Description
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.| Period | 24 Mar 2014 |
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| Event title | Density-based Embedding for Multiscale Simulations 2014 |
| Event type | Workshop |
| Organiser | Centre Européen de Calcul Atomique et Moléculaire (CECAM) |
| Location | Lausanne, Switzerland |
| Degree of Recognition | International |