Time-dependent and transient phenomena
Since most experimental results are presented as functions of time, attempts to treat time-dependent transport are frequent in recent literature. Most of these attempts are based on either DFT (TD-DFT) or quantum master equation approaches. Non-equilibrium Green’s function (NEGF) method is the one most suitable to represent molecular junctions. We formulate efficient theoretical schemes capable of describing time-dependent phenomena within NEGF. In particular, one of the goals is to Introduce a unified quantum-classical evolution capable to predict formation of the local field both due to plasmonic excitation on surface(s) and molecular response, and estimate influence of the local field on charge transport, energy transfer and optical response in molecular junctions.
