Differential polarization effects with wave function/DFT embedding for excited states

Csaba Daday (Speaker), Omar Valsson (Contributor), Filippi, C. (Contributor), Carolin König (Contributor), Johannes Neugebauer (Contributor)

Activity: Talk or presentationOral presentation

Description

Embedding potentials are frequently used to describe the effect of an environment on the electronic structure of molecules in larger systems, including their excited states. If the excitation is accompanied by significant rearrangements in the electron density of the embedded molecule, the environment is expected to strongly respond to this perturbation. These differential polarization effects must therefore be accounted for and state-specific embedding potentials are required for an accurate theoretical description of the excitation. We show that simple strategies to include environmental effects in terms of effective one-electron operators break down if state-specific embedding potentials are used, and propose a simple correction that leads to significantly improved excitation energies.
Period5 Mar 2013
Event titleNWO/CW Study Group Meeting 2013: Chemistry in Relation to Physics and Materials Sciences
Event typeConference
LocationVeldhoven, Netherlands
Degree of RecognitionInternational

Keywords

  • METIS-297175