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Total energy equation leading to exchange-correlation functional
Alternative TitleSCIENCE 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.
Source PublicationScience China-Physics Mechanics & Astronomy
2015-05
Volume58Issue:5Pages:54601
ISSN1674-7348
AbstractBy 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.
KeywordDensity-functional Theory Exchange-correlation Functional Bulk Modulus Band Structure Aluminum Silicon
DOI10.1007/s11433-014-5639-2
URL查看原文
Indexed BySCI ; EI ; CSCD
Language英语
WOS IDWOS:000352743300014
WOS KeywordGENERALIZED GRADIENT APPROXIMATION ; INHOMOGENEOUS ELECTRON-GAS ; DENSITY FUNCTIONALS ; CORRELATION HOLE ; HARTREE-FOCK ; THERMOCHEMISTRY ; MOLECULES ; SOLIDS ; LADDER ; ATOMS
WOS Research AreaPhysics
WOS SubjectPhysics, Multidisciplinary
Funding OrganizationNational 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]
DepartmentLNM固体物理力学
Classification二类/Q3
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Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/49985
Collection非线性力学国家重点实验室
Corresponding AuthorWang, 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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