LDA + Gutzwiller method for correlated electron systems

Abstract

We develop an ab initio density functional theory incorporating with Gutzwiller variational approach, which is equally applicable to the ground state of systems ranging from weakly correlated metals to strongly correlated insulators with long-range ordering. We have applied this theory to calculate the electronic structures of three different systems: non-magnetic metal SrVO3, ferromagnetic metals Fe and Ni, and antiferromagnetic insulator NiO. Ground-state properties are all obtained in good agreement with experiments within the same approach. © 2008 Europhysics Letters Association.