论文标题
局部潜在功能嵌入理论:无密度功能的晶格的密度功能理论的自洽味
Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals
论文作者
论文摘要
最近提出的住户转化了密度 - 密度嵌入理论(HT-DMFET)[Sekaran等,Phys。 Rev. B 104,035121(2021)],在非相互作用情况下等同(但正式比)密度矩阵嵌入理论(DMET)相当于密度矩阵嵌入理论(DMET),是从密度官能理论(DFT)的角度重新审视的。对于具有单个嵌入式杂质的一维Hubbard晶格,得出了HT-DMFET的原则内置密度功能版本。根据识别良好的密度功能近似,制定并实施了局部潜在的功能嵌入理论(LPFET)。即使LPFET在低密度状态下的性能优于HT-DMFET,尤其是当电子相关性较强时,这两种方法都无法如预期的那样描述密度驱动的Mott-Hubbard转变。这些结果与我们形式上确切的密度功能嵌入理论相结合,表明,只有互补的相关潜力(描述了嵌入群集与环境的相互作用,这在两个HT-DMFET和LPFET)中仅忽略了衍生的填充(DD DDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDD)将LPFET扩展到多种杂质(可以规避DDS的建模)及其对量子化学汉密尔顿人的概括是为了将来的工作。
The recently proposed Householder transformed density-matrix functional embedding theory (Ht-DMFET) [Sekaran et al., Phys. Rev. B 104, 035121 (2021)], which is equivalent to (but formally simpler than) density matrix embedding theory (DMET) in the non-interacting case, is revisited from the perspective of density-functional theory (DFT). An in-principle-exact density-functional version of Ht-DMFET is derived for the one-dimensional Hubbard lattice with a single embedded impurity. On the basis of well-identified density-functional approximations, a local potential functional embedding theory (LPFET) is formulated and implemented. Even though LPFET performs better than Ht-DMFET in the low-density regime, in particular when electron correlation is strong, both methods are unable to describe the density-driven Mott-Hubbard transition, as expected. These results combined with our formally exact density-functional embedding theory reveal that a single statically embedded impurity can in principle describe the gap opening, provided that the complementary correlation potential (that describes the interaction of the embedding cluster with its environment, which is simply neglected in both Ht-DMFET and LPFET) exhibits a derivative discontinuity (DD) at half filling. The extension of LPFET to multiple impurities (which would enable to circumvent the modeling of DDs) and its generalization to quantum chemical Hamiltonians are left for future work.