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Title: Efficient algorithms for Hirshfeld-I charges

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.
Authors:
 [1] ; ;  [2]
  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)
Publication Date:
OSTI Identifier:
22493566
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 8; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ALGORITHMS; ATOMS; ELECTRON DENSITY; ELECTRONIC STRUCTURE; ITERATIVE METHODS