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Title: Thick-Restart Lanczos Method for Electronic StructureCalculations

Thick-Restart Lanczos Method for Electronic StructureCalculations This 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.
Authors: ; ;
Publication Date:
OSTI Identifier:7371
Report Number(s):LBNL--42917
ON: DE00007371
DOE Contract Number:AC03-76SF00098
Resource Type:Technical Report
Data Type:
Research Org:Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (US)
Sponsoring Org:USDOE Office of Science
Country of Publication:United States
Subject: 66 PHYSICS; 99 MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS; Electronic Structure; Electronic Structure; Calculation Methods; Calculation Methods; Eigenvalues; Eigenvalues; Matrices; Matrices