Simulation of absorption spectra of molecular aggregates: A hierarchy of 
stochastic pure state approach

Chen, Lipeng; Bennett, Doran I. G.; Eisfeld, Alexander

doi:10.1063/5.0078435

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Simulation of absorption spectra of molecular aggregates: A hierarchy of stochastic pure state approach

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Chen, Lipeng
Max Planck Institute for the Physics of Complex Systems, Max Planck Society;

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Eisfeld, Alexander
Max Planck Institute for the Physics of Complex Systems, Max Planck Society;

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Citation

Chen, L., Bennett, D. I. G., & Eisfeld, A. (2022). Simulation of absorption spectra of molecular aggregates: A hierarchy of stochastic pure state approach. The Journal of Chemical Physics, 156(12): 124109. doi:10.1063/5.0078435.

Cite as: https://hdl.handle.net/21.11116/0000-000A-E8E3-0

Abstract

Simulation of spectroscopic observables for molecular aggregates with strong and structured coupling of electronic excitation to vibrational degrees of freedom is an important but challenging task. The Hierarchy of Pure States (HOPS) provides a formally exact solution based on local, stochastic trajectories. Exploiting the localization of HOPS for the simulation of absorption spectra in large aggregates requires a formulation in terms of normalized trajectories. Here, we provide a normalized dyadic equation where the ket- and bra-states are propagated in different electronic Hilbert spaces. This work opens the door to applying adaptive HOPS methods for the simulation of absorption spectra. (C) 2022 Author(s).