Including many-body screening into self-consistent calculations--tight-binding model studies with Gutzwiller approximation
POSTER
Abstract
We introduce a scheme to include many-body screening process explicitly into self-consistent equations for electronic structure calculations by employing Gutzwiller approximation. The method is illustrated by applying to a tight-binding model of the strongly correlated $\gamma$-Ce. The critical Coulomb repulsion $U_{ff}^{c}$ between the $4f$ electrons for electronic phase transition can be greatly raised over the usual screened value by including the main onsite many-body screening $5d$ channels. The method provides a promising way towards parameter-free \textit{ab initio} Gutzwiller density functional theory.
*Work at the Ames laboratory was supported by the U.S. Department of Energy, Office of Basic Energy Science, including a grant of computer time at the National Energy Research Supercomputing Center (NERSC) under Contract No. DE-AC02-07CH11358.