LDA + Gutzwiller method for correlated electron systemsXiaoYu Deng, Xi Dai and Zhong Fang
Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences Beijing 100080, China
received 21 April 2008; accepted in final form 9 June 2008; published August 2008
published online 17 July 2008
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.
71.15.-m - Methods of electronic structure calculations.
71.27.+a - Strongly correlated electron systems; heavy fermions.
71.15.Mb - Density functional theory, local density approximation, gradient and other corrections.
© EPLA 2008