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DOI 10.2172/7371
Title Thick-Restart Lanczos Method for Electronic StructureCalculations
Creator/Author Simon, Horst D. ; Wang, L.-W. ; Wu, Kesheng
Publication Date1999 Mar 12
OSTI IdentifierOSTI ID: 7371; Legacy ID: DE00007371
Report Number(s)LBNL--42917
DOE Contract NumberAC03-76SF00098
DOI10.2172/7371
Other Number(s)Other: ON: DE00007371
Resource TypeTechnical Report
CoverageTopical
Research OrgErnest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (US)
Sponsoring OrgUSDOE Office of Science
Subject66 PHYSICS; 99 MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS; Electronic Structure; Electronic Structure; Calculation Methods; Calculation Methods; Eigenvalues; Eigenvalues; Matrices; Matrices
Description/AbstractThis paper describes two recent innovations related to the classic Lanczos method for eigen- value 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.
Country of PublicationUnited States
LanguageEnglish
FormatMedium: ED; Size: 39 pages
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System Entry Date2009 Nov 04
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