Total-energy method based on the exact muffin-tin orbitals theory

被引：556

作者：

Vitos, L ^{[1
]}

机构：

[1] Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden

来源：

PHYSICAL REVIEW B | 2001年 / 64卷 / 01期

关键词：

D O I：

10.1103/PhysRevB.64.014107

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

I present a total-energy method based on the exact muffin-tin orbitals (EMTO) theory and the full charge density (FCD) technique. The FCD-EMTO method combines the accuracy of the full-potential method and the efficiency of the muffin-tin potential method. The one-electron Kohn-Sham equations are solved exactly for the overlapping muffin-tin potential and from the self-consistent solutions the full charge density is constructed. The EMTO kinetic energy, combined with the Coulomb and exchange-correlation terms calculated from the total density, yields the FCD-EMTO total energy. The accuracy of the FCD-EMTO method is demonstrated through several test calculations.

引用

页数：11

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