Total energy equation leading to exchange-correlation functional  

作　　者：LIU Feng WANG TzuChiang 

机构地区：[1]State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences

出　　处：《Science China(Physics,Mechanics & Astronomy)》2015年第5期93-98,共6页中国科学：物理学、力学、天文学（英文版）

基　　金：supported by the National High Technology Research and Development Program of China(Grants Nos.2014CB920903 and 2011CBA00100);the National Natural Science Foundation of China(Grant Nos.11021262,107212303,10372107,11174337 and 11225418);the National Basic Research Program of China(Grants No.2012CB937500);the Specialized Research Fund for the Doctoral Program of Higher Education of China(Grants No.20121101110046)

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 exchangecorrelation 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 accotmt 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.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 exchangecorrelation 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 

分 类 号：O469[理学—凝聚态物理]