Improved grid-based algorithm for Bader charge allocation

An improvement to the grid‐based algorithm of Henkelman et al. for the calculation of Bader volumes is suggested, which more accurately calculates atomic properties as predicted by the theory of Atoms in Molecules. The CPU time required by the improved algorithm to perform the Bader analysis scales...

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Veröffentlicht in:	Journal of computational chemistry Jg. 28; H. 5; S. 899 - 908
Hauptverfasser:	Sanville, Edward, Kenny, Steven D., Smith, Roger, Henkelman, Graeme
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Hoboken Wiley Subscription Services, Inc., A Wiley Company 15.04.2007 Wiley Subscription Services, Inc
Schlagworte:	Algorithms atomic energy Bader charge Bader volumes Density Electric fields Nuclear energy numerical integration
ISSN:	0192-8651, 1096-987X
Online-Zugang:	Volltext
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