Thick-Restart Lanczos Method for Electronic StructureCalculations
Description/Abstract
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.
| DOI | 10.2172/7371 |
|---|---|
| Creator/Author: | Simon, Horst D. ; Wang, L.-W. ; Wu, Kesheng |
| Publication Date: | 1999 Mar 12 |
| OSTI Identifier: | OSTI ID: 7371; Legacy ID: DE00007371 |
| Report Number(s): | LBNL--42917 |
| DOE Contract Number: | AC03-76SF00098 |
| DOI: | 10.2172/7371 |
| Other Number(s): | Other: ON: DE00007371 |
| Resource Type: | Technical Report |
| Coverage: | Topical |
| Research Org: | Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (US) |
| Sponsoring Org: | USDOE Office of Science |
| Subject: | 66 PHYSICS; 99 MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS; Electronic Structure; Electronic Structure; Calculation Methods; Calculation Methods; Eigenvalues; Eigenvalues; Matrices; Matrices |
| Country of Publication: | United States |
| Language: | English |
| Format: | Size: 39 pages |
| Availability: | To purchase this media from NTIS, click here |
| Update Date: | 2009 Nov 04 |
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Last Updated: 04/24/2013