Elisa Liberatore

Non adiabatic MD simulations of ultra fast processes

Ultrafast sciences deal with fundamental processes (as bond formation and breaking, charge transfer, atomic or molecular ionization in response to an external field and subsequent electronic rearrangements) which occur on a very fast time scale (t~as=10^-18s) determined by the electronic dynamics.
To achieve a detailed understanding of the above phenomena it is fundamental, on the experimental side  to develop fast techniques that can provide highly accurate time measurements and, on the theoretical side, to dispose of robust simulations methodologies, beyond the adiabatic approximation.
In this presentation I will describe a non adiabatic simulation method, based on the Ehrenfest factorization of the wave function and on the Time Dependent DFT. I will also illustrate an application of this method to study the ionization of an Argon atom induced by a strong laser field.