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Title: Thick-Restart Lanczos Method for Electronic StructureCalculations

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.

Authors:
; ;
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
7371
Report Number(s):
LBNL-42917
ON: DE00007371
DOE Contract Number:  
AC03-76SF00098
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
66 PHYSICS; 99 MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS; Electronic Structure; Calculation Methods; Eigenvalues; Matrices

Citation Formats

Simon, Horst D, Wang, L -W, and Wu, Kesheng. Thick-Restart Lanczos Method for Electronic StructureCalculations. United States: N. p., 1999. Web. doi:10.2172/7371.
Simon, Horst D, Wang, L -W, & Wu, Kesheng. Thick-Restart Lanczos Method for Electronic StructureCalculations. United States. https://doi.org/10.2172/7371
Simon, Horst D, Wang, L -W, and Wu, Kesheng. 1999. "Thick-Restart Lanczos Method for Electronic StructureCalculations". United States. https://doi.org/10.2172/7371. https://www.osti.gov/servlets/purl/7371.
@article{osti_7371,
title = {Thick-Restart Lanczos Method for Electronic StructureCalculations},
author = {Simon, Horst D and Wang, L -W and Wu, Kesheng},
abstractNote = {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},
url = {https://www.osti.gov/biblio/7371}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Mar 12 00:00:00 EST 1999},
month = {Fri Mar 12 00:00:00 EST 1999}
}