Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model

Aaron Sisto, Clem Stross, Marc W. van der Kamp, Michael O'Connor, Simon McIntosh-Smith, Graham T. Johnson, Edward G. Hohenstein, Fred R. Manby, David R. Glowacki, Todd J. Martinez
2017 Physical Chemistry, Chemical Physics - PCCP  
We present GPU-accelerated ab initio molecular dynamics simulations of nonadiabatic dynamics in the LH2 complex in full atomistic detail.
doi:10.1039/c7cp00492c pmid:28430270 fatcat:inkf4tmhuvc2nj6fiz6cm3lc3m