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Toward Ab Initio Optical Spectroscopy of the Fenna-Matthews-Olson Complex

Lookup NU author(s): Dr Daniel ColeORCiD


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We present progress toward a first-principles parametrization of the Hamiltonian of the Fenna–Matthews–Olson pigment–protein complex, a molecule that has become key to understanding the role of quantum dynamics in photosynthetic exciton energy transfer. To this end, we have performed fully quantum mechanical calculations on each of the seven bacteriochlorophyll pigments that make up the complex, including a significant proportion of their protein environment (more than 2000 atoms), using linear-scaling density functional theory exploiting a recent development for the computation of excited states. Local pigment transition energies and interpigment coupling between optical transitions have been calculated and are in good agreement with the literature consensus. Comparisons between simulated and experimental optical spectra point toward future work that may help to elucidate important design principles in these nanoscale devices.

Publication metadata

Author(s): Cole DJ, Chin AW, Hine NDM, Haynes PD, Payne MC

Publication type: Article

Publication status: Published

Journal: Journal of Physical Chemistry Letters

Year: 2013

Volume: 4

Issue: 24

Pages: 4206-4212

Print publication date: 19/12/2013

Online publication date: 25/11/2013

ISSN (electronic): 1948-7185

Publisher: American Chemical Society


DOI: 10.1021/jz402000c


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