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Photo-active systems are characterized by their capacity of absorbing lightenergy and transforming it. Usually, more than one chromophore is involved inthe light absorption and excitation transport processes in complex systems.Linear-Response Time-Dependent Density Functional (LR-TDDFT) is commonly usedto identify excitation energies and transition properties by solving well-knownCasida's equation for single molecules. However, this methodology is not usefulin practice when dealing with multichromophore systems. In this work, we extendour local density decomposition method that enables to disentangle individualcontributions into the absorption spectrum to computation of exciton dynamicproperties, such as exciton coupling parameters. We derive an analyticalexpression for the transition density from Real-Time Propagation TDDFT(P-TDDFT) based on Linear Response theorems. We demonstrate the validity of ourmethod to determine transition dipole moments, transition densities and excitoncoupling for systems of increasing complexity. We start from the isolatedbenzaldehyde molecule, perform a distance analysis for $\pi$-stacked dimers andfinally map the exciton coupling for a 14 benzaldehyde cluster.

Real-Time Propagation TDDFT and Density Analysis for Exciton Couplings Calculations in Large Systems