6892 2018 eng 262 271 515 article Elsevier B.V. 0 2018-05-31 2018-11-14 -- We analyze the exciton dynamics in PhotosystemI from Thermosynechococcus elongatus using the distributed memory implementation of the hierarchical equation of motion (DM-HEOM) for the 96 Chlorophylls in the monomeric unit. The exciton-system parameters are taken from a first principles calculation. A comparison of the exact results with Foerster rates and Markovian approximations allows one to validate the exciton transfer times within the complex and to identify deviations from approximative theories. We show the optical absorption, linear, and circular dichroism spectra obtained with DM-HEOM and compare them to experimental results. Chemical Physics arXiv:1805.10484 10.1016/j.chemphys.2018.05.028 yes 2018-05-30 Tobias Kramer Tobias Kramer Matthias Noack Jeffrey R. Reimers Alexander Reinefeld Mirta Rodríguez Shiwei Yin Distributed Algorithms and Supercomputing Reinefeld, Alexander Kramer, Tobias 2015-HEOM 2016-COMPLEX