Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation

Parker, Shane, University of California, Irvine, https://orcid.org/0000-0002-1110-3393

Roy, Saswata, University of California, Irvine

Furche, Filipp, University of California, Irvine

smparker@uci.edu, saswatar@uci.edu, filipp.furche@uci.edu

Published Jun 02, 2019 on Dryad. https://doi.org/10.7280/D1Q08V

Cite this dataset

Parker, Shane; Roy, Saswata; Furche, Filipp (2019). Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation [Dataset]. Dryad. 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

United States Department of Energy, Award: DE-SC0018352

Arnold and Mabel Beckman Foundation, Award: Arnold O. Beckman Postdoctoral Fellowship