Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 29, Issue 6, Pages 1004-1010Publisher
WILEY
DOI: 10.1002/jcc.20862
Keywords
cholesky factorization; linear-scaling; matrix inversion; linear equation system; density matrix-based; ab initio methods
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We present linear-scaling routines for the calculation of the Cholesky decomposition of a symmetric positive-definite matrix and its inverse. As an example, we consider the inversion of the overlap matrix of DNA and amylose fragments as well as of linear alkanes, where the largest system corresponds to a 21, 442 x 21, 442 matrix. The efficiency and the scaling behavior are discussed and compared to standard LAPACK routines. Our Cholesky routines are publicly available on the web. (c) 2007 Wiley Periodicals, Inc.
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