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You are here: FRIAS Fellows Fellows 2016/17 Prof. Dr. David F. Coker

Prof. Dr. David F. Coker

Boston University
Theoretical Chemical Physics
External Senior Fellow
May - July 2014



David Coker is a Professor of Chemistry at Boston University, and an adjunct Professor of Physics at University College Dublin (UCD). He is currently the Director of the Boston University Center for Computational Science and his recent appointments include the Director of UCD's Complex Adaptive Systems Laboratory (CASL), as well as Director of the Atlantic Center for Atomistic Modeling (ACAM), the Irish node of the pan-European network for particle based simulation, Centre Europeen de Calcul Atomique et Moleculaire (CECAM). He received his BSc in Theoretical Chemistry from the University of Sydney, and his PhD in Statistical Physics from the Australian National University. He has been recognized as an NSF Presidential Young Investigator, CECAM Visiting Research Fellow (Ecole Normale Superieure, Lyon, France), Schlumberger Visiting Professor of Theoretical Chemistry (Cambridge University, UK), and the Science Foundation Ireland (SFI) Stokes Professor of Nano Biophysics at UCD. His research focuses on understanding the excited state quantum dynamics and relaxation processes of large complex molecular systems important in Biology and Materials science.


Selected Publications

  • "Land-map, a linearized approach to non-adiabatic dynamics using the mapping formalism", S. Bonella and D.F. Coker, J. Chem. Phys. 122 194102-13 (2005).
  • "Iterative linearized density matrix propagation for modeling coherent excitation energy transfer in photosynthetic light harvesting", P. Huo and D.F. Coker, J. Chem. Phys. 133, 184108 (2010).
  • "Communication: Partial linearized density matrix dynamics for dissipative, non-adiabatic quantum evolution", P. Huo and D.F. Coker, J. Chem. Phys. 135, 201101 (2011).
  • "Influence of the eight bacteriochlorophyll on the energy transfer efficiency in FMO", J. Moix, J. Wu, P. Huo, D.F. Coker and J. Cao, J. Phys. Chem. Letts. 2, 3045-3052 (2011).
  • "Influence of Site-Dependent Pigment-Protein Interactions on Excitation Energy Transfer in Photosynthetic Light Harvesting", E. Rivera, D. Montemayor, M. Masia, and D.F. Coker, J. Phys. Chem. B,  117, 5510–5521 (2013).


FRIAS Research Project

Development of partial linearized density matrix (PLDM) propagation methods for nuclear and electronic dynamics using a one electron spin orbital representation and the fermion cartesian mapping hamiltonian

The mapping hamiltonian formulation, constructed within a many electron wave function representation, has provided a powerful formal basis with which to build semiclassical and mixed quantum-classical methods for treating dissipative non-adiabatic quantum dynamics of complex model systems. Our partial linearized density matrix propagation (PLDM) approach is one such method. Recently, the mapping formalism was generalized within a one electron spin orbital representation using a second quantized form of the hamiltonian where fermion anti-commutation is enforced by equations of motion for new cartesian angular momentum-like mapping variables drawing on the fact that classical quaternions and quantum spin matrices satisfy fermion commutation. So far this approach has been implemented using a quasi classical method for some simple models of electron transport in molecular junctions. During the three month visit to FRIAS the fermion mapping hamiltonian will be implemented with in the PLDM approach enabling the treatment of non adiabatic nuclear dynamics for some simple model systems. This approach in principle includes all electron correlation effects with in the context of a non adiabatic nuclear dynamical treatment.