Efficient algorithms for Hirshfeld-I charges

The Journal of Chemical Physics
Kati FinzelEvelio Francisco

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.

References

Dec 4, 2003·Journal of Computational Chemistry·Célia Fonseca GuerraF Matthias Bickelhaupt
Jul 23, 2004·The Journal of Chemical Physics·A Martin PendasE Francisco
Mar 17, 2007·The Journal of Chemical Physics·E FranciscoM A Blanco
Apr 21, 2007·The Journal of Chemical Physics·Patrick BultinckRamon Carbó-Dorca
Oct 16, 2007·The Journal of Chemical Physics·A Martín PendásM A Blanco
Nov 10, 2007·The Journal of Physical Chemistry. a·E FranciscoA Costales
Aug 29, 2012·Journal of Computational Chemistry·Danny E P VanpouckeIsabel Van Driessche
May 14, 2013·Journal of Chemical Theory and Computation·T VerstraelenM Waroquier

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Citations

Mar 3, 2017·Journal of the American Society for Mass Spectrometry·Meggie N Young, Christian Bleiholder
May 22, 2017·The Journal of Chemical Physics·Paulo H R Amaral, José R Mohallem
Mar 29, 2019·Journal of Chemical Theory and Computation·Pier Paolo Poier, Frank Jensen

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