Multicomponent Density-Functional Theory for Electrons and Nuclei

T. Kreibich and E. K. U. Gross
Phys. Rev. Lett. 86, 2984 – Published 2 April 2001
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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 H2+ molecular ion.

  • Received 20 November 2000

DOI:https://doi.org/10.1103/PhysRevLett.86.2984

©2001 American Physical Society

Authors & Affiliations

T. Kreibich and E. K. U. Gross

  • Institut für Theoretische Physik, Universität Würzburg, Am Hubland, D-97074 Würzburg, Germany

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Issue

Vol. 86, Iss. 14 — 2 April 2001

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