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- W1881153853 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." @default.
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- W1881153853 date "2015-08-28" @default.
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- W1881153853 title "Efficient algorithms for Hirshfeld-I charges" @default.
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- W1881153853 doi "https://doi.org/10.1063/1.4929469" @default.
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