Efficient algorithms for Hirshfeld-I charges

Finzel, Kati; Martín Pendás, Ángel; Francisco, Evelio

doi:10.1063/1.4929469

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Efficient algorithms for Hirshfeld-I charges

Finzel, Kati·Martín Pendás, Ángel·Francisco, Evelio

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Abstract

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.

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

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Finzel, Kati, Martín Pendás, Ángel, Francisco, Evelio. 2015-08-28. Efficient algorithms for Hirshfeld-I charges. https://doi.org/10.1063/1.4929469

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