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

Limpanuparb, Taweetham; Milthorpe, Josh; Rendell, Alistair; Gill, Peter

Description

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...[Show more]

CollectionsANU Research Publications
Date published: 2013
Type: Journal article
URI: http://hdl.handle.net/1885/70842
Source: Journal of Chemical Theory and Computation (JCTC)
DOI: 10.1021/ct301110y

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