During the last few years, it has become more and more clear that functionals of the meta generalized gradient approximation (MGGA) are more accurate than GGA functionals for the geometry and energetics of electronic systems. However, MGGA functionals are also potentially more interesting for the electronic structure, in particular when the potential is non-multiplicative (i.e., when MGGAs are implemented in the generalized Kohn-Sham framework), which may help to get more accurate bandgaps. Here, we show that the calculation of bandgap of solids with MGGA functionals can be done very accurately also in a non-self-consistent manner. This scheme uses only the total energy and can, therefore, be very useful when the self-consistent implementation of a particular MGGA functional is not available. Since self-consistent MGGA calculations may be difficult to converge, the non-self-consistent scheme may also help to speed-up the calculations. Furthermore, it can be applied to any other types of functionals, for which the implementation of the corresponding potential is not trivial.
Improved electronic structure prediction of chalcopyrite semiconductors from a semilocal density functional based on Pauli kinetic energy enhancement factor
d电子的正确处理是至关重要的，以预测原型黄铜矿半导体的电子性质。d态的影响与阴离子位移参数u有关，这反过来又影响这些系统的带隙。半局域交换相关泛函产生良好的半导体和绝缘体的结构特性，往往无法预测合理的u，因为d电子之间的强相互作用所产生的带隙的低估。在本研究中，我们表明，从无尖氢密度（MGGAC）[Phys. Rev. B 100，155140（2019）]获得的亚广义梯度近似（meta-GGA）在理解黄铜矿电子性质的关键特征方面有所改进，其带隙与使用最先进的混合方法获得的带隙相当。此外，本评估还显示了泡利动能增强因子，$α=(τ-τ^W)/τ^{unif}$在描述黄铜矿中的d电子的重要性。本研究强烈表明，MGGAC功能内半局部近似可以是一个更好的和首选的选择，研究黄铜矿和其他固态系统，由于其优越的性能和显着低的计算成本。
Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids
泡利动能增强因子$α=(τ-τ^W)/τ^{unif}$是一个重要的密度成分，用于构造许多元广义梯度近似（meta-GGA）交换相关（XC）能量泛函，包括非常成功的强约束和适当赋范（SCAN）半局部泛函。最近还提出了另一种称为MGGAC的元GGA泛函[Phys. Rev. B 100，155140（2019）]，其仅取决于$α$成分，并基于Becke-Bessel方法与无尖氢交换空穴密度的推广。MGGAC泛函被证明是一个非常有用的和有竞争力的meta-GGA半局部泛函的固体和分子的电子结构性质。在成功引入$α$的基础上，我们提出了修正的MGGAC交换泛函的相关能，该泛函更精确、更稳健，尤其适用于均匀密度标度的高、低密度极限.目前XC功能，命名为修订MGGAC（rMGGAC），显示了令人印象深刻的改善固体的结构和能量性质相比，其以前的版本。此外，本构造的功能的评估表明是非常有用的固态物理在解决当前具有挑战性的固态问题。
Correct and accurate polymorphic energy ordering of transition-metal monoxides obtained from semilocal and onsite-hybrid exchange-correlation approximations
Approaching the Basis Set Limit in Gaussian-Orbital-Based Periodic Calculations with Transferability: Performance of Pure Density Functionals for Simple Semiconductors
Divergent Solid-state Conversion Pathways in Evaporated All-perovskite Tandem Solar Cells
Empa – Swiss Federal Laboratories for Materials Science and Technology（瑞士联邦材料科学与技术研究院）；Zurich University of Applied Sciences（苏黎世应用科学大学）；ETH Zürich（苏黎世联邦理工学院）
Minimizing propagated density errors of atomic core-electron for simultaneously accurate bandgaps and lattice constants in closed-shell Copper semiconductors
Key Lab of advanced optoelectronic quantum architecture and measurement (MOE), and School of Interdisciplinary Science, Beijing Institute of Technology（北京理工大学光电量子架构与测量教育部重点实验室，交叉科学学院）；Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute（伦斯勒理工学院物理、应用物理和天文学系）
