Total energy equation leading to exchange-correlation functional

doi:10.1007/s11433-014-5639-2

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	Total energy equation leading to exchange-correlation functional
其他题名	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.
发表期刊	Science China-Physics Mechanics & Astronomy
	2015-05
卷号	58 期号:5 页码:54601
ISSN	1674-7348
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.
关键词	Density-functional Theory Exchange-correlation Functional Bulk Modulus Band Structure Aluminum Silicon
DOI	10.1007/s11433-014-5639-2
URL	查看原文
收录类别	SCI ; EI ; CSCD
语种	英语
WOS记录号	WOS:000352743300014
关键词[WOS]	GENERALIZED GRADIENT APPROXIMATION ; INHOMOGENEOUS ELECTRON-GAS ; DENSITY FUNCTIONALS ; CORRELATION HOLE ; HARTREE-FOCK ; THERMOCHEMISTRY ; MOLECULES ; SOLIDS ; LADDER ; ATOMS
WOS研究方向	Physics
WOS类目	Physics, Multidisciplinary
项目资助者	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]
课题组名称	LNM固体物理力学
论文分区	二类/Q3
引用统计
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/49985
专题	非线性力学国家重点实验室
通讯作者	Wang, TC (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China.
推荐引用方式 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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