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Abstract:
We show that the exact exchange-correlation potential of time-dependent density-functional theory
displays dynamical step structures that have a spatially non-local and time non-local dependence
on the density. Using one-dimensional two-electron model systems, we illustrate these steps for a
range of non-equilibrium dynamical situations relevant for modeling of photo-chemical/physical
processes: field-free evolution of a non-stationary state, resonant local excitation, resonant complete
charge-transfer, and evolution under an arbitrary field. Lack of these steps in usual approximations
yield inaccurate dynamics, for example predicting faster dynamics and incomplete charge transfer.
