Multicomponent Density-Functional Theory for Electrons and Nuclei
Thomas Kreibich, Robert van Leeuwen, E. K. U. Gross
Abstract
We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which our theory is formulated are the nuclear N-body density and the electron density expressed in coordinates referring to the nuclear framework. For these two densities coupled Kohn-Sham equations are derived and the electron-nuclear correlation functional is analyzed in detail. The formalism is tested on the hydrogen molecule H2 and its positive ion H2+ using several approximations for the electron-nuclear correlation functional.
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