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2007

Improved grid-based algorithm for Bader charge allocation

10 years 4 months ago
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 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. q 2007 Wiley Periodicals, Inc. J Comput Chem 28: 899–908, 2007 Key words: Bader charge; Bader volumes; atomic energy; numerical integration
Edward Sanville, Steven D. Kenny, Roger Smith, Gra
Added 15 Dec 2010
Updated 15 Dec 2010
Type Journal
Year 2007
Where JCC
Authors Edward Sanville, Steven D. Kenny, Roger Smith, Graeme Henkelman
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