February 18, 2016

The Direct (Meta) Surface Hopping Paper is Online

David, David, and Alessio’s direct fewest switches surface hopping development paper was accepted to JCTC. Along with details of an efficient implementation of this popular non-adiabatic molecular dynamics approach for low-scaling, single reference excited state methods, a technique in the spirit of “meta-dynamics” that utilizes time-dependent perturbation theory and biased surface hopping trajectories to study slow non-radiative processes directly in the time domain (coined “meta surface hopping”) is introduced and validated on a simple toy problem, and then applied to a realistic molecular system that undergoes slow non-radiative relaxation.