Quantum dynamics has traditionally been studied at the molecular scale - from vibrational wave packets to non-adiabatic dynamics of electronic excitations. With increasing synthetic control of molecular aggregates containing 10<sup>2</sup> - 10<sup>5</sup> pigments, quantum dynamics on the 10-100 nm length scale is now essential for understanding the structure-function relationships of new materials with applications to light harvesting, photocatalysis, and biosensors. This realm of ‘mesoscale quantum dynamics’ poses new challenges for traditional theoretical tools which often scale exponentially with the number of molecules. In this talk, I will describe recent efforts to use stochastic techniques to develop numerically exact approaches to mesoscale quantum dynamics. I will use examples from photosynthetic pigment proteins complexes which can contain thousands to tens of thousands of pigments spanning 10-100 nm length scales to discuss the general features of mesoscale quantum dynamics and how our technique allows for efficiently extracting mechanistic insights from large scale simulations.

Mesoscale quantum dynamics in molecular aggregates

2019 Fall National Meeting

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