Electron Dynamics and Electron Transfer

Materials at extreme conditions in which high temperature and pressure are fluctuating rapidly with molecule, atoms, ions and electrons (e.g., plasma) all interacting dynamically has been a no-man's land for atomistic simulations. It is clearly foolhardy to attack this problem with our current tools and methods. Even so Su and Goddard (SG) jumped headlong into the problem, developing the eFF method to describe the non-adiabatic evolution of large-scale quantum systems.