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 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 SrVO3, Fe, Ni and NaxCoO2, show dramatic improvement over LDA and LDA+U.
 
 
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