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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, v2, UC Irvine Dash, 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