A linear scaling method for Hartree-Fock exchange calculations of large molecules

被引：168
作者：
Burant, JC
Scuseria, GE
Frisch, MJ
机构：
[1] RICE UNIV,DEPT CHEM,HOUSTON,TX 77005
[2] LORENTZIAN INC,NEW HAVEN,CT 06473
来源：
JOURNAL OF CHEMICAL PHYSICS | 1996年 / 105卷 / 19期
关键词：
D O I：
10.1063/1.472627
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We introduce the near-held exchange method for calculating Hartree-Fock exchange in time scaling near-linearly with system size. Benchmarks on polyglycine chains, water clusters, and diamond pieces show that microhartree accuracy and substantial speedups (up to 10x) over traditional calculations can be obtained for electrically insulating systems larger than 300 atoms. (C) 1996 American Institute of Physics.
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页码：8969 / 8972
页数：4
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