title: Semiclassical Path Integral Dynamics: Photosynthetic Energy Transfer with Realistic Environment Interactions.
abstract: This article reviews recent progress in the theoretical modeling of excitation energy transfer (EET) processes in natural light harvesting complexes. The iterative partial linearized density matrix path-integral propagation approach, which involves both forward and backward propagation of electronic degrees of freedom together with a linearized, short-time approximation for the nuclear degrees of freedom, provides an accurate and efficient way to model the nonadiabatic quantum dynamics at the heart of these EET processes. Combined with a recently developed chromophore-protein interaction model that incorporates both accurate ab initio descriptions of intracomplex vibrations and chromophore-protein interactions treated with atomistic detail, these simulation tools are beginning to unravel the detailed EET pathways and relaxation dynamics in light harvesting complexes.
authors.affiliation: Department of Chemistry, Boston University, Boston, Massachusetts 02215; email: coker@bu.edu.
authors.forename: Mi Kyung
authors.initials: MK
authors.lastname: Lee
authors.affiliation: Department of Chemistry, University of Rochester, Rochester, New York 14627; email: pengfei.huo@rochester.edu.
authors.forename: Pengfei
authors.initials: P
authors.lastname: Huo
authors.affiliation: Department of Chemistry, Boston University, Boston, Massachusetts 02215; email: coker@bu.edu.
authors.forename: David F
authors.initials: DF
authors.lastname: Coker
keywords: coherent exciton dynamics; electron–phonon coupling; light harvesting systems; path integral; semiclassical dynamics; spectral density