Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation
Citation
Parker, Shane; Roy, Saswata; Furche, Filipp (2019), Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation, Dryad, Dataset, https://doi.org/10.7280/D1Q08V
Abstract
Collected trajectories for paper "Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation".
Methods
Trajectories were simulated using Fewest Switches Surface Hopping (FSSH) combined with time-dependent density functional theory (TDDFT) as described in (to be submitted) paper.
Usage notes
See README.md file
Funding
U.S. Department of Energy, Award: DE-SC0018352
Arnold and Mabel Beckman Foundation, Award: Arnold O. Beckman Postdoctoral Fellowship