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Dispersion Energy from Density-Functional Theory Description of Monomers
Abstract
A method is proposed for calculations of dispersion energy at finite intermonomer separations. It uses a generalized Casimir-Polder formula evaluated with dynamic density susceptibilities provided by time-dependent density-functional theory. The method recovers the dispersion energies of He, Ne, and H2O dimers to within 3% or better. Since the computational effort of the new algorithm scales approximately as the third power of system size, the method is much more efficient than standard wave-function methods capable of predicting the dispersion energy at a similarly high level of accuracy.
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Citations
Cited by
Riley, K. E., Pitoňák, M., Jurečka, P., & Hobza, P. (2010) · Chemical Reviews · doi:10.1021/cr1000173 · Cited by 759
Long range interactions in nanoscale science
French, R. H., Parsegian, V. A., Podgornik, R., Rajter, R. F., Jagota, A., Luo, J., Asthagiri, D., Chaudhury, M. K., Chiang, Y.-M., Granick, S., et al. (2010) · Reviews of Modern Physics · doi:10.1103/revmodphys.82.1887 · Cited by 441
Suárez, D., Rayón, V. M., Díaz, N., & Valdés, H. (2011) · The Journal of Physical Chemistry A · doi:10.1021/jp205101z · Cited by 11
Metadata
- Authors
- Misquitta, A. J., Jeziorski, B., & Szalewicz, K.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2003-07-17
- Volume
- 91
- Issue
- 3
- Pages
- 033201-033201
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2003825227
- Cited by
- 369
- References
- 0
- FWCI
- 9.70
- Type
- journal article
- Language
- en
- Open access
- closed
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- Misquitta, A. J., Jeziorski, B., & Szalewicz, K. (2003). Dispersion Energy from Density-Functional Theory Description of Monomers. Physical Review Letters. https://doi.org/10.1103/physrevlett.91.033201
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