Including many-body screening into self-consistent calculations: Tight-binding model studies with the Gutzwiller approximation

TitleIncluding many-body screening into self-consistent calculations: Tight-binding model studies with the Gutzwiller approximation
Publication TypeJournal Article
Year of Publication2011
AuthorsYao YX, Wang CZ, Ho KM
Journal TitlePhysical Review B
Volume83
Pages245139
Date Published06
Type of ArticleArticle
ISBN Number1098-0121
Accession NumberWOS:000292254000001
Keywordselectronic-structure, mean-field, ni, random-phase-approximation, spectra, strongly correlated systems, theory, transition
Abstract

We introduce a scheme to include many-body screening processes explicitly into a set of self-consistent equations for electronic-structure calculations using the Gutzwiller approximation. The method is illustrated by the application to a tight-binding model describing the strongly correlated gamma-Ce system. With the inclusion of the 5d electrons into the local Gutzwiller projection subspace, the correct input Coulomb repulsion U(ff) between the 4f electrons for gamma-Ce in the calculations can be pushed far beyond the usual screened value U(ff)(scr) and close to the bare atomic value U(bare)(ff). This indicates that the d-f many-body screening is the dominant contribution to the screening of Uff in this system. The method provides a promising way toward the ab initio Gutzwiller density functional theory.

DOI10.1103/PhysRevB.83.245139
Alternate JournalPhys. Rev. B