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

Issued Date

2013-02-12

Resource Type

Article

ISSN

15499626
15499618

DOI

10.1021/ct301110y

Other identifier(s)

2-s2.0-84873635482

Rights

Mahidol University

Rights Holder(s)

SCOPUS

Bibliographic Citation

Journal of Chemical Theory and Computation. Vol.9, No.2 (2013), 863-867

Suggested Citation

Taweetham Limpanuparb, Josh Milthorpe, Alistair P. Rendell, Peter M.W. Gill Resolutions of the Coulomb operator: VII. Evaluation of long-range Coulomb and exchange matrices. Journal of Chemical Theory and Computation. Vol.9, No.2 (2013), 863-867. doi:10.1021/ct301110y Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/31553

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Title

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

Author(s)

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

Other Contributor(s)

Australian National University
 Mahidol University

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. © 2013 American Chemical Society.

Keyword(s)

Chemistry
 Computer Science

Availability

URI

https://repository.li.mahidol.ac.th/handle/20.500.14594/31553

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