Ab initio molecular dynamics of large multichromophoric complexes (such as the light harvesting complexes in photosynthesis) can be computationally challenging.  We develop an exciton model based on "on the fly" calculation of the electronic structure of the individual chromophores. By leveraging recent advances in electronic structure algorithms on graphical processing units (GPUs), we are then able to carry out excited state molecular dynamics of an entire LH2 subunit, containing more than 3500 atoms. We demonstrate the accuracy of the exciton model by comparing absorption spectra to experimental and theoretical benchmarks. We present the first results of nonadiabatic dynamics of excitation migration in LH2.

Ab initio exciton model for nonadiabatic dynamics of multichromophoric systems on GPUs

249th National Meeting (2015)

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