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Accelerated convergence of crystal-lattice potential sums
Abstract
A method for increasing the rate of convergence of general crystal lattice sums of the type \sum_{j \ne k} qjqkr−njk is described. The method is applicable for n > 3, or for n > 0 if \sum_{\rm cell} qj = 0. A numerical example is given for the London dispersion energy (n = 6) of the benzene crystal. The calculation effort required to obtain the lattice sum was reduced at least tenfold.
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Cited by
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Essmann, U., Perera, L., Berkowitz, M. L., Darden, T., Lee, H., & Pedersen, L. G. (1995) · The Journal of Chemical Physics · doi:10.1063/1.470117 · Cited by 22,514
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Understanding Modern Molecular Dynamics: Techniques and Applications
Tuckerman, M. E., & Martyna, G. J. (2000) · The Journal of Physical Chemistry B · doi:10.1021/jp992433y · Cited by 427
Crystal Orbital Bond Index: Covalent Bond Orders in Solids
Müller, P. C., Ertural, C., Hempelmann, J., & Dronskowski, R. (2021) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.1c00718 · Cited by 388
Metadata
- Authors
- Williams, D. E.
- Venue
- Acta Crystallographica Section A
- Published
- 1971-09-01
- Volume
- 27
- Issue
- 5
- Pages
- 452-455
- ISSN
- 0567-7394 (ISSN-L)
- OpenAlex
- W2170560995
- Cited by
- 185
- References
- 0
- FWCI
- 1.33
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Accelerated convergence of crystal-lattice potential sums. https://app.cochat.ai/papers/10.1107/s0567739471000998
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- Williams, D. E. (1971). Accelerated convergence of crystal-lattice potential sums. Acta Crystallographica Section A. https://doi.org/10.1107/s0567739471000998
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