Efficient algorithms for Hirshfeld-I charges

Journal Article · Fri Aug 28 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4929469· OSTI ID:22493566

Finzel, Kati ^[1]; Martín Pendás, Ángel; Francisco, Evelio ^[2]

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1. Linköpings University, Department of Physics (IFM), 58183 Linköping (Sweden)
2. 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

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ALGORITHMS
ATOMS
ELECTRON DENSITY
ELECTRONIC STRUCTURE
ITERATIVE METHODS