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We present the first time-dependent density-functional theory (TDDFT)calculation on a light harvesting triad carotenoid-diaryl-porphyrin-C60.Besides the numerical challenge that the ab initio study of the electronicstructure of such a large system presents, we show that TDDFT is able toprovide an accurate description of the excited state properties of the system.In particular we calculate the photo-absorption spectrum of the supra-molecularassembly, and we provide an interpretation of the photo-excitation mechanism interms of the properties of the component moieties. The spectrum is in goodagreement with experimental data, and provides useful insight on thephoto-induced charge transfer mechanism which characterizes the system.

Photo-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT study