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Efficient algorithms for Hirshfeld-I charges
Linköping University, Department of Physics, Chemistry and Biology.
University of Oviedo, Spain.
University of Oviedo, Spain.
2015 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 143, no 8, 084115- p.Article in journal (Refereed) Published
Abstract [en]

A new viewpoint on iterative Hirshfeld charges is presented, whereby the atomic populations obtained from such a scheme are interpreted as such populations which reproduce themselves. This viewpoint yields a self-consistent requirement for the Hirshfeld-I populations rather than being understood as the result of an iterative procedure. Based on this self-consistent requirement, much faster algorithms for Hirshfeld-I charges have been developed. In addition, new atomic reference densities for the Hirshfeld-I procedure are presented. The proposed reference densities are N-representable, display proper atomic shell structure and can be computed for any charged species.

Place, publisher, year, edition, pages
AMER INST PHYSICS , 2015. Vol. 143, no 8, 084115- p.
National Category
Theoretical Chemistry
URN: urn:nbn:se:liu:diva-122068DOI: 10.1063/1.4929469ISI: 000360653900018PubMedID: 26328826OAI: diva2:885154

Funding Agencies|Alexander von Humboldt foundation; spanish government [CTQ2012-31174]

Available from: 2015-12-18 Created: 2015-10-19 Last updated: 2016-01-14

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