DOI: 10.1002/jcc.20575. Improved grid‐based algorithm for Bader charge allocation

Improved grid‐based algorithm for Bader charge allocation

10.1002/jcc.20575

Crossref journal-article

Wiley

Journal of Computational Chemistry (311)

Abstract

AbstractAn 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 inab initiocalculations. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007

Bibliography

Sanville, E., Kenny, S. D., Smith, R., & Henkelman, G. (2007). Improved gridâbased algorithm for Bader charge allocation. Journal of Computational Chemistry, 28(5), 899â908. Portico.

Authors 4

Edward Sanville (first)
Steven D. Kenny (additional)
Roger Smith (additional)
Graeme Henkelman (additional)

References 16 Referenced 3,724

10.1093/oso/9780198551683.001.0001 / Atoms in Molecules: A Quantum Theory by Bader R. (1990)
10.1103/PhysRevB.49.13348
10.1002/jcc.540141213
10.1016/0009-2614(94)87056-X
{'key': 'e_1_2_5_6_2', 'first-page': '2739', 'volume': '14', 'author': 'Biegler‐Konig F. W.', 'year': '1981', 'journal-title': 'J Phys Chem'} / J Phys Chem by Biegler‐Konig F. W. (1981)
10.1002/jcc.540030306
10.1007/BF01127809
10.1080/00268979500100481
10.1080/00268979600100781
10.1016/S0010-4655(97)00121-5
10.1002/jcc.10250
10.1016/j.commatsci.2005.04.010
{'key': 'e_1_2_5_14_2', 'first-page': '118', 'volume-title': 'Numerical Recipes in Fortran', 'author': 'Press W. H.', 'year': '1992'} / Numerical Recipes in Fortran by Press W. H. (1992)
10.1103/PhysRevB.62.4899
10.1103/PhysRevB.58.3641
10.1103/PhysRevB.54.1703

Dates

Type	When
Created	18 years, 7 months ago (Jan. 19, 2007, 5:11 p.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 4:41 a.m.)
Indexed	14 hours, 16 minutes ago (Sept. 6, 2025, 3:35 p.m.)
Issued	18 years, 7 months ago (Jan. 19, 2007)
Published	18 years, 7 months ago (Jan. 19, 2007)
Published Online	18 years, 7 months ago (Jan. 19, 2007)
Published Print	18 years, 4 months ago (April 15, 2007)

Funders 0

None

BibTeX

@article{Sanville_2007, title={Improved grid‐based algorithm for Bader charge allocation}, volume={28}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.20575}, DOI={10.1002/jcc.20575}, number={5}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Sanville, Edward and Kenny, Steven D. and Smith, Roger and Henkelman, Graeme}, year={2007}, month=jan, pages={899–908} }

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