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Facilitating Realistic and Efficient Applications of Ab Initio Electronic Dynamics for Polyatomic Systems
Tremendously useful insights for the design and development of nano-scale systems, e.g. photovoltaics devices, can be gained from studying molecular process and reactions using \textit{ab initio} electronic dynamics, i.e. applying methods derived from the time-dependent Scho{\"o}dinger equation (TDSE) to describe movement of ...