Molecular dynamics simulation of shockwaves including some nonadiabatic effects

The application of available nonadiabatic molecular dynamics (MD) algorithm s to simulate radiationless interband transitions in non-metallic materials is discussed. As a first step, and before investigating enhanced effects u nder extreme conditions, the model should describe the electronic populatio ns in the excited states for a system equilibrated at temperature T. It is found that the electronic temperature cannot be described simply from surfa ce-hopping simulations associated with phenomenological relaxation rates. T hus, it might prove necessary to account for environment-induced decoherenc e as well. On the other hand, the qualitative description of the response t o a shock provided by this approach is consistent with physical expectation s. (C) 2000 Elsevier Science B.V. All rights reserved.