Calculation of the energy levels and wave functions of atoms by Hartree-Fock method with local exchange

Alexander V. Nyavro; Mikhail A. Buldakov; Victor N. Cherepanov; Anastasiya S. Masyagina

doi:10.1117/12.722536

1 November 2006 Calculation of the energy levels and wave functions of atoms by Hartree-Fock method with local exchange

Alexander V. Nyavro, Mikhail A. Buldakov, Victor N. Cherepanov, Anastasiya S. Masyagina

Proceedings Volume 6522, Thirteenth Joint International Symposium on Atmospheric and Ocean Optics/ Atmospheric Physics; 652203 (2006) https://doi.org/10.1117/12.722536
Event: Thirteenth Joint International Symposium on Atmospheric and Ocean Optics/ Atmospheric Physics, 2006, Tomsk, Russian Federation

Abstract

The energy levels and wave functions of ground electronic configurations of 104 atoms of the Periodic table were calculated using the Hartree-Fock method with the local approximations of exchange potential. Influence of six exchange-correlation potentials on the formation of electronic states was investigated to optimize a zero approach choice. The results allowed constructing a base of atomic spectral data of the energy levels, wave functions, electron densities and quadrupole moments of atoms. Calculation results for the atoms of second period (Li - Ne) and the first transition row (Sc - Zn) of Periodic table are given.

Citation Download Citation

Alexander V. Nyavro, Mikhail A. Buldakov, Victor N. Cherepanov, and Anastasiya S. Masyagina "Calculation of the energy levels and wave functions of atoms by Hartree-Fock method with local exchange", Proc. SPIE 6522, Thirteenth Joint International Symposium on Atmospheric and Ocean Optics/ Atmospheric Physics, 652203 (1 November 2006); https://doi.org/10.1117/12.722536

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