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

Filippi, C. (Speaker), C. Daday (Contributor), O. Valsson (Contributor), C. König (Contributor), J. Neugebauer (Contributor)

Activity: Talk or presentationOral presentation


I will present the approach we recently developed to extend wave function in density functional theory (WF/DFT) methods to compute the excitation energies of a molecule in a responsive environment [1]. Our scheme relies on the construction of state-specific density-based embedding potentials within a modified subsystem DFT approach. I will discuss the general expression of the ground- and excited-state energy difference of the total system, and compare some practical recipes for the construction of an approximate excited-state DFT density to polarize the environment, to the use of accurate WF densities for the active part. These concepts will be demonstrated with the computation of the state-independent and state-specific WF/DFT excitation energies of several small organic molecules using perturbative (CASPT2) and quantum Monte Carlo (QMC) methods as wave function approaches.
Period24 Mar 2014
Event titleDensity-based Embedding for Multiscale Simulations 2014
Event typeWorkshop
LocationLausanne, Switzerland
Degree of RecognitionInternational