Gutzwiller密度泛函理论：一种形式推导及其在铁磁镍中的应用
Gutzwiller Density Functional Theory: a formal derivation and application to ferromagnetic nickel
摘要：
我们提出了一个详细的推导Gutzwiller密度泛函理论，涵盖了所有可能的情况下的对称性和Gutzwiller波函数。该方法用于铁磁镍的研究，我们计算基态性质（晶格常数，体积模量，自旋磁矩）和准粒子能带结构。我们的方法解决了镍的普通密度泛函计算的大多数缺点。然而，结果的质量在很大程度上取决于重复计算校正的特定选择。这对所有试图将密度泛函理论与基于Hubbard型局域相互作用的相关电子方法相结合的方法构成了一个严重的问题。
英文摘要：
We present a detailed derivation of the Gutzwiller Density Functional Theory that covers all conceivable cases of symmetries and Gutzwiller wave functions. The method is used in a study of ferromagnetic nickel where we calculate ground state properties (lattice constant, bulk modulus, spin magnetic moment) and the quasi-particle band structure. Our method resolves most shortcomings of an ordinary Density Functional calculation on nickel. However, the quality of the results strongly depends on the particular choice of the double-counting correction. This constitutes a serious problem for all methods that attempt to merge Density Functional Theory with correlated-electron approaches based on Hubbard-type local interactions.
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