DescriptionI 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 . 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.
|Period||24 Mar 2014|
|Event title||Density-based Embedding for Multiscale Simulations 2014|
|Organiser||Centre Européen de Calcul Atomique et Moléculaire (CECAM)|
|Degree of Recognition||International|