4.8 Article

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

期刊

JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 4, 期 24, 页码 4206-4212

出版社

AMER CHEMICAL SOC
DOI: 10.1021/jz402000c

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资金

  1. EPSRC [EP/J017639/1]
  2. Marie Curie International Outgoing Fellowship within the seventh European Community Framework Programme
  3. Winton Programme for the Physics of Sustainability
  4. Engineering and Physical Sciences Research Council [EP/J017639/1, EP/K014560/1, EP/J015059/1] Funding Source: researchfish
  5. EPSRC [EP/J015059/1, EP/J017639/1, EP/K014560/1] Funding Source: UKRI

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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.

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