January 21, 2015

Feizhi and David’s paper on non-equilibrium TD-PCM is now online.

The group's first publication of 2015 details work in an area we have been interested in for some time: including environmental response in our simulations. The Polarizable Continuum Model (PCM) is often used to account for the dielectric response of the media surrounding the molecule of interest. Previous attempts at time-dependent PCM only accounted for the environment being in equilibrium with, for example, the photoexcited solute at each time step of the simulation. This new formalism, derived and implemented by Feizhi, accounts for non-equilibrium environmental response as the surrounding electronic structure evolves following an excitation of the solute. The article is titled "Time-Dependent Non-equilibrium Dielectric Response in QM/Continuum Approaches" and is published in The Journal of Chemical Physics.