Efficient algorithms for Hirshfeld-I charges
Journal Article
·
· Journal of Chemical Physics
- Linköpings University, Department of Physics (IFM), 58183 Linköping (Sweden)
- Dpto de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, 33006-Oviedo (Spain)
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.
- OSTI ID:
- 22493566
- Journal Information:
- Journal of Chemical Physics, Vol. 143, Issue 8; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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