A rigorous extension of the Kohn-Sham equation for strongly correlated electron systems
A rigorous extension of the Kohn-Sham equation for strongly correlated electron systems
复制标题
强相关电子系统 Kohn-Sham 方程的严格扩展
DOI：
10.1143/jpsj.70.2038
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发表时间：
2001
影响因子：
1.7
通讯作者：
K. Kusakabe
中科院分区：
文献类型：
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作者：
K. Kusakabe
通过引入一组代表多体系统的辅助方程，我们导出了密度泛函理论中Kohn-Sham格式的一个推广。这些方程由确定单粒子轨道的Kohn-Sham型方程和有效多体问题的本征值方程组成。利用类似于Kohn-Sham技术的变分方法来推导有效相互作用以及有效势，而无需人工替换Hubbard型相互作用和能量泛函中的平均场校正。第二个方程是由一个有效的多体哈密顿与两体相互作用和平均场项。根据Hadjisavvas-Theophilou公式给出了扩展Kohn-Sham方程的严格公式。我们的公式可以解释为一种方式来定义模型的强关联电子系统，例如哈伯德模型。
By introducing a set of auxiliary equations representing a many-body system, we have derived an extension of the Kohn-Sham scheme for the density functional theory. These equations consist of a Kohn-Sham-type equation determining single-particle orbitals and an eigen-value equation for an effective many-body problem. A variational method similar to the Kohn-Sham technique was utilized to derive effective interactions as well as effective potentials without artificial substitution of a Hubbard-type interaction and a mean-field correction in the energy functional. The second equation is described by an effective many-body Hamiltonian with both 2-body interactions and mean-field terms. Rigorous formulation of the extended Kohn-Sham equation is also given in accordance with the Hadjisavvas-Theophilou formulation. Our formulation can be interpreted as a way to define models of the strongly correlated electron systems, e.g. the Hubbard model.