1 research outputs found
LDA+Gutzwiller Method for Correlated Electron Systems
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, Fe, Ni and NiO, show dramatic improvement over LDA and LDA+U.Comment: 4 pages, 3 figures, 1 tabl