| Total energy equation leading to exchange-correlation functional | |
| Alternative Title | SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY |
Liu F(刘峰) ; Wang ZQ(王自强); Wang, TC (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China.
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| Source Publication | Science China-Physics Mechanics & Astronomy
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| 2015-05 | |
| Volume | 58Issue:5Pages:54601 |
| ISSN | 1674-7348 |
| Abstract | 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. |
| Keyword | Density-functional Theory Exchange-correlation Functional Bulk Modulus Band Structure Aluminum Silicon |
| DOI | 10.1007/s11433-014-5639-2 |
| URL | 查看原文 |
| Indexed By | SCI ; EI ; CSCD |
| Language | 英语 |
| WOS ID | WOS:000352743300014 |
| WOS Keyword | GENERALIZED GRADIENT APPROXIMATION ; INHOMOGENEOUS ELECTRON-GAS ; DENSITY FUNCTIONALS ; CORRELATION HOLE ; HARTREE-FOCK ; THERMOCHEMISTRY ; MOLECULES ; SOLIDS ; LADDER ; ATOMS |
| WOS Research Area | Physics |
| WOS Subject | Physics, Multidisciplinary |
| Funding Organization | National High Technology Research and Development Program of China [2014CB920903, 2011CBA00100] ; National Natural Science Foundation of China [11021262, 107212303, 10372107, 11174337, 11225418] ; National Basic Research Program of China [2012CB937500] ; Specialized Research Fund for the Doctoral Program of Higher Education of China [20121101110046] |
| Department | LNM固体物理力学 |
| Classification | 二类/Q3 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/49985 |
| Collection | 非线性力学国家重点实验室 |
| Corresponding Author | Wang, TC (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China. |
| Recommended Citation GB/T 7714 | Liu F,Wang ZQ,Wang, TC . Total energy equation leading to exchange-correlation functional[J]. Science China-Physics Mechanics & Astronomy,2015,58,5,:54601. |
| APA | Liu F,Wang ZQ,&Wang, TC .(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. |
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| Total_energy_equatio（413KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Download | |
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