Multicomponent density-functional theory for electrons and nuclei.
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.
Kreibich
T
T
Institut für Theoretische Physik, Universität Würzburg, Am Hubland, D-97074 Würzburg, Germany.
Gross
E K
EK