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

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...

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Published inChinese physics B Vol. 21; no. 5; pp. 519 - 531
Main Author 赵建洲 庄嘉宁 邓小宇 毕延 蔡灵仓 方忠 戴希
Format Journal Article
LanguageEnglish
Published 01.05.2012
Subjects
Approximation
Cerium
Charge density
Consistency
Density
Dynamical systems
Electronics
Flow charts
LDA
Mathematical analysis
大型系统
局域密度近似
平均场理论
电子结构
电荷密度
结构计算
赝势平面波方法
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ISSN1674-1056
2058-3834
1741-4199
DOI10.1088/1674-1056/21/5/057106

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Summary: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.
Bibliography: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.
LDA＋DMFT, strong correlated electrons
Zhao Jian-Zhou ,Zhuang Jia-Ning ,Deng Xiao-Yu ,Bi Yan ,Cai Ling-Cang ,Fang Zhong ,and Dai Xi 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 Th＇eorique,Ecole Polytechnique,CNRS,91128 Palaiseau Cedex,France
11-5639/O4
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ISSN:1674-1056
2058-3834
1741-4199
DOI:10.1088/1674-1056/21/5/057106