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首页> 外文期刊>Physical review >Local Density Approximation Combined With Gutzwiller Method For Correlated Electronsystems: Formalism And Applications
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Local Density Approximation Combined With Gutzwiller Method For Correlated Electronsystems: Formalism And Applications

机译：相关电子系统的局部密度近似与古兹维勒方法相结合：形式主义及其应用

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摘要

We report in detail our ab initio local density approximation (LDA) +Gutzwiller method, in which the Gutzwiller variational approach is naturally incorporated with the density-functional theory through the "Gutzwiller density-functional theory" (which is a generalization of original Kohn-Sham formalism). This method can be used for ground-state determination of electron systems ranging from weakly correlated metal to strongly correlated insulators with long-range ordering. We will show that its quality for ground state is as high as that by dynamic mean-field theory, and yet it is computationally much cheaper. In addition, the method is fully variational, the charge-density self-consistency can be naturally achieved, and the quantities, such as total energy and linear response, can be accurately obtained similarly as with LDA-type calculations. Applications on several typical systems are presented, and the characteristic aspects of this method are clarified. The obtained results using LDA+Gutzwiller are in better agreement with existing experiments, suggesting significant improvements over LDA or LDA+U.
机译：我们将详细报告我们的从头算局部密度近似（LDA）+ Gutzwiller方法，其中，通过“ Gutzwiller密度函数理论”（这是原始Kohn-的概括），将Gutzwiller变分方法自然地与密度函数理论结合在一起。假的形式主义）。此方法可用于确定电子系统的基态，该系统的范围从弱关联的金属到具有长程有序的强关联的绝缘体。我们将证明其基态的质量与动态均场理论的质量一样高，但在计算上却便宜得多。此外，该方法是完全可变的，可以自然地实现电荷密度的自洽，并且类似于LDA类型的计算，可以准确地获得诸如总能量和线性响应之类的数量。介绍了在几种典型系统上的应用，并阐明了该方法的特征。使用LDA + Gutzwiller获得的结果与现有实验更好地吻合，表明相对于LDA或LDA + U有了显着改进。

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