Thick-restart Lanczos method for electronic structure calculations

Journal Article · Wed Sep 01 04:00:00 EDT 1999 · Journal of Computational Physics

DOI:https://doi.org/10.1006/jcph.1999.6306· OSTI ID:20000631

Wu, K; Canning, A; Simon, H D; Wang, L W

This paper describes two recent innovations related to the restarted Lanczos method for eigenvalue problems, namely the thick-restart technique and dynamic restarting schemes. Previous restarted versions of the Lanczos method use considerably more iterations than the non-restarted versions, largely because too much information is discarded during restarting. The thick-restart technique provides a mechanism to preserve a large portion of the existing basis and dynamic restarting schemes decide exactly how many vectors to save. Combining these two techniques the authors 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-self consistent electronic structure calculations.

• Research Organization: Lawrence Berkeley National Lab., CA (US)
• Sponsoring Organization: US Department of Energy
• DOE Contract Number: AC03-76SF00098; AC36-83CH10093
• OSTI ID: 20000631
• Journal Information: Journal of Computational Physics, Journal Name: Journal of Computational Physics Journal Issue: 1 Vol. 154; ISSN 0021-9991; ISSN JCTPAH
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
99 GENERAL AND MISCELLANEOUS
CALCULATION METHODS
EIGENVALUES
ELECTRONIC STRUCTURE
MATRICES
SEMICONDUCTOR MATERIALS