Study of the muffin-tin approximation in the multiple-scattering method

✍ Scribed by Luiz G. Ferreira; Adalberto Fazzio; Huberto Closs; Luiz M. Brescansin

• Publisher: John Wiley and Sons
• Year: 1979
• Tongue: English
• Weight: 415 KB
• Volume: 16
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560160508

✦ Synopsis

Abstract

We consider the effects of a non‐muffin‐tin charge density in the multiple‐scattering method. The study is carried out by means of a parametrized electronic density, which is used in a variational expression for the energy of the molecular system. We show that, at least in two situations, the parametrized density reproduces the true density very well. In a numerical study of the electronic configuration of the CH~4~ molecule, we show that the non‐muffin‐tin density may shift the one‐electron energies by as much as 1 eV and the total energy by as much as 1 Ry.