liu.seSearch for publications in DiVA
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
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
Identifiers
URN: urn:nbn:se:liu:diva-122068DOI: 10.1063/1.4929469ISI: 000360653900018PubMedID: 26328826OAI: oai:DiVA.org:liu-122068DiVA: diva2:885154
Note

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

Available from: 2015-12-18 Created: 2015-10-19 Last updated: 2017-12-01

Open Access in DiVA

fulltext(989 kB)150 downloads
File information
File name FULLTEXT01.pdfFile size 989 kBChecksum SHA-512
716a858892b4db4aa3affd45d3481e52dc52e142a35d7edd9fe9d8b1129e9ff7fb9ab6606ac604a4d67bb3b0691c4f9945d333440cf38d270e7b12fc42625258
Type fulltextMimetype application/pdf

Other links

Publisher's full textPubMed
By organisation
Department of Physics, Chemistry and Biology
In the same journal
Journal of Chemical Physics
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar
Total: 150 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 71 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf