The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
A density functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules
Open accessAbstract
A method for calculating frequency-dependent polarizabilities and Van der Waals dispersion coefficients, which scales favorably with the number of electrons, has been implemented in the Amsterdam Density Functional package. Time-dependent Density Functional Theory is used within the Adiabatic Local Density Approximation (ALDA). Contrary to earlier studies with this approximation, our implementation applies to arbitrary closed-shell molecular systems. Our results for the isotropic part of the Van der Waals dispersion energy are of comparable quality as those obtained in TDCHF calculations. The ALDA results for the relative anisotropy of the dipole dispersion energy compare favorably to TDCHF and MBPT results. Two semi-empirical ways to calculate the dispersion energy anisotropy are evaluated. Large bases which include diffuse functions are necessary for a good description of the frequency-dependent properties considered here.
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Cites
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Density-Functional Theory for Time-Dependent Systems
Runge, E., & Gross, E. K. U. (1984) · Physical Review Letters · doi:10.1103/physrevlett.52.997 · Cited by 8,914
Cited by
te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
Self-citationChampagne, B., Perpète, E. A., van Gisbergen, S. J. A., Baerends, E.-J., Snijders, J. G., Soubra-Ghaoui, C., Robins, K. A., & Kirtman, B. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477731 · Cited by 482
Self-citationGrüning, M., Gritsenko, O. V., van Gisbergen, S. J. A., & Baerends, E. J. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1327260 · Cited by 373
Self-citationBannwarth, C., & Grimme, S. (2014) · Computational and Theoretical Chemistry · doi:10.1016/j.comptc.2014.02.023 · Cited by 329
Metadata
- Authors
- van Gisbergen, S. J. A., Snijders, J. G., & Baerends, E. J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1995-12-01
- Volume
- 103
- Issue
- 21
- Pages
- 9347-9354
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2129321824
- Cited by
- 326
- References
- 2
- FWCI
- 6.83
- Type
- journal article
- Language
- en
- Open access
- bronze
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- van Gisbergen, S. J. A., Snijders, J. G., & Baerends, E. J. (1995). A density functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules. The Journal of Chemical Physics. https://doi.org/10.1063/1.469994
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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