Multicomponent density-functional theory for electrons and nuclei

Phys Rev Lett. 2001 Apr 2;86(14):2984-7. doi: 10.1103/PhysRevLett.86.2984.

Abstract

A multicomponent density-functional theory is developed for the combined system of electrons and nuclei. We construct approximate functionals for the electron-nuclear correlation energy and illustrate the theory by explicit calculations for the H+2 molecular ion.