| Density-functional formula for strongly correlated systems |
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| 引用本文： | WANG Huaiyu1*,HAN Rushan2 and CHEN Nanxian1(1. Department of Physics,Tsinghua University,Beijing 100084,China, 2. Department of Physics,Peking University,Beijing 100871,China). Density-functional formula for strongly correlated systems[J]. 自然科学进展(英文版), 2005, 15(5). DOI: 10.1080/10020070512331342290 |
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| 作者姓名： | WANG Huaiyu1* HAN Rushan2 and CHEN Nanxian1(1. Department of Physics Tsinghua University Beijing 100084 China 2. Department of Physics Peking University Beijing 100871 China) |
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| 作者单位： | 1. Department of Physics，Tsinghua University，Beijing 100084，China; 2. Department of Physics，Peking University，Beijing 100871，China |
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| 基金项目： | 国家重点基础研究发展计划(973计划) |
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| 摘 要： | Up to now, computation method dealing withthe many electron systems has been based on single particle approximation. That is to say, the wavefunctions of a system are composed of single particlewave functions (SPWF’s), and all the physical prop erties are determined by the SPWF’s. There havebeen two sophisticate techniques to solve the SPWF’s.One is the well known Hartree Fock self consistent e quations (HFSCE). The other is the Kohn Sham e quations of density funct…
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Density-functional formula for strongly correlated systems |
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| WANG Huaiyu,HAN Rushan,CHEN Nanxian. Density-functional formula for strongly correlated systems[J]. Progress in Natural Science, 2005, 15(5). DOI: 10.1080/10020070512331342290 |
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| Authors: | WANG Huaiyu HAN Rushan CHEN Nanxian |
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| Abstract: | 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. |
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| Keywords: | density-functional theory strongly correlated systems doubly-occupied orbital two-particie wave function self-consistent equations |
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