Exchange-Correlation Functional Comparison of Electronic Energies in Atoms Using a Grid Basis  

作　　者：Anthony D. Ryan Andres Gama Frank Felerski William D. Parker Anthony D. Ryan;Andres Gama;Frank Felerski;William D. Parker(Department of Mathematics and Physics, University of Wisconsin-Parkside, Kenosha, WI, USA)

机构地区：[1]Department of Mathematics and Physics, University of Wisconsin-Parkside, Kenosha, WI, USA

出　　处：《Journal of Applied Mathematics and Physics》2022年第11期3392-3407,共16页应用数学与应用物理（英文）

摘　　要：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.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.

关 键 词：Density Functional Theory Hartree-Fock Theory Electronic Energies Exchange-Correlation Potential Exchange and Correlation Functional Ionization Energy 

分 类 号：O57[理学—粒子物理与原子核物理]