Author(s)

Naranchimeg Davgiikhorol¹, Munkhsaikhan Gonchigsuren^1*, Khenmedekh Lochin¹, Sukh Ochir¹, Tsogbadrakh Namsrai²

¹Department of Physics, School of Applied Sciences, Mongolian University of Science and Technology, Ulaanbaatar, Mongolia.
²Department of Physics, School of Arts and Sciences, National University of Mongolia, Ulaanbaatar, Mongolia.

The self-consistent Kohn-Sham equations for many-electron atoms are solved using the Coulomb wave function Discrete Variable Method (CWDVR). Wigner type functional is used to incorporate correlation functional. The discrete variable method is used for the uniform and optimal spatial grid discretization and solution of the Kohn-Sham equation. The equation is numerically solved using the CWDVR method. First time we have reported the solution of the Kohn-Sham equation on the ground state problem for the many-electronic atoms by the CWDVR method. Our results suggest CWDVR approach shown to be an efficient and precise solution of ground-state energies of atoms. We illustrate that the calculated electronic energies for He, Li, Be, B, C, N and O atoms are in good agreement with other best available values.

Density Functional Theory, Effective Potential, Electronic Energies, Kohn-Sham Equation

Davgiikhorol, N. , Gonchigsuren, M. , Lochin, K. , Ochir, S. and Namsrai, T. (2019) Imaginary Time Density Functional Calculation of Ground States of Atoms Using CWDVR Approach. Journal of Modern Physics, 10, 1134-1143. doi: 10.4236/jmp.2019.109073.