Michael J. Sahre

Extending SHARC to Periodic Systems: A SHARC–VASP Interface for First-Principles Nonadiabatic Dynamics

Nonadiabatic effects arising from the breakdown of the Born–Oppenheimer approximation govern a wide range of photoinduced processes in molecules and materials. While trajectory surface hopping has become a standard tool for simulating excited-state dynamics in molecular systems, its extension to periodic solids remai...