Multicomponent DensityFunctional Theory for Electrons and Nuclei
Abstract
A multicomponent densityfunctional theory is developed for the combined system of electrons and nuclei. We construct approximate functionals for the electronnuclear correlation energy and illustrate the theory by explicit calculations for the H^{+}_{2} molecular ion.
 Publication:

Physical Review Letters
 Pub Date:
 April 2001
 DOI:
 10.1103/PhysRevLett.86.2984
 Bibcode:
 2001PhRvL..86.2984K