Exchange-Correlation Functional Comparison of Electronic Energies in Atoms Using a Grid Basis ()
ABSTRACT
Calculation of total energies of the electronic ground states of atoms forms the basis for the frozen-core pseudopotentials used in atomistic calculations of much larger scale. Reference values for these energies provide a benchmark for the validation of new software to calculate such potentials. In addition, basic atomic-scale electronic properties such as the (first) ionization energy provide a simple check on the approximation used in the calculation method. We present a comparison of the total energies and ionization energies of atoms Z = 1 - 92 calculated in density functional theory with several levels of exchange-correlation functional and the Hartree-Fock method, comparing ionization energies to experiment. We also investigate the role of relativistic treatment on these energies.
Share and Cite:
Ryan, A. , Gama, A. , Felerski, F. and Parker, W. (2022) Exchange-Correlation Functional Comparison of Electronic Energies in Atoms Using a Grid Basis.
Journal of Applied Mathematics and Physics,
10, 3392-3407. doi:
10.4236/jamp.2022.1011225.
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