The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Electrostatic decoupling of periodic images of plane-wave-expanded densities and derived atomic point charges
Abstract
The density of a molecule expanded in plane waves is decoupled from its periodic images using a fit to atom-centered Gaussians, which reproduces the long-range electrostatic potential of the original density. The interaction energy between the cluster and its periodic images is calculated by an Ewald summation. The method has been applied to self-consistent ab initio molecular dynamics calculations of charged and polar molecules. An atomic point charge model of the charge density is obtained, which can be used for classical molecular dynamics models and to couple classical and quantum mechanical simulations.
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Citations
Cites
Norm-Conserving Pseudopotentials
Hamann, D. R., Schlüter, M., & Chiang, C. (1979) · Physical Review Letters · doi:10.1103/physrevlett.43.1494 · Cited by 4,511
Barnett, R. N., & Landman, U. (1993) · Physical Review B · doi:10.1103/physrevb.48.2081 · Cited by 629
Cited by
Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0007045 · Cited by 4,468
Real-space grid implementation of the projector augmented wave method
Mortensen, J. J., Hansen, L. B., & Jacobsen, K. W. (2005) · Physical Review B · doi:10.1103/physrevb.71.035109 · Cited by 2,072
Projector augmented wave method:ab initio molecular dynamics with full wave functions
Blöchl, P. E., Först, C. J., & Schimpl, J. (2003) · Bulletin of Materials Science · doi:10.1007/bf02712785 · Cited by 630
Self-citationQM/MM Methods for Biological Systems
Senn, H. M., & Thiel, W. (2006) · Topics in Current Chemistry · doi:10.1007/128_2006_084 · Cited by 428
Metadata
- Authors
- Blöchl, P. E.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1995-11-01
- Volume
- 103
- Issue
- 17
- Pages
- 7422-7428
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2106566162
- Cited by
- 236
- References
- 2
- FWCI
- 2.20
- Type
- journal article
- Language
- en
- Open access
- closed
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- Blöchl, P. E. (1995). Electrostatic decoupling of periodic images of plane-wave-expanded densities and derived atomic point charges. The Journal of Chemical Physics. https://doi.org/10.1063/1.470314
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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.
