Beyond-DFT通常应用于开壳d电子系统,可以对DFT的进行定性校正,但人们对这些方法在中等强度关联固体上的适用性知之甚少。特别是DFT + eDMFT方法,在描述局域d和f电子系统的电子结构方面广受欢迎,但其主要应用于强关联系统,对弱耦合极限方面的扩展很少讨论。类似地,meta-GGAs、杂化泛函和GW等方法也主要应用于具有...
transitionVarious methods going beyond density functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been developed to describe the electronic structure of correlated materials, but it is unclear how accurate these ...
Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT) and density functional theory + embedded dynamical mean field theory (DFT+eDMFT) have been used to characterize structural and electronic properties of hexagonal $M_2$Mo$_3$O$_8$ ($M$=Fe, Mn) polar magnets...
Various methods going beyond density functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been developed to describe the electronic structure of correlated materials, but it is unclear how accurate these methods ...
Here, we systematically investigate this using first principles calculations for alkali and alkaline-earth metals using DFT and various beyond-DFT methods such as meta-GGA, GW, hybrid functionals (YS-PBE0, B3LYP), and LDA+eDMFT. We find that the static non-local exchange, as partly included ...
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