Source function and plane waves : Toward complete bader analysis
© 2016 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 37(2016), 23 vom: 05. Sept., Seite 2133-9 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2016
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Bader analysis CRITIC2 plane waves pseudo-potential quantum espresso source function |
| Zusammenfassung: | © 2016 Wiley Periodicals, Inc. The source function (SF) is a topological descriptor that was introduced and developed by C. Gatti and R.W. Bader in 1998. The SF describes the contribution of each atom to the total electron density at a given point. To date, this descriptor has only been calculable from electron densities generated by all-electron (AE) methods for the investigation of single molecules or periodic systems. This study broadens the accessibility of the SF, offering its calculation from electron densities generated by plane wave (PW) methods. The new algorithm has been implemented in the open source code, CRITIC2. Our novel approach has been validated on a series of test systems, comparing the results obtained at PW level with those previously obtained through AE methods. © 2016 Wiley Periodicals, Inc |
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| Beschreibung: | Date Completed 19.07.2018 Date Revised 19.07.2018 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.24433 |