The DOI matches its Crossref record; 5 of the 5 references it cites were found in a registry or an index.
Fast Calculation of Electrostatics in Crystals and Large Molecules
Abstract
A method is presented for efficient calculation of the electrostatic potential due to the nuclei and the continuous electronic charge distribution in a crystal or a large molecule. Accuracy is under the control of a single tolerance parameter. The computational cost for the calculation of the static potential on the entire grid and for static energy evaluation scales asymptotically as O ( N ) with a favorable prefactor.
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Citations
Cites
An all-electron numerical method for solving the local density functional for polyatomic molecules
Delley, B. (1990) · The Journal of Chemical Physics · doi:10.1063/1.458452 · Cited by 10,536
Self-citationRapid solution of integral equations of classical potential theory
Rokhlin, V (1985) · Journal of Computational Physics · doi:10.1016/0021-9991(85)90002-6 · Cited by 1,414
Analytic energy derivatives in the numerical local-density-functional approach
Delley, B. (1991) · The Journal of Chemical Physics · doi:10.1063/1.460208 · Cited by 506
Self-citationThe continuous fast multipole method
White, C. A., Johnson, B. G., Gill, P. M. W., & Head-Gordon, M. (1994) · Chemical Physics Letters · doi:10.1016/0009-2614(94)01128-1 · Cited by 402
Madelung Constants of Simple Crystals Expressed in Terms of Born's Basic Potentials of 15 Figures
Sakamoto, Y. (1958) · The Journal of Chemical Physics · doi:10.1063/1.1744060 · Cited by 49
Cited by
Revealing the Intercalation Mechanisms of Lithium, Sodium, and Potassium in Hard Carbon
Alvin, S., Cahyadi, H. S., Hwang, J., Chang, W., Kwak, S. K., & Kim, J. (2020) · Advanced Energy Materials · doi:10.1002/aenm.202000283 · Cited by 452
Theoretical Modeling of Zeolite Nanoparticle Surface Acidity for Heavy Oil Upgrading
Stoyanov, S. R., Gusarov, S., Kuznicki, S. M., & Kovalenko, A. (2008) · The Journal of Physical Chemistry C · doi:10.1021/jp075688h · Cited by 61
Metadata
- Authors
- Delley, B.
- Venue
- The Journal of Physical Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 1996-01-01
- Volume
- 100
- Issue
- 15
- Pages
- 6107-6110
- ISSN
- 0022-3654 (ISSN-L)
- 1541-5740
- OpenAlex
- W2092244272
- Cited by
- 963
- References
- 5
- FWCI
- 3.60
- Type
- journal article
- Language
- en
- Open access
- closed
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- Delley, B. (1996). Fast Calculation of Electrostatics in Crystals and Large Molecules. The Journal of Physical Chemistry. https://doi.org/10.1021/jp952713n
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
