Probing ultrafast excitation energy transfer of the chlorosome with exciton-phonon variational dynamics

Physical Chemistry Chemical Physics : PCCP
Alejandro Somoza MárquezYang Zhao

Abstract

The chlorosome antenna complex is a fascinating structure which due to its immense scale, accurate simulation of excitation energy transfer (EET) dynamics supposes a genuine computational challenge. Resonant vibronic modes have been recently identified in 2D spectra of the chlorosome which motivates our present endeavour of modelling electronic and vibrational degrees of freedom on an equal footing. Following the Dirac-Frenkel time-dependent variational principle, we exploit a general theory of polaron dynamics in two-dimensional lattices based on the Holstein molecular crystal model and investigate a single rod model of pigment aggregates. Unlike reduced formalisms, explicit integration of the degrees of freedom of both the system and the bath requires extensive computational resources. We exploit the architecture of graphic processor units (GPUs) by implementing our simulations on this platform. The simulation of dynamic properties of hundreds or even thousands of pigments is thus achievable in just a few hours. The potential investigation and design of natural or engineered two-dimensional pigment networks can thus be accommodated. Due to the lack of consensus regarding the precise arrangement of chromophores in the chloroso...Continue Reading

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Citations

Sep 19, 2017·Physical Chemistry Chemical Physics : PCCP·Alejandro D SomozaYang Zhao
Dec 12, 2018·Biochimica Et Biophysica Acta. Bioenergetics·Reza Ranjbar ChoubehHerbert van Amerongen
Sep 28, 2018·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Xinmeng LiG J Agur Sevink
Nov 11, 2021·Physical Chemistry Chemical Physics : PCCP·An WeiLuxia Wang

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