✦ LIBER ✦

Excitation energies from time-dependent density functional theory using exact and approximate potentials

✍ Scribed by M. Petersilka; E. K. U. Gross; Kieron Burke

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 308 KB
Volume: 80
Category: Article
ISSN: 0020-7608
DOI: 10.1002/1097-461x(2000)80:4/5<534::aid-qua3>3.0.co;2-v

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✦ Synopsis

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.

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