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Elongation cutoff technique armed with quantum fast multipole method for linear scaling
Author(s) -
Korchowiec Jacek,
Lewandowski Jakub,
Makowski Marcin,
Gu Feng Long,
Aoki Yuriko
Publication year - 2009
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21252
Subject(s) - cutoff , multipole expansion , scaling , subspace topology , bottleneck , physics , linear algebra , linear scale , mathematics , dimension (graph theory) , fast multipole method , cutoff frequency , algorithm , quantum mechanics , mathematical analysis , computer science , geometry , pure mathematics , optics , geodesy , embedded system , geography
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. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009