Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 30, Issue 15, Pages 2515-2525Publisher
JOHN WILEY & SONS INC
DOI: 10.1002/jcc.21252
Keywords
linear scaling methods; elongation method; cutoff technique; continuous multiple moments
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Funding
- Polish Ministry of Science and Higher Education [1486/B/H03/2007/33, MNiSW/IBM_BC_HS21/UJ/074 074]
- Japan Science Techno Agency [JST-CREST/2007]
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A linear-scaling implementation of the elongation cutoff technique (ELG/C) that speeds up Hartree-Fock (HF) self-consistent field calculations is presented. The cutoff method avoids the known bottleneck of the conventional HF scheme, that is, diagonalization, because it operates within the low dimension subspace of the whole atomic orbital space. The efficiency of ELG/C is illustrated for two model systems. The obtained results indicate that the ELG/C is a very efficient sparse matrix algebra scheme. (C) 2009 Wiley Periodicals, Inc. J Comput Chem 30: 2515-2525, 2009
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