title: Molecular binding energies from partition density functional theory.
abstract: Approximate molecular calculations via standard Kohn-Sham density functional theory are exactly reproduced by performing self-consistent calculations on isolated fragments via partition density functional theory [P. Elliott, K. Burke, M. H. Cohen, and A. Wasserman, Phys. Rev. A 82, 024501 (2010)]. We illustrate this with the binding curves of small diatomic molecules. We find that partition energies are in all cases qualitatively similar and numerically close to actual binding energies. We discuss qualitative features of the associated partition potentials.
authors.affiliation: Department of Physics, Purdue University, 525 Northwestern Avenue, West Lafayette, Indiana 47907, USA. jnafzig@purdue.edu
authors.forename: Jonathan
authors.initials: J
authors.lastname: Nafziger
authors.forename: Qin
authors.initials: Q
authors.lastname: Wu
authors.forename: Adam
authors.initials: A
authors.lastname: Wasserman