Optimized effective potential in real time: Problems and prospects in time-dependent density-functional theory
Journal Article
·
· Physical Review. A
- Physikalisches Institut, Universitaet Bayreuth, D-95440 Bayreuth (Germany)
The integral equation for the time-dependent optimized effective potential (TDOEP) in time-dependent density-functional theory is transformed into a set of partial-differential equations. These equations only involve occupied Kohn-Sham orbitals and orbital shifts resulting from the difference between the exchange-correlation potential and the orbital-dependent potential. Due to the success of an analog scheme in the static case, a scheme that propagates orbitals and orbital shifts in real time is a natural candidate for an exact solution of the TDOEP equation. We investigate the numerical stability of such a scheme. An approximation beyond the Krieger-Li-Iafrate approximation for the time-dependent exchange-correlation potential is analyzed.
- OSTI ID:
- 20853060
- Journal Information:
- Physical Review. A, Journal Name: Physical Review. A Journal Issue: 2 Vol. 74; ISSN 1050-2947; ISSN PLRAAN
- Country of Publication:
- United States
- Language:
- English
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