956 citations · 1.3k across the 7 of their papers we have counts for
4 papers · 1 filter
Electronic non-adiabatic states
Nikitas I. Gidopoulos, E. K. U. Gross
A novel treatment of non-adiabatic couplings is proposed. The derivation starts from the long-known, but not well-known, fact that the wave function of the complete system of elctr…
Exact-exchange density-functional calculations for noble-gas solids
R. J. Magyar, A. Fleszar, E. K. U. Gross
The electronic structure of noble-gas solids is calculated within density functional theory's exact-exchange method (EXX) and compared with the results from the local-density appro…
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…