Abstract

Abstract 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

Keywords

GridAtom (system on chip)Ab initioCharge (physics)AlgorithmRepresentation (politics)Computer scienceAtoms in moleculesCharge densityMoleculeMathematicsPhysicsQuantum mechanicsGeometry

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Publication Info

Year
2007
Type
article
Volume
28
Issue
5
Pages
899-908
Citations
3973
Access
Closed

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Edward Sanville, S.D. Kenny, Roger Smith et al. (2007). Improved grid‐based algorithm for Bader charge allocation. Journal of Computational Chemistry , 28 (5) , 899-908. https://doi.org/10.1002/jcc.20575

Identifiers

DOI
10.1002/jcc.20575