LDA+Gutzwiller Method for Correlated Electron Systems

Details LDA+Gutzwiller Method for Correlated Electron Systems LDA+Gutzwiller Method for Correlated Electron Systems

2007-07-31

arxiv.org/abs/0707.4606v1

EPL, 83, 37008(2008)

Physics

Condensed Matter

Strongly Correlated Electrons

4 pages, 3 figures, 1 table

Scientific paper

10.1209/0295-5075/83/37008

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.

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