Born-Oppenheimer potential energy surfaces for Kohn-Sham models in the local density approximation

Abstract

We show that the Born-Oppenheimer potential energy surface in Kohn-Sham theory behaves like the corresponding one in Thomas-Fermi theory up to $o(R^{-7})$ for small nuclear separation $R$. We also prove that if a minimizing configuration exists, then the minimal distance of nuclei is larger than some constant which is independent of the nuclear charges.

26 pages. To appear in Annales Henri Poincaré

References in corpus (4)

• Improved Lieb-Oxford exchange-correlation inequality with gradient correction
• The Local Density Approximation in Density Functional Theory
• A new look at Thomas-Fermi Theory
• The maximal excess charge in reduced Hartree-Fock molecule