TITLE:
Exchange-Correlation Functional Comparison of Electronic Energies in Atoms Using a Grid Basis
AUTHORS:
Anthony D. Ryan, Andres Gama, Frank Felerski, William D. Parker
KEYWORDS:
Density Functional Theory, Hartree-Fock Theory, Electronic Energies, Exchange-Correlation Potential, Exchange and Correlation Functional, Ionization Energy
JOURNAL NAME:
Journal of Applied Mathematics and Physics,
Vol.10 No.11,
November
29,
2022
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.