轨道密度相关泛函中的屏蔽
Screening in orbital-density-dependent functionals
摘要：
包含屏蔽效应的电子结构泛函，如哈伯德泛函或库普曼泛函，需要描述系统对轨道或流形上电子的分数添加或移除的响应。在这里，我们提出了一个一般的方法，将筛选的基础上线性响应理论，我们将其应用到的情况下，轨道的轨道屏蔽Koopmans的泛函。我们说明了这样的推广的重要性，当处理具有挑战性的系统包含轨道具有非常不同的化学性质，也突出了简单的依赖性的筛选的本地化的轨道。我们选择了一组46过渡金属配合物的实验数据和准确的多体微扰理论计算。与实验相比，电离势的结果显示出非常好的性能，平均绝对误差为$~0.2$ eV，可与最准确的多体微扰理论方法相媲美。这些结果重申了Koopmans的顺应泛函的作用，作为简单而准确的准粒子近似的确切的谱功能，绕过图解展开，只依赖于物理的局部密度或广义梯度近似。
英文摘要：
Electronic-structure functionals that include screening effects, such as Hubbard or Koopmans' functionals, require to describe the response of a system to the fractional addition or removal of an electron from an orbital or a manifold. Here, we present a general method to incorporate screening based on linear-response theory, and we apply it to the case of the orbital-by-orbital screening of Koopmans' functionals. We illustrate the importance of such generalization when dealing with challenging systems containing orbitals with very different chemical character, also highlighting the simple dependence of the screening on the localization of the orbitals. We choose a set of 46 transition-metal complexes for which experimental data and accurate many-body perturbation theory calculations are available. When compared to experiment, results for ionization potentials show a very good performance with a mean absolute error of $~0.2$ eV, comparable to the most accurate many-body perturbation theory approaches. These results reiterate the role of Koopmans' compliant functionals as simple and accurate quasiparticle approximations to the exact spectral functional, bypassing diagrammatic expansions and relying only on the physics of the local density or generalized-gradient approximation.
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