New molecular materials, particularly organic semiconductors, offer remarkable and tunable functionality for photonic, optoelectronic, and light harvesting applications. The principles of engineering molecular semiconductors, however, are veiled by the complex interplay of structural heterogeneities, energetic disorder, and interfaces appearing on the nanometer-to-micron length scale. Far from being a hinderance, it is exactly these spatial and temporal heterogeneities that realize their function. Simultaneously, recent spatially resolved non-linear spectroscopy measurements suggest that the mechanism of mesoscale excited-state transport can be inextricably linked to competition between structural heterogeneity, multi-particle entanglement, electronic delocalization, and electron-vibrational coupling. The corresponding simulations require quantum dynamics calculations on lengths scales that far exceed the traditional molecular scale of quantum mechanics. In this talk, I will discuss recent work in my group to build a framework for mesoscale quantum dynamics calculations starting with our adaptive hierarchy of pure states (adHOPS) method that leverages locality to achieve size-invariant scaling.

Mesoscale excited-state dynamics in molecular materials

ACS Spring 2022

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