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We will develop methods for non-adiabatic dynamics (i.e. for systems which do not satisfy the Born-Oppenheimer approximation). Electronic states and their couplings will be described via Time Dependent Density Funcitonal Theory. We shall explore and compare, in particular, the Bohmian formulation of the non-adiabatic problem and the so-called linearized dynamics methods, which arise from the path integral formulation. These methods will be applied to studying the photo relaxation dynamics of a model system for DNA-Protein crosslink: the 5-6 benzyluracil. Our goal is to assist pump and probe experiments (carried out at the Un. Federico II) in understanding the photocyclization mechanism of this molecule.
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Molecular dynamics, non-adiabatic dynamics, electronic structure methods for the excited states
assessment of CV and qualifications and follow-up interview by the board of examiners
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