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Lookup NU author(s): Dr Daniel Cole
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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.
Author(s): Cole DJ, Chin AW, Hine NDM, Haynes PD, Payne MC
Publication type: Article
Publication status: Published
Journal: Journal of Physical Chemistry Letters
Print publication date: 19/12/2013
Online publication date: 25/11/2013
ISSN (electronic): 1948-7185
Publisher: American Chemical Society
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