Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential

Physical Review Letters 109, 266404 (2012)

Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential

Peter Elliott, Johanna I. Fuks, Angel Rubio, Neepa T. Maitra

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.

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Doi
http://dx.doi.org/10.1103/PhysRevLett.109.266404
arxiv
http://arxiv.org/abs/1211.2012
More Information
http://prl.aps.org/abstract/PRL/v109/i26/e266404

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