Imaginary Time Density Functional Calculation of Ground States of Atoms Using CWDVR Approach

• 作者: Khenmedekh Lochin Munkhsaikhan Gonchigsuren Naranchimeg Davgiikhorol Sukh Ochir Tsogbadrakh Namsrai
• 来源期刊: 现代物理(英文)
• 学科: 数学
• 关键词: Density FUNCTIONAL Theory EFFECTIVE Potential Electronic ENERGIES KOHN-SHAM EQUATION
• 年，卷（期）: 2019,（9）
• 页码范围: 1134-1143
• 页数: 10页
• 分类号: O1

摘要

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.