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<p>We have solved the time-independent Kohn–Sham equation for atoms with spherical symmetric potential using a numerical pseudospectral method in the local-density approximation. The total energy for the ground state of atoms computed is in full agreement with available accurate data obtained with numerical integration. Values of ionization potential and electron affinity for some closed- and open-shell atoms have been obtained and compared with those in the literature. Moreover, the radial density functions for several noble-gas atoms have been obtained and some of them have been compared with available Hartree–Fock data.</p>

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The Kohn–Sham equation for atoms via pseudospectral method

  • 期刊论文

  • 发表日期：

    2026年5月24日

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  • Tsogbayar Tsednee,
  • Banzragch Tsednee

摘要

We have solved the time-independent Kohn–Sham equation for atoms with spherical symmetric potential using a numerical pseudospectral method in the local-density approximation. The total energy for the ground state of atoms computed is in full agreement with available accurate data obtained with numerical integration. Values of ionization potential and electron affinity for some closed- and open-shell atoms have been obtained and compared with those in the literature. Moreover, the radial density functions for several noble-gas atoms have been obtained and some of them have been compared with available Hartree–Fock data.