A detailed understanding of how natural photosynthesis uses light to overcome the thermodynamic barriers for water oxidation and proton reduction can guide the development of photochemical devices for the capture and conversion of solar energy. Theory and molecular modeling play an increasingly important role in achieving this goal by (i) providing a complementary tool for the interpretation of experimental data and by (ii) predicting new materials / complexes with desired properties, e.g. new catalysts. This workshop will provide an opportunity for the groups actively working in this field to share the most recent progresses and to discuss possible strategies to describe the multiscale lightdriven proton-electron management processes for energy transfer, charge separation and multielectron catalysis in photosynthesis covering several orders of magnitude both in the time scale and in the system size. This workshop will be successful if we can build a strategy for modeling the entire range of processes from light harvesting to fuel production.
The modeling and theoretical description of the complex multiscale phenomena involved in photosynthesis constitutes a challenging task demanding expertise from different fields. Currently quantum-chemical approaches, possibly combined with molecular dynamics simulations, are employed to understand multi-electron catalytic reactions and the light induced charge separation processes occurring in natural photosynthesis, while phenomenological mesoscopic model Hamiltonian approaches dominate the description of excitonic energy transfer. Experts that develop and apply these methods traditionally come from different communities.
The goal of this workshop is mainly to bring together scientists working both on phenomenological or macroscopic theories and on microscopic models which take explicitly into account the atomistic details of the system in order to build a common strategy for modeling and designing artificial photosynthesis devices. Major topics covered in the workshop include light harvesting complexes & exciton dynamics, photo-induced charge separation, multi-electron catalysis, proton-coupled electron transfer, and design of artificial photosynthesis devices.
The workshop is also intended to cover recent theoretical and methodological developments which are especially needed in the simulation of the multiscale phenomena relevant in photosynthesis and to investigate synergies possible by use of different computational tools. We thereby focus on (1) the development of subsystem methods such as the frozen density embedding method; (2) hybrid quantum-mechanical/molecular mechanics approaches (QM/MM); (3) large scale ab-initio molecular dynamics simulations; (4) description of electronic excited states (e.g. by TDDFT) for pigment-protein complexes; (5) new exchangecorrelation functionals for the description of multi-nuclear transition metal complexes; (6) molecular dynamics methods for rare events and for the prediction of free energy surfaces along reaction pathways.