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2017 activities poster available here

The 2017 ZCAM program is ready

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Reunión de Usuarios y Desarrolladores de Métodos de Simulación de Aragón

Quantum and Mixed Quantum Classical Dynamics Simulations for the study of photo-initiated processes

Prof. Inés Corral,
Prof. Jesús González-Vázquez,

DATE OF EVENT : 27/03/2017       DURATION : 5 day(s)

LOCATION : ZCAM Campus Actur C/ Mariano Esquillor s/n Edificio I+D 50018 Zaragoza
URL : https://www.cecam.org/workshop-1444.html


SUMMARY :

Photoinitiated processes are not only important for understanding natural phenomena 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.

The purpose of this school is to introduce its participants to state-of-the-art methodologies for the simulation of the dynamics of processes in the excited state, i.e. to follow the evolution in time of photoinitiated reactions, one of the priority topics of this call. The school will be focused in simulating the dynamics of complex molecules. Electronic ab initio or TD-DFT methods would be sketched for obtaining the electronic wavefunctions or densities, that would be subsequently quantum-mechanically propagated. Moreover, several approaches for the treatment of the nuclei will be also provided, from full quantum to mixed quantum-classical dynamics. The course is directed at PhD students, and young researchers, beginners in the field, working in theoretical chemistry and molecular physics.