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Sebastian Mai

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Open access Aug 2026

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...

Marco Romanelli, Michael J. Sahre, G. Kresse et al. · 0 citations

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