Instytut Podstawowych Problemów Techniki

Streszczenie:

Two different basis set methods are used to calculate atomic energy within Hartree–Fock theory. The first is a local basis set approach using high-order real-space finite elements and the second is a global basis set approach using modified Slater-type orbitals. These two approaches are applied to the confined helium atom and are compared by calculating one- and two-electron contributions to the total energy. As a measure of the quality of the electron density, the cusp condition is analyzed.

Słowa kluczowe:

Hartree–Fock method, Confined atom model, Galerkin finite element method, Modified Slater-type orbitals

Afiliacje autorów: