Efficient evaluation of three-center Coulomb integrals

Gyula Samu, M. Kállay

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

In this study we pursue the most efficient paths for the evaluation of three-center electron repulsion integrals (ERIs) over solid harmonic Gaussian functions of various angular momenta. First, the adaptation of the well-established techniques developed for four-center ERIs, such as the Obara-Saika, McMurchie-Davidson, Gill-Head-Gordon-Pople, and Rys quadrature schemes, and the combinations thereof for three-center ERIs is discussed. Several algorithmic aspects, such as the order of the various operations and primitive loops as well as prescreening strategies, are analyzed. Second, the number of floating point operations (FLOPs) is estimated for the various algorithms derived, and based on these results the most promising ones are selected. We report the efficient implementation of the latter algorithms invoking automated programming techniques and also evaluate their practical performance. We conclude that the simplified Obara-Saika scheme of Ahlrichs is the most cost-effective one in the majority of cases, but the modified Gill-Head-Gordon-Pople and Rys algorithms proposed herein are preferred for particular shell triplets. Our numerical experiments also show that even though the solid harmonic transformation and the horizontal recurrence require significantly fewer FLOPs if performed at the contracted level, this approach does not improve the efficiency in practical cases. Instead, it is more advantageous to carry out these operations at the primitive level, which allows for more efficient integral prescreening and memory layout.

Original languageEnglish
Article number204101
JournalJournal of Chemical Physics
Volume146
Issue number20
DOIs
Publication statusPublished - May 28 2017

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Electrons
evaluation
floating
Angular momentum
harmonics
electrons
programming
quadratures
layouts
Data storage equipment
angular momentum
costs
Costs
Experiments

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Efficient evaluation of three-center Coulomb integrals. / Samu, Gyula; Kállay, M.

In: Journal of Chemical Physics, Vol. 146, No. 20, 204101, 28.05.2017.

Research output: Contribution to journalArticle

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