LBNL-42917

Thick-restart Lanczos method for electronic structure calculations

Kesheng Wu, Andrew Canning, Horst Simon and L.-W. Wang
Feburary, 1999

Abstract

This paper describes two recent innovations related to the classic Lanczos method for eigenvalue problems, namely the thick-restart technique and dynamic restarting schemes. Combining these two new techniques we are able to implement an efficient eigenvalue problem solver. This paper will demonstrate its effectiveness on one particular class of problems for which this method is well suited: linear eigenvalue problems generated from non-selfconsistent electronic structure calculations.

LBNL-42917 in postscript, in PDF

Journal of Computational Physics, Volume 154, Issue 1, 1999, Pages 156-173

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