Molecular dynamics simulation of shockwaves including some nonadiabatic effects

Abstract

The application of available nonadiabatic molecular dynamics (MD) algorithms to simulate radiationless interband transitions in non-metallic materials is discussed. As a first step, and before investigating enhanced effects under extreme conditions, the model should describe the electronic populations in the excited states for a system equilibrated at temperature T. It is found that the electronic temperature cannot be described simply from surface-hopping simulations associated with phenomenological relaxation rates. Thus, it might prove necessary to account for environment-induced decoherence as well. On the other hand, the qualitative description of the response to a shock provided by this approach is consistent with physical expectations.