Data Supporting "The impact of exciton delocalization on exciton-vibration interactions in organic semiconductors"

The compressed directory data.tar.gz contains different folders that correspond to the various Figures of the article "The impact of exciton delocalization on exciton-vibration interactions in organic semiconductors" (apart from Figure 1, which is a schematic). These folders contain plan text .dat files with all the data necessary to reproduce the figures. The x-axis values are given in the first column of the .dat files, while the y-axis values are generally given in the 2nd column. Each figure subdirectory contains a README file with more information on the units of the physical quantities, and a more detailed description. Briefly, the figure contents are as follows: Figure 2: renormalisation of the exciton energies of the acene crystals due to thermal and quantum fluctuations. Figure 3: the individual effects of thermal expansion and exciton-phonon coupling on the singlet exciton energy of pentacene drives it in opposite directions. The net effect gives the theoretical prediction, which is compared to experimental temperature-dependent measurements. Figure 4: comparison of the exciton energies obtained from a static GW-BSE methodology, to those where quantum fluctuations have been accounted for and to experimental values. Figure 5: main figure: dependence of the singlet exciton Energy of the scene crystals on the volume changes of the unit cell. inset: comparison of the experimental and theoretical pressure dependence of the singlet exciton energies of anthracene, tetracene and pentacene.