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.
All Science Journal Classification (ASJC) codes
- Statistical and Nonlinear Physics
- Nuclear and High Energy Physics
- Mathematical Physics