Quantum Dynamical Simulations of the Photoinduced Charge Transfer Process in Donor-Bridge-Acceptor

摘要

One of the major challenges in science and technology is the efficient conversion of solar energy into readily usable forms. In particular, the enormous size and time scales in solar energy harvesting requires the convergence of multiple scientific disciplines to both improve and optimize these photoconversion processes [1]. Quantum-based simulations play a crucial role in this area since they provide accurate predictions of optical properties of new complex materials. Although very accurate methods exist for predicting optical absorption spectra such as linear-response time-dependent density functional theory [2] or other wave-function based methods, these methods are computationally expensive and can only be applied to relatively small molecules. Consequently, large systems relevant to realistic experiments (such as molecular self-assembled nanostructures and nanomaterials) pose a serious challenge since they lie outside the computational capabilities of these conventional methods.