Document Detail

Linear-scaling symmetric square-root decomposition of the overlap matrix.
MedLine Citation:
PMID:  17411105     Owner:  NLM     Status:  PubMed-not-MEDLINE    
We present a robust linear-scaling algorithm to compute the symmetric square-root or Lowdin decomposition of the atomic-orbital overlap matrix. The method is based on Newton-Schulz iterations with a new approach to starting matrices. Calculations on 12 chemically and structurally diverse molecules demonstrate the efficiency and reliability of the method. Furthermore, the calculations show that linear scaling is achieved.
Branislav Jansík; Stinne Host; Poul Jorgensen; Jeppe Olsen; Trygve Helgaker
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  126     ISSN:  0021-9606     ISO Abbreviation:  J Chem Phys     Publication Date:  2007 Mar 
Date Detail:
Created Date:  2007-04-06     Completed Date:  2007-10-02     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  124104     Citation Subset:  -    
Lundbeck Foundation Center for Theoretical Chemistry, University of Aarhus, DK-8000 Arhus C, Denmark.
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