Total energy equation leading to exchange-correlation functional
文献类型：期刊论文
| 作者 | Liu F(刘峰) ; Wang ZQ(王自强)
|
| 刊名 | Science China-Physics Mechanics & Astronomy
 |
| 出版日期 | 2015-05 |
| 卷号 | 58期号:5页码:54601 |
| 通讯作者邮箱 | tcwang@imech.ac.cn |
| 关键词 | Density-functional theory exchange-correlation functional bulk modulus band structure aluminum silicon |
| ISSN号 | 1674-7348 |
| 其他题名 | SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY |
| 产权排序 | [Liu Feng; Wang TzuChiang] Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China |
| 通讯作者 | Wang, TC (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China. |
| 中文摘要 | By solving the total energy equation, we obtain the formula of exchange-correlation functional for the first time. This functional is usually determined by fitting experimental data or the numerical results of models. In the uniform electron gas limit, our exchange-correlation functional can exactly reproduce the results of Perdew-Zunger parameterization from the jellium model. By making use of a particular solution, our exchange-correlation functional could take into account the case of non-uniform electron density, and its validity can be confirmed through comparisons of the band structure, equilibrium lattice constant, and bulk modulus of aluminum and silicon. The absence of mechanical prescriptions for the systematic improvement of exchange-correlation functional hinders further development of density-functional theory (DFT), and the formula of exchange-correlation functional given in this study might provide a new perspective to help DFT out of this awkward situation. |
| 分类号 | 二类/Q3 |
| 类目[WOS] | Physics, Multidisciplinary |
| 研究领域[WOS] | Physics |
| 关键词[WOS] | GENERALIZED GRADIENT APPROXIMATION ; INHOMOGENEOUS ELECTRON-GAS ; DENSITY FUNCTIONALS ; CORRELATION HOLE ; HARTREE-FOCK ; THERMOCHEMISTRY ; MOLECULES ; SOLIDS ; LADDER ; ATOMS |
| 收录类别 | SCI ; EI ; CSCD |
| 原文出处 | http://dx.doi.org/10.1007/s11433-014-5639-2 |
| 语种 | 英语 |
| WOS记录号 | WOS:000352743300014 |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/49985]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 推荐引用方式 GB/T 7714 | Liu F,Wang ZQ. Total energy equation leading to exchange-correlation functional[J]. Science China-Physics Mechanics & Astronomy,2015,58(5):54601. |
| APA | Liu F,&Wang ZQ.(2015).Total energy equation leading to exchange-correlation functional.Science China-Physics Mechanics & Astronomy,58(5),54601. |
| MLA | Liu F,et al."Total energy equation leading to exchange-correlation functional".Science China-Physics Mechanics & Astronomy 58.5(2015):54601. |
入库方式： OAI收割
来源：力学研究所
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