论文标题
与Kohn-Sham形式主义之外相关材料的波形，电子定位和键合特性
Wavefunctions, electronic localization and bonding properties for correlated materials beyond the Kohn-Sham formalism
论文作者
论文摘要
多体理论（例如动态平均场理论（DMFT））已使当前密度功能理论（DFT）计算中缺少的电子交换相互作用的描述。但是，这些理论的波形相对较少。我们介绍了新开发的ELK-TRIQS界面的方法，以及如何用DMFT（DFT+DMFT）波函数计算DFT，可用于计算DFT+DMFT波函数依赖量。我们通过计算单层Srvo $ _3 $和CAFE $ _2 $的电子局部功能（ELF）来说明这一点，该功能为$ _2 $，这提供了一种可视化其化学债券的方法。单层SRVO $ _3 $ ELFS对DFT，一次性DFT+DMFT和完全充电的自洽DFT+DMFT计算之间的充电重新分布敏感。在四方和倒塌的四方咖啡馆$ _2 $作为$ _2 $阶段中，小精灵随着相关性诱导的电荷重新分布而变化较弱，杂交AS-P和FE-D状态。尽管如此，折叠四方结构中的层中键对费米水平和周围的变化是可靠的。
Many-body theories such as dynamical mean field theory (DMFT) have enabled the description of the electron exchange-correlation interactions that are missing in current density functional theory (DFT) calculations. However, there has been relatively little focus on the wavefunctions from these theories. We present the methodology of the newly developed Elk-TRIQS interface and how to calculate the DFT with DMFT (DFT+DMFT) wavefunctions, which can be used to calculate DFT+DMFT wavefunction dependent quantities. We illustrate this by calculating the electron localized function (ELF) in monolayer SrVO$_3$ and CaFe$_2$As$_2$, which provides a means of visualizing their chemical bonds. Monolayer SrVO$_3$ ELFs are sensitive to the charge redistribution between the DFT, one-shot DFT+DMFT and fully charge self-consistent DFT+DMFT calculations. In both tetragonal and collapsed tetragonal CaFe$_2$As$_2$ phases, the ELF changes weakly with correlation induced charge redistribution of the hybridized As-p and Fe-d states. Nonetheless, the interlayer As-As bond in the collapsed tetragonal structure is robust to the changes at and around the Fermi level.
