Excitation energies from G{ö}rling-Levy perturbation theory along the range-separated adiabatic connection
arXiv:1711.08673 · doi:10.1080/00268976.2017.1422811
Abstract
A G{ö}rling-Levy (GL)-based perturbation theory along the range-separated adiabatic connection is assessed for the calculation of electronic excitation energies. In comparison with the Rayleigh-Schr{ö}dinger (RS)-based perturbation theory introduced in a previous work [E. Rebolini, J. Toulouse, A. M. Teale, T. Helgaker, A. Savin, Mol. Phys. 113, 1740 (2015)], this GL-based perturbation theory keeps the ground-state density constant at each order and thus gives the correct ionization energy at each order. Excitation energies up to first order in the perturbation have been calculated numerically for the helium and beryllium atoms and the hydrogen molecule without introducing any density-functional approximations. In comparison with the RS-based perturbation theory, the present GL-based perturbation theory gives much more accurate excitation energies for Rydberg states but similar excitation energies for valence states.
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