conditioned matrices and that
results are still valuable for error-resilient applications like
preconditioning even for ill-conditioned matrices. We discuss the execution
time and scaling of the algorithm on a theoretical level and present a
distributed implementation of the algorithm using MPI and OpenMP. We
demonstrate the scalability of this implementation by running it on a
high-performance compute cluster comprised of 1024 CPU cores, showing a speedup
of 665x compared to single-threaded execution
Iterative solutions to the steady state density matrix for optomechanical systems
We present a sparse matrix permutation from graph theory that gives stable
incomplete Lower-Upper (LU) preconditioners necessary for iterative solutions
to the steady state density matrix for quantum optomechanical systems. This
reordering is efficient, adding little overhead to the computation, and results
in a marked reduction in both memory and runtime requirements compared to other
solution methods, with performance gains increasing with system size. Either of
these benchmarks can be tuned via the preconditioner accuracy and solution
tolerance. This reordering optimizes the condition number of the approximate
inverse, and is the only method found to be stable at large Hilbert space
dimensions. This allows for steady state solutions to otherwise intractable
quantum optomechanical systems.Comment: 10 pages, 5 figure
Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations
The iterative diagonalization of a sequence of large ill-conditioned
generalized eigenvalue problems is a computational bottleneck in quantum
mechanical methods employing a nonorthogonal basis for {\em ab initio}
electronic structure calculations. We propose a hybrid preconditioning scheme
to effectively combine global and locally accelerated preconditioners for rapid
iterative diagonalization of such eigenvalue problems. In partition-of-unity
finite-element (PUFE) pseudopotential density-functional calculations,
employing a nonorthogonal basis, we show that the hybrid preconditioned block
steepest descent method is a cost-effective eigensolver, outperforming current
state-of-the-art global preconditioning schemes, and comparably efficient for
the ill-conditioned generalized eigenvalue problems produced by PUFE as the
locally optimal block preconditioned conjugate-gradient method for the
well-conditioned standard eigenvalue problems produced by planewave methods
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