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

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	Implementation of LDA plus DMFT with the pseudo-potential-plane-wave method
	Zhao, JZ ; Zhuang, JN ; Deng, XY ; Bi, Y ; Cai, LC ; Fang, Z ; Dai, X
刊名	CHINESE PHYSICS B
	2012
卷号	21 期号:5
关键词	MEAN-FIELD THEORY ELECTRONIC-STRUCTURE CORRELATED SYSTEMS 5F ELECTRONS PSEUDOPOTENTIALS 1ST-PRINCIPLES AMERICIUM CE
ISSN号	1674-1056
通讯作者	Dai, X: Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China.
中文摘要	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.
收录类别	SCI
资助信息	National Basic Research Program of China [2011CBA00108]; National Natural Science Foundation of China [10876042, 10874158]; Development Foundation of China Academy of Engineering Physics [2008A0101001, 2010A0101001]; Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics [2011-056000-0833F]
语种	英语
公开日期	2013-09-17
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/39641]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Zhao, JZ,Zhuang, JN,Deng, XY,et al. Implementation of LDA plus DMFT with the pseudo-potential-plane-wave method[J]. CHINESE PHYSICS B,2012,21(5).
APA	Zhao, JZ.,Zhuang, JN.,Deng, XY.,Bi, Y.,Cai, LC.,...&Dai, X.(2012).Implementation of LDA plus DMFT with the pseudo-potential-plane-wave method.CHINESE PHYSICS B,21(5).
MLA	Zhao, JZ,et al."Implementation of LDA plus DMFT with the pseudo-potential-plane-wave method".CHINESE PHYSICS B 21.5(2012).