A LINEAR SCALING METHOD FOR HARTREE-FOCK EXCHANGE CALCULATIONS OF LARGE MOLECULES

Authors
BURANT JC SCUSERIA GE FRISCH MJ
Citation
Jc. Burant et al., A LINEAR SCALING METHOD FOR HARTREE-FOCK EXCHANGE CALCULATIONS OF LARGE MOLECULES, The Journal of chemical physics, 105(19), 1996, pp. 8969-8972
Citations number
14
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
105
Issue
19
Year of publication
1996
Pages
8969 - 8972
Database
ISI
SICI code
0021-9606(1996)105:19<8969:ALSMFH>2.0.ZU;2-B
Abstract
We introduce the near-held exchange method for calculating Hartree-Foc k exchange in time scaling near-linearly with system size. Benchmarks on polyglycine chains, water clusters, and diamond pieces show that mi crohartree accuracy and substantial speedups (up to 10x) over traditio nal calculations can be obtained for electrically insulating systems l arger than 300 atoms. (C) 1996 American Institute of Physics.