Resolutions of the Coulomb operator: VII. Evaluation of long-range Coulomb and exchange matrices

Taweetham Limpanuparb, Josh Milthorpe, Alistair P. Rendell, Peter M.W. Gill

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Use of the resolution of Ewald operator method for computing long-range Coulomb and exchange interactions is presented. We show that the accuracy of this method can be controlled by a single parameter in a manner similar to that used by conventional algorithms that compute two-electron integrals. Significant performance advantages over conventional algorithms are observed, particularly for high quality basis sets and globular systems. The approach is directly applicable to hybrid density functional theory.

Original languageEnglish
Pages (from-to)863-867
Number of pages5
JournalJournal of Chemical Theory and Computation
Volume9
Issue number2
DOIs
Publication statusPublished - 12 Feb 2013
Externally publishedYes

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