%0 Journal Article
%J Physical Review B
%D 2011
%T Including many-body screening into self-consistent calculations: Tight-binding model studies with the Gutzwiller approximation
%A Yao, Y. X.
%A Wang, C. Z.
%A Ho, K. M.
%K electronic-structure
%K mean-field
%K ni
%K random-phase-approximation
%K spectra
%K strongly correlated systems
%K theory
%K transition
%M WOS:000292254000001
%P 245139
%R 10.1103/PhysRevB.83.245139
%V 83
%X 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.
%Z Yao, Y. X. Wang, C. Z. Ho, K. M.US Department of Energy, Office of Basic Energy Science, Division of Materials Science and Engineering[DE-AC02-07CH11358]We are grateful to J. Schmalian for useful discussions. Work at the Ames Laboratory was supported by the US Department of Energy, Office of Basic Energy Science, Division of Materials Science and Engineering including a grant of computer time at the National Energy Research Supercomputing Center (NERSC) at the Lawrence Berkeley National Laboratory under Contract No. DE-AC02-07CH11358.32Amer physical socCollege pk785tv
%8 06
%9 Article
%@ 1098-0121