LDA+Gutzwiller Method for Correlated Electron Systems

Abstract

Combining the density functional theory (DFT) and the Gutzwiller variational approach, a LDA+Gutzwiller method is developed to treat the correlated electron systems from {\it ab-initio}. All variational parameters are self-consistently determined from total energy minimization. The method is computationally cheaper, yet the quasi-particle spectrum is well described through kinetic energy renormalization. It can be applied equally to the systems from weakly correlated metals to strongly correlated insulators. The calculated results for SrVO${}_3$, Fe, Ni and NiO, show dramatic improvement over LDA and LDA+U.

4 pages, 3 figures, 1 table

References in corpus (3)

• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• Electron correlation and Fermi surface topology of Na${}_x$CoO${}_2$
• Ab initio electronic structure calculation of correlated systems: EMTO-DMFT approach

Cited by in corpus (2)

• Phase Diagram of Na${}_x$CoO${}_2$ Studied by Gutzwiller Density Functional Theory
• Extended Hubbard model with renormalized Wannier wave functions in the correlated state: beyond the parametrized models