Multicomponent Density-Functional Theory for Electrons and Nuclei
- 2 April 2001
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 86 (14) , 2984-2987
- https://doi.org/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 molecular ion.
Keywords
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