论文标题
在一个，两个和三个维度的具有挑战性的系统中对FCI进行基准测试。
Benchmarking GNOF against FCI in challenging systems in one, two and three dimensions
论文作者
论文摘要
这项工作评估了最近提出的[物理学的可靠性。莱特牧师。 127，233001，2021]在治疗强电子相关性方案中，全球天然轨道功能（GNOF）。我们首先使用具有不同尺寸和独特电子结构的四个氢模型系统的H10基准组：1D链，一个2D环，2D板和3D封闭式金字塔。其次，我们研究了两个范式模型，用于密切相关的莫特绝缘子，即1D H50链和4x4x4 3d H Cube。我们表明，与其他电子结构方法杂交没有杂交，没有调谐参数的GNOF成功地以一种更平衡的方式处理弱和强相关。
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.
