Photosynthesis Research

, Volume 116, Issue 2–3, pp 367–388 | Cite as

Structure-based modeling of energy transfer in photosynthesis

  • Thomas RengerEmail author
  • Mohamed El-Amine Madjet
  • Marcel Schmidt am Busch
  • Julian Adolphs
  • Frank Müh


We provide a minimal model for a structure-based simulation of excitation energy transfer in pigment–protein complexes (PPCs). In our treatment, the PPC is assembled from its building blocks. The latter are defined such that electron exchange occurs only within, but not between these units. The variational principle is applied to investigate how the Coulomb interaction between building blocks changes the character of the electronic states of the PPC. In this way, the standard exciton Hamiltonian is obtained from first principles and a hierarchy of calculation schemes for the parameters of this Hamiltonian arises. Possible extensions of this approach are discussed concerning (i) the inclusion of dispersive site energy shifts and (ii) the inclusion of electron exchange between pigments. First results on electron exchange within the special pair of photosystem II of cyanobacteria and higher plants are presented and compared with earlier results on purple bacteria. In the last part of this mini-review, the coupling of electronic and nuclear degrees of freedom is considered. First, the standard exciton–vibrational Hamiltonian is parameterized with the help of a normal mode analysis of the PPC. Second, dynamical theories are discussed that exploit this Hamiltonian in the study of dissipative exciton motion.


Pigment–protein complex Light-harvesting Förster theory Redfield theory Modified Redfield theory Generalized Förster theory Site energies Excitonic coupling Spectral density 







Charge density coupling


Electrostatic potential




Core light-harvesting complex of purple bacteria


Peripheral light-harvesting complex of purple bacteria


Light-harvesting complex of photosystem II


Normal mode analysis


Potential energy surface


Pigment-protein complex


Photosystem I


Photosystem II


Quantum chemical


Reaction center


Reaction center of purple bacteria


Transition density cube


Time-dependent density functional theory


Transition charge from electrostatic potentials



Financial support by the Austrian Science Fund (FWF): P 24774-N27 is gratefully acknowledged.


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Copyright information

© Springer Science+Business Media Dordrecht 2013

Authors and Affiliations

  • Thomas Renger
    • 1
    Email author
  • Mohamed El-Amine Madjet
    • 2
  • Marcel Schmidt am Busch
    • 1
  • Julian Adolphs
    • 1
  • Frank Müh
    • 1
  1. 1.Institut für Theoretische PhysikJohannes Kepler Universität LinzLinzAustria
  2. 2.Center for Free-Electron Laser Science, DESYHamburgGermany

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