title: Excitation energies from frozen-density embedding with accurate embedding potentials.
abstract: We present calculations of excitation energies within the time-dependent density functional theory (TDDFT) extension of frozen-density embedding (FDE) using reconstructed accurate embedding potentials. Previous applications of FDE showed significant deviations from supermolecular calculations; our current approach eliminates one potential error source and yields excitation energies of generally much better agreement with Kohn-Sham-TDDFT. Our results demonstrate that the embedding potentials represent the main error source in FDE-TDDFT calculations using standard approximate kinetic-energy functionals for excitations localized within one subsystem.
authors.affiliation: Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster, Corrensstraße 40, 48149 Münster, Germany.
authors.forename: Denis G
authors.initials: DG
authors.lastname: Artiukhin
authors.affiliation: Institute of Physical and Theoretical Chemistry, TU Braunschweig, Hans-Sommer-Straße 10, 38106 Braunschweig, Germany.
authors.forename: Christoph R
authors.initials: CR
authors.lastname: Jacob
authors.affiliation: Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster, Corrensstraße 40, 48149 Münster, Germany.
authors.forename: Johannes
authors.initials: J
authors.lastname: Neugebauer