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Title: 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.
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Publication Date:
OSTI Identifier:
Report Number(s):
ON: DE00007371
DOE Contract Number:
Resource Type:
Technical Report
Research Org:
Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (US)
Sponsoring Org:
USDOE Office of Science
Country of Publication:
United States
66 PHYSICS; 99 MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS; Electronic Structure; Electronic Structure; Calculation Methods; Calculation Methods; Eigenvalues; Eigenvalues; Matrices; Matrices