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Reunión de Usuarios y Desarrolladores de Métodos de Simulación de Aragón

Static and Dynamic methods for the study of photoinitiated processes

Prof. Inés Corral, Universidad Autónoma de Madrid
Prof. Jesús González-Vázquez, Universidad Autónoma de Madrid

DATE OF EVENT : 18/04/2016       DURATION : 5 day(s)

LOCATION : ZCAM Campus Actur C/ Mariano Esquillor s/n Edificio I+D 50018 Zaragoza
URL : http://www.cecam.org/workshop-1316.html


Photoinitiated processes are not only important for understanding natural phenomena as photosynthesis, vision or the seasonal evolution of the ozone concentration in the stratosphere but they also play an undeniable role in the booming fields of renewable energy, material design and medicine. Excited state processes have traditionally been explained from a static point of view, delivering in some cases a biased, incorrect or even incomplete description of the former. The simulation of the dynamics of such processes is therefore fundamental for the quest to understand the chemical and physical mechanisms that ultimately will contribute, among other applications, to design new photovoltaic devices or promising treatments
against cancer, skin and eye diseases.

The purpose of this school, organized in cooperation with the Erasmus Mundus Theoretical Chemistry and Computational Modelling (EMTCCM) master, is to introduce its participants to state-of-the-art methodologies for the simulation of processes in the excited state, I.e. to follow the evolution in time of photoinitiated reactions. The school will cover from electronic ab initio and TD-DFT methods to quantum and semiclassical dynamics techniques which allow accounting for quantum effects and the description of big systems including all the dimensions, respectively. This school also intends to introduce its participants in the field of pump-probe spectroscopy as well as to provide some insight in quantum control theories. The course is directed at PhD students, and young researchers, beginners in the field, working in theoretical chemistry and molecular physics.