Excitation energies from time-dependent density functional theory using exact and approximate functionals
| dc.creator | Petersilka, Martin | |
| dc.creator | Gross, E. K. U. | |
| dc.creator | Burke, Kieron | |
| dc.date | 2000-01-12 | |
| dc.date.accessioned | 2026-07-25T21:30:35Z | |
| dc.description | The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energues from time-dependent density functional theory is studied. Excitation energies of the He and Be atoms are calculated, both from the exact ground-state Kohn-Sham potential, and from two orbital-dependent approximations. These are exact exchange and self-interaction corrected local density approximation (SIC-LDA), both calculated using the Krieger-Li-Iafrate (KLI) approximation. For the exchange-correlation kernela, 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. | |
| dc.description | 28 pages, including 3 figures, submitted to the procedings of the Sanibel 00 conference | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0001154 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0001154 | |
| dc.identifier.uri | https://dspace.dare.co.zw/handle/123456789/80168 | |
| dc.subject | Materials Science | |
| dc.title | Excitation energies from time-dependent density functional theory using exact and approximate functionals | |
| dc.type | text |