Polarizable embedding-density functional

Polarizable embedding applied to density functional theory 118... 

Addressing large molecular systems is the aim of Chapter 3, which reviews a recently developed model based on the combined use of quantum mechanics and molecular mechanics (QM/MM). This approach uses a fully self-consistent polarizable embedding (PE) scheme described in the paper. The PE model is generally compatible with any quantum chemical method, but this review is focused on its combination with density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The PE method is based on the use of an electrostatic embedding potential resulting from the permanent charge distribution of the classically treated part of... 

---