Implementation of LDA plus DMFT with the pseudo-potential-plane-wave method
文献类型：期刊论文
| 作者 | Zhao, JZ ; Zhuang, JN ; Deng, XY ; Bi, Y ; Cai, LC ; Fang, Z ; Dai, X |
| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 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 |
| 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). |
入库方式： OAI收割
来源：物理研究所
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