LDA+Gutzwiller Method for Correlated Electron Systems

TL;DR

The paper introduces an LDA+Gutzwiller method combining DFT and Gutzwiller approaches to accurately model correlated electron systems, offering computational efficiency and improved results over traditional methods.

Contribution

It develops a self-consistent LDA+Gutzwiller framework that effectively describes a wide range of correlated materials from metals to insulators.

Findings

Accurately describes quasi-particle spectra with kinetic energy renormalization.

Shows significant improvement over LDA and LDA+U in test materials.

Applicable to both weakly and strongly correlated 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.