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Improved grid‐based algorithm for Bader charge allocation
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
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Citations
Cites
A fast and robust algorithm for Bader decomposition of charge density
Henkelman, G., Arnaldsson, A., & Jónsson, H. (2006) · Computational Materials Science · doi:10.1016/j.commatsci.2005.04.010 · Cited by 10,723
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Shih, A. J., Monteiro, M. C. O., Dattila, F., Pavesi, D., Philips, M., da Silva, A. H. M., Vos, R. E., Ojha, K., Park, S., van der Heijden, O., et al. (2022) · Nature Reviews Methods Primers · doi:10.1038/s43586-022-00164-0 · Cited by 521
Kauffman, D. R., Alfonso, D., Matranga, C., Qian, H., & Jin, R. (2012) · Journal of the American Chemical Society · doi:10.1021/ja303259q · Cited by 451
Takamoto, S., Shinagawa, C., Motoki, D., Nakago, K., Li, W., Kurata, I., Watanabe, T., Yayama, Y., Iriguchi, H., Asano, Y., et al. (2022) · Nature Communications · doi:10.1038/s41467-022-30687-9 · Cited by 446
Metadata
- Authors
- Sanville, E., Kenny, S. D., Smith, R., & Henkelman, G.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 2007-01-19
- Volume
- 28
- Issue
- 5
- Pages
- 899-908
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W2119607070
- Cited by
- 4,287
- References
- 1
- FWCI
- 36.46
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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