Decay properties of spectral projectors with applications to electronic structure

Motivated by applications in quantum chemistry and solid state physics, we apply general results from approximation theory and matrix analysis to the study of the decay properties of spectral projectors associated with large and sparse Hermitian matrices. Our theory leads to a rigorous proof of the exponential off-diagonal decay ("nearsightedness") for the density matrix of gapped systems at zero electronic temperature in both orthogonal and non-orthogonal representations, thus providing a firm theoretical basis for the possibility of linear scaling methods in electronic structure calculations for non-metallic systems. We further discuss the case of density matrices for metallic systems at positive electronic temperature. A few other possible applications are also discussed.Comment: 63 pages, 13 figure

Approximate Gaussian Elimination for Laplacians: Fast, Sparse, and Simple

We show how to perform sparse approximate Gaussian elimination for Laplacian matrices. We present a simple, nearly linear time algorithm that approximates a Laplacian by a matrix with a sparse Cholesky factorization, the version of Gaussian elimination for symmetric matrices. This is the first nearly linear time solver for Laplacian systems that is based purely on random sampling, and does not use any graph theoretic constructions such as low-stretch trees, sparsifiers, or expanders. The crux of our analysis is a novel concentration bound for matrix martingales where the differences are sums of conditionally independent variables

06271 Abstracts Collection -- Challenges in Symbolic Computation Software

From 02.07.06 to 07.07.06, the Dagstuhl Seminar 06271 ``Challenges in Symbolic Computation Software\u27\u27 was held in the International Conference and Research Center (IBFI), Schloss Dagstuhl. During the seminar, several participants presented their current research, and ongoing work and open problems were discussed. Abstracts of the presentations given during the seminar as well as abstracts of seminar results and ideas are put together in this paper. The first section describes the seminar topics and goals in general. Links to extended abstracts or full papers are provided, if available