中国物理B ›› 2012, Vol. 21 ›› Issue (5): 57106-057106.doi: 10.1088/1674-1056/21/5/057106

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Implementation of LDA+DMFT with the pseudo-potential-plane-wave method

赵建洲1 2,庄嘉宁1,邓小宇1 3,毕延2,蔡灵仓2,方忠1,戴希1   

  1. 1. Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
    2. National key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China;
    3. Centre de Physicque Th閛rique, Ecole Polytechnique, CNRS, 91128 Palaiseau Cedex, France
  • 收稿日期:2011-12-26 修回日期:2012-04-27 出版日期:2012-04-01 发布日期:2012-04-01
  • 基金资助:
    Project supported by the National Basic Research Program of China (Grant No. 2011CBA00108), the National Natural Science Foundation of China (Grants Nos. 10876042 and 10874158), the Development Foundation of China Academy of Engineering Physics (Grants Nos. 2008A0101001 and 2010A0101001), and the Fund of the Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics (Grant No. 2011-056000-0833F).

Implementation of LDA+DMFT with the pseudo-potential-plane-wave method

Zhao Jian-Zhou(赵建洲)a)b), Zhuang Jia-Ning(庄嘉宁)a), Deng Xiao-Yu(邓小宇)a)c), Bi Yan(毕延) b), Cai Ling-Cang(蔡灵仓)b), Fang Zhong(方忠)a), and Dai Xi(戴希)a)†   

  1. a. Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
    b. National key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China;
    c. Centre de Physicque Théorique, Ecole Polytechnique, CNRS, 91128 Palaiseau Cedex, France
  • Received:2011-12-26 Revised:2012-04-27 Online:2012-04-01 Published:2012-04-01
  • Supported by:
    Project supported by the National Basic Research Program of China (Grant No. 2011CBA00108), the National Natural Science Foundation of China (Grants Nos. 10876042 and 10874158), the Development Foundation of China Academy of Engineering Physics (Grants Nos. 2008A0101001 and 2010A0101001), and the Fund of the Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics (Grant No. 2011-056000-0833F).

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摘要： We propose an efficient implementation of combining dynamical mean field theory (DMFT) with electronic structural calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in the LDA part, which enables it to be applied to large systems. The full loop self consistency of the charge density has been reached in our implementation, which allows us to compute the total energy related properties. The procedure of LDA+DMFT is introduced in detail with a complete flow chart. We have also applied our code to study the electronic structure of several typical strong correlated materials, including cerium, americium and NiO. Our results fit quite well with both the experimental data and previous studies.

关键词: LDA+DMFT, strong correlated electrons

Abstract: We propose an efficient implementation of combining dynamical mean field theory (DMFT) with electronic structural calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in the LDA part, which enables it to be applied to large systems. The full loop self consistency of the charge density has been reached in our implementation, which allows us to compute the total energy related properties. The procedure of LDA+DMFT is introduced in detail with a complete flow chart. We have also applied our code to study the electronic structure of several typical strong correlated materials, including cerium, americium and NiO. Our results fit quite well with both the experimental data and previous studies.

Key words: LDA+DMFT, strong correlated electrons

中图分类号:  (Strongly correlated electron systems; heavy fermions)

  • 71.27.+a
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.15.Nc (Total energy and cohesive energy calculations) 71.20.-b (Electron density of states and band structure of crystalline solids)