Local density approximation combined with Gutzwiller method for correlated electron systems

ORAL

Abstract

We introduce in detail our newly developed \textit{ab initio} LDA+Gutzwiller (local density approximation plus Gutzwiller) method, in which the Gutzwiller variational approach is naturally incorporated with the density functional theory (DFT) through the ``Gutzwiller density functional theory (GDFT)'' (which is a generalization of original Kohn-Sham formalism). This method can be used for ground state determination of electron systems ranging from weakly correlated metal to strongly correlated insulators with long-range ordering. The method is fully variational, the charge-density self-consistency can be naturally achieved, and the quantities, such as total energy, linear response, can be accurately obtained similar to LDA-type calculations. We will present some applications on typical correlated systems including d-electron systems (iron, nickel, $Na_xCoO_2$ and so on) and f-electron systems (delta plutonium). The obtained results using LDA+Gutzwiller are in good agreement with existing experiments.

Authors

  • Xiaoyu Deng

    The Institute of Physics, Chinese Academy of Sciences P.O. Box 603, Beijing 100190, China

  • Lei Wang

    The Institute of Physics, Chinese Academy of Sciences P.O. Box 603, Beijing 100190, China

  • Xi Dai

    The Institute of Physics, Chinese Academy of Sciences P.O. Box 603, Beijing 100190, China, Institute of Physics, Chinese Academy of Sciences

  • Zhong Fang

    The Institute of Physics, Chinese Academy of Sciences P.O. Box 603, Beijing 100190, China, Institute of Physics, Chinese Academy of Sciences, Institute of Physics, The Chinese Academy of Sciences, Beijing 100190, P. R. China