Density-functional formula for strongly correlated systems

Density functional method is applied for strongly correlated systems. Based on the assumption that the systems are composed of electrons in singly-occupied orbitals and those in doubly-occupied orbitals, a set of self-consistent equations are obtained by standard variation procedure. The equations consist of two parts. One part is to solve the wave functions of the electrons in singly-occupied orbitals and the other is to solve the wave functions of the electrons in doubly-occupied orbitals. The physical meanings of the terms appearing in the equations are discussed.

作 者： WANG Huaiyu HAN Rushan CHEN Nanxian   作者單位： WANG Huaiyu,CHEN Nanxian(Department of Physics, Tsinghua University, Beijing 100084, China)

HAN Rushan(Department of Physics, Peking University, Beijing 100871, China) 

刊 名： 自然科學進展（英文版）  SCI 英文刊名： PROGRESS IN NATURAL SCIENCE  年，卷(期)： 2005 15(5)  分類號： N94  關鍵詞： density-functional theory   strongly correlated systems   doubly-occupied orbital   two-particie wave function   self-consistent equations  

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