Venerdì 23 giugno 2023 - Ore 10:00 - Aula 24
Dott. Ciro A. Guido - Dipartimento di Scienze ed Innovazione Tecnologica, Università del Piemonte Orientale
  Seminario  

The accurate simulation of environment effects in the formation and relaxation of electronic excited states (ES) is still a challenge for theoretical chemistry: from one hand, the time dependent non-equilibrium effects can play a major role for ES properties, from the other, the QM approach used to calculate the excitation can describe in different ways the polarization response of the environment. Recently, the time dependent problem of a solute described by Quantum Chemistry within an environment represented as a polarizable continuum model (PCM) has been reconsidered in terms of the open quantum systems (OQS) theory. This method can be also extended to polarizable QM/MM approaches, due to the similar formalism with continuum models. In this talk I will discuss how using a non-Markovian stochastic Schrödinger equation (SSE) formulation, comprehensive picture of the electronic energies and the coupling between solute and environment electronic dynamics is provided, ranging from the limit where the solute electronic dynamics is much faster than the embedding one to the opposite case. It proves to be a unifying theoretical framework able to describe the delayed solvent response due to the solute charge density reorganization evolving in a time regime, naturally including polarization and dispersion interactions (also paving the way for development of empirical but effective simpler protocols).