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

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.
Authors:
 [1] ;  [2] ;  [1] ;  [3]
  1. Center for Computational Quantum Chemistry, University of Georgia, 1004 Cedar St., Athens, Georgia 30602 (United States)
  2. (United States)
  3. Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061 (United States)
Publication Date:
OSTI Identifier:
22415657
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 15; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; COULOMB FIELD; ELECTRONIC STRUCTURE; INTEGRALS; MANY-BODY PROBLEM; PARTICLES; STANDARDS