Time-dependent atomistic simulations of the CP29 light-harvesting complex

Light harvesting as the first step in photosynthesis is of prime importance for life on earth. For a theoretical description photochemical processes during light harvesting, spectral densities are key quantities. They serve input functions modeling excitation energy transfer dynamics and spectroscopic properties. Herein, recently developed procedure applied to determine pigments minor antenna complex CP29 photosystem II, which has gained attention because its active role non-photochemical quenching higher plants. To this end, density functional-based tight binding (DFTB) method been employed enable simulation ground state quantum-mechanics/molecular mechanics (QM/MM) scheme each chlorophyll pigment. Subsequently, time-dependent extension long-range corrected DFTB approach used obtain fluctuations along ground-state trajectories also QM/MM setting. From these results, have determined compared different force fields from other light-harvesting complexes. In addition, time-independent excitonic Hamiltonians system constructed determination absorption spectra well exciton dynamics.