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

Year: 2017
Type: article
Abstract: ) between 10-50 fs. The dynamical picture that emerges is one of rapidly fluctuating LH2 eigenstates that are delocalized over multiple chromophores and undergo frequent crossing on a femtosecond timescale as a result of the atomic vibrations of the constituent chromophores. The eigenstate fluctuations arise from disorder that is driven by vibrational dynamics with multiple characteristic timescales. The scalability of our ab initio excitonic computational framework across massively parallel architectures opens up the possibility of addressing a wide range of questions, including how specific dynamical motions impact both the pathways and efficiency of electronic energy-transfer within large supramolecular systems.
DOI: 10.1039/c7cp00492c
Authors: 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
Institutions: SLAC National Accelerator Laboratory, Stanford University, University of Bristol, QB3, University of California, San Francisco, University of California System, City College of New York
Language: English
Open Access status: green
Funders: National Science Foundation, U.S. Department of Defense, U.S. Department of Energy, Royal Society, Office of Science, Engineering and Physical Sciences Research Council, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division
Awards: G1189054579, G1229526393, G1286251239, G2371548206, G303061748, MRI: Acquisition of an Extreme GPU Cluster for Interdisciplinary Research, G3571565727, G495301720, G498139845, G5570207115, G6550344761, G7283024673, G7331630580, G8382000481, G911061179, G969889393
OpenAlex ID: W2602619986
FWCI: 4.541
Cites: 99
Cited by: 74
Related to: 10