A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions

被引：19
|
作者：
Hollman, David S. [1 ,2 ]
Schaefer, Henry F. [1 ]
Valeev, Edward F. [2 ]
机构：
[1] Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA
[2] Dept Chem, Virginia Tech, Blacksburg, VA 24061 USA
来源：
JOURNAL OF CHEMICAL PHYSICS | 2015年 / 142卷 / 15期
基金：
美国国家科学基金会;
关键词：
AUXILIARY BASIS-SETS; ELECTRON CORRELATION METHODS; HARTREE-FOCK; IMPLEMENTATION; EFFICIENCY; RESOLUTION; ACCURACY; SYSTEMS; RI-MP2; RN;
D O I：
10.1063/1.4917519
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：
A new estimator for three-center two-particle Coulomb integrals is presented. Our estimator is exact for some classes of integrals and is much more efficient than the standard Schwartz counterpart due to the proper account of distance decay. Although it is not a rigorous upper bound, the maximum degree of underestimation can be controlled by two adjustable parameters. We also give numerical evidence of the excellent tightness of the estimator. The use of the estimator will lead to increased efficiency in reduced-scaling one-and many-body electronic structure theories. (C) 2015 AIP Publishing LLC.
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页数：10
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