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Initial-state dependence in time-dependent density functional theory
Neepa T. Maitra, Kieron Burke
Time-dependent density functionals in principle depend on the initial state of the system, but this is ignored in functional approximations presently in use. For one electron it is…
Excitation energies from time-dependent density functional theory using exact and approximate functionals
Martin Petersilka, E. K. U. Gross, Kieron Burke
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 studie…
A hybrid functional for the exchange-correlation kernel in time-dependent density functional theory
Kieron Burke, Martin Petersilka, E. K. U. Gross
A review of the approximations in any time-dependent density functional calculation of excitation energies is given. The single-pole approximation for the susceptibility is used to…