Author(s)

Anthony D. Ryan, Andres Gama, Frank Felerski, William D. Parker

Department of Mathematics and Physics, University of Wisconsin-Parkside, Kenosha, WI, USA.

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.

Density Functional Theory, Hartree-Fock Theory, Electronic Energies, Exchange-Correlation Potential, Exchange and Correlation Functional, Ionization Energy

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.