Georg Kresse

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

Abstract 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...

Dynamical properties of ab initio water from machine-learning potentials

We assess the dynamical properties of liquid water predicted by several density functionals using machine-learning interatomic potentials. MACE models were trained for SCAN, RPBE-D3/zd, revPBE-D3/zd, revPBE0-D3/BJ, PBE0-D3/zd, and PBE0-D3/BJ using previously reported ab initio da...