I've been studying MD and more specifically about Car-Parrinello Molecular Dynamics and I'm not entirely sure if I understood the meaning behind the minimization.
This is the way I understand it: The wave function optimization/minimization of the system at the beginning of a CPMD simulation is to make sure there won't be energy transfer between the nuclei and the electrons. Since the electrons will be on the Born-Oppenheimer surface after the minimization, they will be considered "cold" and then in a different temperature from the ions. And then the dynamics might proceed adiabatically, and a result being that the wavefunction doesn't need to be optimized after each time step in the CP method.
Is this way of thinking correct or am I missing something? I've also thought about it being related to the Kohn-Sham energy functional.