Multicomponent density-functional theory for electrons and nuclei

Thomas Kreibich*, Robert Van Leeuwen, E. K.U. Gross

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

74 Scopus citations


We present a general multicomponent 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.

Original languageAmerican English
Article number022501
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Issue number2
StatePublished - 1 Aug 2008
Externally publishedYes


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