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

Journal Article · Tue Apr 21 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4917519· OSTI ID:22415657

Hollman, David S. ^[1]; Schaefer, Henry F. ^[1]; Valeev, Edward F. ^[2]

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1. Center for Computational Quantum Chemistry, University of Georgia, 1004 Cedar St., Athens, Georgia 30602 (United States)
2. Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061 (United States)

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.

• OSTI ID: 22415657
• Journal Information: Journal of Chemical Physics, Vol. 142, Issue 15; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
COULOMB FIELD
ELECTRONIC STRUCTURE
INTEGRALS
MANY-BODY PROBLEM
PARTICLES
STANDARDS