Including many-body screening into self-consistent calculations: Tight-binding model studies with the Gutzwiller approximation
| Title | Including many-body screening into self-consistent calculations: Tight-binding model studies with the Gutzwiller approximation |
| Publication Type | Journal Article |
| Year of Publication | 2011 |
| Authors | Yao YX, Wang CZ, Ho KM |
| Journal Title | Physical Review B |
| Volume | 83 |
| Pages | 245139 |
| Date Published | 06 |
| Type of Article | Article |
| ISBN Number | 1098-0121 |
| Accession Number | WOS:000292254000001 |
| Keywords | electronic-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. |
| DOI | 10.1103/PhysRevB.83.245139 |
| Alternate Journal | Phys. Rev. B |
