Data supporting "Non-equilibrium relaxation of hot states in organic semiconductors: Impact of mode-selective excitation on charge transfer"

This data set contains all data necessary to generate the figures that contain computational data in the manuscript. Detailed information on how the data was obtained may be found in the open access manuscript which has been deposited in this repository. Figure 6 - Exciton populations for no excess energy present. Figure 7 - displacement of vibrational modes over the course of the dynamics without excess energy. Figure 8 - Exciton population for the case of adding excess energy to a vibrational mode incoherently. Figure 9 - Exciton population for the case of adding excess energy to a vibrational mode coherently. Figure 10 - Closer view of the early-time dynamics of Figure 9. Figure 11 - Yield of charge transfer vs excess energy, for the cases of exciting a high- vs a low-frequency mode. Figure 12 - Coherence of the quantum dynamics for the cases of no excess energy and excess energy added coherently. Figure 13 - Time-dependent vibrational displacement, indicating vibrational relaxation towards low-frequency modes.