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We implement and apply time-dependent density matrix renormalization group(TD-DMRG) algorithms at zero and finite temperature to compute the linearabsorption and fluorescence spectra of molecular aggregates. Our implementationis within a matrix product state/operator framework with an explicit treatmentof the excitonic and vibrational degrees of freedom, and uses the locality ofthe Hamiltonian in the zero-exciton space to improve the efficiency andaccuracy of the calculations. We demonstrate the power of the method bycalculations on several molecular aggregate models, comparing our resultsagainst those from multi-layer multiconfiguration time- dependent Hartree andn-particle approximations. We find that TD-DMRG provides an accurate andefficient route to calculate the spectrum of molecular aggregates.

journal of chemical theory and computation

Time-Dependent Density Matrix Renormalization Group Algorithms for  Nearly Exact Absorption and Fluorescence Spectra of Molecular Aggregates at  Both Zero and Finite Temperature