Fully Quantum Modeling of Exciton Diffusion in Mesoscale Light Harvesting Systems.

ABSTRACT: It has long been a challenge to accurately and efficiently simulate exciton-phonon dynamics in mesoscale photosynthetic systems with a fully quantum mechanical treatment due to extensive computational resources required. In this work, we tackle this seemingly intractable problem by combining the Dirac-Frenkel time-dependent variational method with Davydov trial states and implementing the algorithm in graphic processing units. The phonons are treated on the same footing as the exciton. Tested with toy models, which are nanoarrays of the B850 pigments from the light harvesting 2 complexes of purple bacteria, the methodology is adopted to describe exciton diffusion in huge systems containing more than 1600 molecules. The superradiance enhancement factor extracted from the simulations indicat

SUBMITTER: Zheng F 

PROVIDER: S-EPMC8232211 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature