T-PHANTASM

2012 - 2014
Title: 
Theoretical study of photoinduced processes and their spectroscopic marks. A quantum-dynamical approach applied to DNA photophysics
Project type: 
International

Abstract

This is a FP7 Marie Curie COFUND Grant  assigned to Dr. Francisco Jose Avila Ferrer by University of Malaga (Spain) for a two-years placement at Pi.ICCOM to work with Fabrizio Santoro.In this project we focus on the development of quantum theoretical methods for the study of photoinduced processes in sizeable systems, addressing the simulation of both the dynamics of the processes themselves and the spectroscopic signals used to in experimental investigations.  The objectives are twofold: methods development and their application to a challenging problem, like deactivation of photoexcited DNA. On the femtosecond timescale after light absorption, chemical systems undergo quantum dynamical (QD) phenomena. We will adopt fully QD approaches based on a multiconfigurational description of the wavefunction (MCTDH).  Our aim is to establish methods and protocols of general validity for realistic (i.e. non phenomenological) description of large systems of chemical interest. To this end, we will develop and adopt hybrid methods based on system/bath decompositions where the “system” is treated in a accurate way and the “bath” is described more approximately. To make the project feasible we will limit ourselves to semi-rigid systems whose relevant electronic states have potential energy surfaces and couplings, amenable of a description in terms of polynomial expansions in normal modes.  The main application will be the study of the decay mechanisms of photoexcited DNA, the first protection of living beings against UV-light induced mutagenesis.