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

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.

Period	5 Mar 2013
Event title	NWO/CW Study Group Meeting 2013: Chemistry in Relation to Physics and Materials Sciences
Event type	Conference
Organiser	Netherlands Organisation for Scientific Research
Location	Veldhoven, NetherlandsShow on map
Degree of Recognition	International