by Petersilka, M., E. K. U. Gross and Kieron Burke
Abstract:
The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energies from time-dependent density functional theory is studied. Excitation energies of the helium and beryllium atoms are calculated, both from the exact Kohn-Sham ground-state potential and from two orbital-dependent approximations. These are exact exchange and self-interaction corrected local density approximation (SIC-LDA), both calculated using Krieger-Li-Iafrate approximation. For the exchange-correlation kernels, three adiabatic approximations were tested: the local density approximation, exact exchange, and SIC-LDA. The choice of the ground-state exchange-correlation potential has the largest impact on the absolute position of most excitation energies. In particular, orbital-dependent approximate potentials result in a uniform shift of the transition energies to the Rydberg states. \copyright 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 534-554, 2000
Reference:
Excitation energies from time-dependent density functional theory using exact and approximate potentials Petersilka, M., E. K. U. Gross and Kieron Burke, International Journal of Quantum Chemistry 80, 534-554 (2000).
Bibtex Entry:
@article{PGB00,
Pub-num = {053},
Abstract = {The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energies from time-dependent density functional theory is studied. Excitation energies of the helium and beryllium atoms are calculated, both from the exact Kohn-Sham ground-state potential and from two orbital-dependent approximations. These are exact exchange and self-interaction corrected local density approximation (SIC-LDA), both calculated using Krieger-Li-Iafrate approximation. For the exchange-correlation kernels, three adiabatic approximations were tested: the local density approximation, exact exchange, and SIC-LDA. The choice of the ground-state exchange-correlation potential has the largest impact on the absolute position of most excitation energies. In particular, orbital-dependent approximate potentials result in a uniform shift of the transition energies to the Rydberg states. {\copyright} 2000 John Wiley \& Sons, Inc. Int J Quant Chem 80: 534-554, 2000},
Author = {Petersilka, M. and E. K. U. Gross and Kieron Burke},
Date-Modified = {2013-02-12 00:16:04 +0000},
Doi = {10.1002/1097-461X(2000)80:4/5<534::AID-QUA3>3.0.CO;2-V},
Issn = {1097-461X},
Journal = {International Journal of Quantum Chemistry},
Keywords = {density functional theory, exact exchange, excitations, local density approximation, time dependent},
Number = {4-5},
Pages = {534-554},
Publisher = {John Wiley \& Sons, Inc.},
Title = {Excitation energies from time-dependent density functional theory using exact and approximate potentials},
Url = {http://dx.doi.org/10.1002/1097-461X(2000)80:4/5<534::AID-QUA3>3.0.CO;2-V},
Volume = {80},
Year = {2000},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/1097-461X(2000)80:4/5%3C534::AID-QUA3%3E3.0.CO;2-V}}