Imaginary time density functional calculation of ground states for second-row atoms using CWDVR approach

D. Naranchimeg; L. Khenmedekh; G. Munkhsaikhan; N. Tsogbadrakh

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arXiv · 1902.03581

Imaginary time density functional calculation of ground states for second-row atoms using CWDVR approach

D. Naranchimeg·L. Khenmedekh·G. Munkhsaikhan·N. Tsogbadrakh

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Abstract

We have developed the Coulomb wave function discrete variable representation (CWDVR) method to solve the imaginary time dependent Kohn - Sham equation on the many - electronic second row atoms. The imaginary time dependent Kohn - Sham equation is numerically solved using the CWDVR method. We have presented that the results of calculation for second row Li, Be, B, C, N, O and F atoms are in good agreement with other best available values using the Mathematica 7.0 programm.

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D. Naranchimeg, L. Khenmedekh, G. Munkhsaikhan, N. Tsogbadrakh. 2019-02-10. Imaginary time density functional calculation of ground states for second-row atoms using CWDVR approach. https://arxiv.org/abs/1902.03581

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