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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Vydáno v:Journal of computational chemistry Ročník 28; číslo 5; s. 899 - 908
Hlavní autoři: Sanville, Edward, Kenny, Steven D., Smith, Roger, Henkelman, Graeme
Médium: Journal Article
Jazyk:angličtina
Vydáno: Hoboken Wiley Subscription Services, Inc., A Wiley Company 15.04.2007
Wiley Subscription Services, Inc
Témata:
Algorithms
atomic energy
Bader charge
Bader volumes
Density
Electric fields
Nuclear energy
numerical integration
ISSN:0192-8651, 1096-987X
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Shrnutí: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 linearly with the number of interatomic surfaces in the system. The new algorithm corrects systematic deviations from the true Bader surface, calculated by the original method and also does not require explicit representation of the interatomic surfaces, resulting in a more robust method of partitioning charge density among atoms in the system. Applications of the method to some small systems are given and it is further demonstrated how the method can be used to define an energy per atom in ab initio calculations. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007
Bibliografie:istex:E61DDDBE0219F0EDF5ACBE4512490DC64865FDA4
ark:/67375/WNG-TXGGB4SV-5
ArticleID:JCC20575
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ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.20575