DOI: 10.1063/1.472182. Improved density functional theory results for frequency-dependent polarizabilities, by the use of an exchange-correlation potential with correct asymptotic behavior

Improved density functional theory results for frequency-dependent polarizabilities, by the use of an exchange-correlation potential with correct asymptotic behavior

10.1063/1.472182

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

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.

Bibliography

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, 105(8), 3142â3151.

Authors 6

S. J. A. van Gisbergen (first)
V. P. Osinga (additional)
O. V. Gritsenko (additional)
R. van Leeuwen (additional)
J. G. Snijders (additional)
E. J. Baerends (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:10 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 3:19 p.m.)
Indexed	3 months, 2 weeks ago (May 22, 2025, 5:29 a.m.)
Issued	29 years ago (Aug. 22, 1996)
Published	29 years ago (Aug. 22, 1996)
Published Print	29 years ago (Aug. 22, 1996)

Funders 0

None

BibTeX

@article{van_Gisbergen_1996, title={Improved density functional theory results for frequency-dependent polarizabilities, by the use of an exchange-correlation potential with correct asymptotic behavior}, volume={105}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.472182}, DOI={10.1063/1.472182}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={van Gisbergen, S. J. A. and Osinga, V. P. and Gritsenko, O. V. and van Leeuwen, R. and Snijders, J. G. and Baerends, E. J.}, year={1996}, month=aug, pages={3142–3151} }

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