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Journal Article

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


Rubio,  Angel
Nano-Bio Spectroscopy group, Dpto. F´ısica de Materiales, Universidad del Pa´ıs Vasco, Centro de F´ısica de Materiales CSIC-UPV/EHU-MPC and DIPC;
Theory, Fritz Haber Institute, Max Planck Society;

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Elliott, P., Fuks, J., Rubio, A., & Maitra, N. (2012). Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential. Physical Review Letters, 109(26): 266404. doi:10.1103/PhysRevLett.109.266404.

Cite as: http://hdl.handle.net/11858/00-001M-0000-000E-AEFA-6
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.