The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Improved density functional theory results for frequency-dependent polarizabilities, by the use of an exchange-correlation potential with correct asymptotic behavior
Open accessAbstract
The exchange-correlation potentials vxc which are currently fashionable in density functional theory (DFT), such as those obtained from the local density approximation (LDA) or generalized gradient approximations (GGAs), all suffer from incorrect asymptotic behavior. In atomic calculations, this leads to substantial overestimations of both the static polarizability and the frequency dependence of this property. In the present paper, it is shown that the errors in atomic static dipole and quadrupole polarizabilities are reduced by almost an order of magnitude, if a recently proposed model potential with correct Coulombic long-range behavior is used. The frequency dependence is improved similarly. The model potential also removes the overestimation in molecular polarizabilities, leading to slight improvements for average molecular polarizabilities and their frequency dependence. For the polarizability anisotropy we find that the model potential results do not improve over the LDA and GGA results. Our method for calculating frequency-dependent molecular response properties within time-dependent DFT, which we described in more detail elsewhere, is summarized.
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Citations
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-citationTozer, D. J., & Handy, N. C. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477711 · Cited by 963
Applications of B-splines in atomic and molecular physics
Bachau, H., Cormier, E., Decleva, P., Hansen, J. E., & Martín, F. (2001) · Reports on Progress in Physics · doi:10.1088/0034-4885/64/12/205 · Cited by 709
Implementation of time-dependent density functional response equations
van Gisbergen, S. J. A., Snijders, J. G., & Baerends, E. J. (1999) · Computer Physics Communications · doi:10.1016/s0010-4655(99)00187-3 · Cited by 676
Self-citationChampagne, B., Perpète, E. A., Jacquemin, D., van Gisbergen, S. J. A., Baerends, E.-J., Soubra-Ghaoui, C., Robins, K. A., & Kirtman, B. (2000) · The Journal of Physical Chemistry A · doi:10.1021/jp993839d · Cited by 526
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Metadata
- Authors
- van Gisbergen, S. J. A., Osinga, V. P., Gritsenko, O. V., van Leeuwen, R., Snijders, J. G., & Baerends, E. J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1996-08-22
- Volume
- 105
- Issue
- 8
- Pages
- 3142-3151
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2122154840
- Cited by
- 196
- References
- 2
- FWCI
- 10.08
- Type
- journal article
- Language
- en
- Open access
- bronze
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- van Gisbergen, S. J. A., Osinga, V. P., Gritsenko, O. V., van Leeuwen, R., Snijders, J. G., & Baerends, E. J. (1996). Improved density functional theory results for frequency-dependent polarizabilities, by the use of an exchange-correlation potential with correct asymptotic behavior. The Journal of Chemical Physics. https://doi.org/10.1063/1.472182
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