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arXiv · 0712.2306

Time-dependent density-functional theory with self-interaction correction

J. Messud·P. M. Dinh·P. -G. Reinhard·E. Suraud
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Abstract

We discuss an extension of time-dependent density-functional theory by a self-interaction correction (SIC). A strictly variational formulation is given taking care of the necessary constraints. A manageable and transparent propagation scheme using two sets of wavefunctions is proposed and applied to laser excitation with subsequent ionization of a dimer molecule.

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J. Messud, P. M. Dinh, P. -G. Reinhard, E. Suraud. 2008-04-04. Time-dependent density-functional theory with self-interaction correction. https://doi.org/10.1103/physrevlett.101.096404

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