在一维、二维和三维的挑战性系统中，将GNOF与FCI进行基准测试
Benchmarking GNOF against FCI in challenging systems in one, two and three dimensions
摘要：
这项工作的可靠性评估最近提出的[物理学评论快报。127，233001，2021]全球自然轨道功能（GNOF）在强电子相关制度的治疗。我们首先使用一个H10基准集的四个氢模型系统的不同维度和独特的电子结构：一个一维链，一个二维环，一个二维片，和一个三维密堆积金字塔。其次，我们研究了强关联莫特绝缘体的两种典型模型，即一维H50链和4 × 4 × 4三维H立方体。我们表明，GNOF没有杂交到其他电子结构的方法和自由的调谐参数成功地治疗弱和强相关性在一个更平衡的方式比之前的泛函。
英文摘要：
This work assess the reliability of the recently proposed [Phys. Rev. Lett. 127, 233001, 2021] global natural orbital functional (GNOF) in the treatment of the strong electron correlation regime. We first use an H10 benchmark set of four hydrogen model systems of different dimensionalities and distinctive electronic structures: a 1D chain, a 2D ring, a 2D sheet, and a 3D close-packed pyramid. Second, we study two paradigmatic models for strongly correlated Mott insulators, namely a 1D H50 chain and a 4x4x4 3D H cube. We show that GNOF without hybridization to other electronic structure methods and free of tuned parameters succeeds in treating weak and strong correlation in a more balanced way than the functionals that have preceded it.
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