Local density approximation combined with Gutzwiller method for correlated electron systems: Formalism and applications
文献类型：期刊论文
| 作者 | Deng, XY ; Wang, L ; Dai, X ; Fang, Z |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2009 |
| 卷号 | 79期号:7 |
| 关键词 | GROUND-STATE PROPERTIES WAVE-FUNCTIONS TRANSITION-METALS SPECTRAL-FUNCTION LATTICE FERMIONS MIXED-VALENCE BANDS FERROMAGNETISM DIMENSIONS CA1-XSRXVO3 |
| ISSN号 | 1098-0121 |
| 通讯作者 | Deng, XY: Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China. |
| 中文摘要 | We report in detail our ab initio local density approximation (LDA)+Gutzwiller method, in which the Gutzwiller variational approach is naturally incorporated with the density-functional theory through the "Gutzwiller density-functional theory" (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. We will show that its quality for ground state is as high as that by dynamic mean-field theory, and yet it is computationally much cheaper. In addition, the method is fully variational, the charge-density self-consistency can be naturally achieved, and the quantities, such as total energy and linear response, can be accurately obtained similarly as with LDA-type calculations. Applications on several typical systems are presented, and the characteristic aspects of this method are clarified. The obtained results using LDA+Gutzwiller are in better agreement with existing experiments, suggesting significant improvements over LDA or LDA+U. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-18 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/40924]  |
| 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 | Deng, XY,Wang, L,Dai, X,et al. Local density approximation combined with Gutzwiller method for correlated electron systems: Formalism and applications[J]. PHYSICAL REVIEW B,2009,79(7). |
| APA | Deng, XY,Wang, L,Dai, X,&Fang, Z.(2009).Local density approximation combined with Gutzwiller method for correlated electron systems: Formalism and applications.PHYSICAL REVIEW B,79(7). |
| MLA | Deng, XY,et al."Local density approximation combined with Gutzwiller method for correlated electron systems: Formalism and applications".PHYSICAL REVIEW B 79.7(2009). |
入库方式： OAI收割
来源：物理研究所
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