Thick-Restart Lanczos Method for Electronic StructureCalculations

Technical Report · Fri Mar 12 04:00:00 EST 1999

DOI:https://doi.org/10.2172/7371· OSTI ID:7371

Simon, Horst D ^[1]; Wang, L -W; Wu, Kesheng

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1. LBNL Library

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.

• Research Organization: Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (US)
• Sponsoring Organization: USDOE Office of Science
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 7371
• Report Number(s): LBNL--42917; ON: DE00007371
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
99 GENERAL AND MISCELLANEOUS
Calculation Methods
Eigenvalues
Electronic Structure
Matrices