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The simulation of spectroscopic observables for molecular aggregates withstrong and structured coupling of electronic excitation to vibrational degreesof freedom is an important but challenging task. The hierarchy of pure states(HOPS) provides a formally exact solution based on local, stochastictrajectories. Exploiting the localization of HOPS for the simulation ofabsorption spectra in large aggregares requires a formulation in terms ofnormalized trajectories. Here we provide a normalized dyadic equation where theket- and bra-states are propagated in different electronic Hilbert spaces. Thiswork opens the door to apply adaptive HOPS methods for the simulation ofabsorption spectra and also to a formulation for non-linear spectroscopy thatis perturbative with respect to interactions with the electric field.

Simulation of absorption spectra of molecular aggregates: a Hierarchy of Stochastic Pure States approach