Adaptation of the projector-augmented-wave formalism to the treatment of orbital-dependent exchange-correlation functionals

Article

关键词: ELECTRONIC-STRUCTURE CALCULATIONS;    HARTREE-FOCK;    KOHN-SHAM;    DENSITY FUNCTIONALS;    PAW CODE;    PSEUDOPOTENTIALS;    ACCURATE;    SOLIDS;    ENERGY;    IMPLEMENTATION;   

DOI  :  10.1103/PhysRevB.84.155113

来源: SCIE

【 摘 要 】

This paper presents the formulation and numerical implementation of a self-consistent treatment of orbital-dependent exchange-correlation functionals within the projector-augmented-wave method of Blochl [Phys. Rev. B 50, 17953 (1994)] for electronic structure calculations. The methodology is illustrated with binding energy curves for C in the diamond structure and LiF in the rock salt structure, by comparing results from the Hartree-Fock (HF) formalism and the optimized effective potential formalism in the so-called KLI approximation [Krieger, Li, and Iafrate, Phys. Rev. A 45, 101 (1992)] with those of the local density approximation. While the work here uses pure Fock exchange only, the formalism can be extended to treat orbital-dependent functionals more generally.

【 授权许可】

Free