Analysis of multi-configuration Kohn-Sham methods

Details Analysis of multi-configuration Kohn-Sham methods Analysis of multi-configuration Kohn-Sham methods

2008-12-05

arxiv.org/abs/0812.1207v1

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

We consider the extension of the standard single-determinant Kohn-Sham method to the case of a multiconfiguration trial wavefunction. By applying the rigorous Kohn-Sham method to this case, we construct the proper interacting and non-interacting energy functionals. Following the Hohenberg-Kohn theorem for both energy functionals, we derive the corre-sponding multiconfiguration Kohn-Sham equations. At the end of the analysis we show that, at the ground state, the multiconfiguration wavefunction must collapse into a single-determinant wavefunction, equal to the regular KS wavefunction. We also discuss the non-collapse of the wavefunction in other multiconfiguration density functional theory methods where the auxiliary system is partially interacting.

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