A Numerical Method for Solving the Time Dependent Hartree-Fock Equations of the Helium Atom

Dagviikhorol Naranchimeg; Ochir Sukh; Gonchigsuren Munkhsaikhan; Namsrai Tsogbadrakh

doi:10.4028/p-Siekx9

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HomeDefect and Diffusion ForumDefect and Diffusion Forum Vol. 436A Numerical Method for Solving the Time Dependent...

A Numerical Method for Solving the Time Dependent Hartree-Fock Equations of the Helium Atom

Abstract:

This paper presents an efficient and accurate method for solving the time-dependent Hartree-Fock equations for the helium atom in the ground and single excited states. The radial coordinate is discretized by the discrete variable representation (DVR), which is constructed from Coulomb wave functions. To solve the equation, the spectral method with Coloumb wave functions is used as a basis. We illustrate that the calculated electronic energies for the helium atom are in good agreement with the best available experimental values. The CWDVR method proves to be more economical and efficient as it uses the optimal few numbers of grid points compared to other numerical calculations.

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Defect and Diffusion Forum (Volume 436)

Pages:

139-145

DOI:

https://doi.org/10.4028/p-Siekx9

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Online since:

September 2024

Authors:

Dagviikhorol Naranchimeg, Ochir Sukh, Gonchigsuren Munkhsaikhan*, Namsrai Tsogbadrakh

Keywords:

Atomic Structure, Exchange Potential, Hartree-Fock Equations, Self-Consistent Field

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