论文标题
解决陶器半局部功能的限制顺序问题的一种方法
A way of resolving the order-of-limit problem of Tao-Mo semilocal functional
论文作者
论文摘要
最近强调的是，道 - 莫（TM）[Phys。莱特牧师。 117，073001（2016）]半局部交换 - 相关能量功能受到限制顺序问题，这会影响相变压力的功能性能[J. J.化学物理。 152，244112（2020）]。插值函数内固有的TM功能的限制顺序问题的根，该功能在紧凑的密度和缓慢变化的密度之间切换。在本文中，我们提出了一个不同的开关函数，以避免限制顺序问题，并在紧凑的密度和缓慢变化的四阶密度校正之间正确插入。通过规避限制顺序问题，提出的形式增强了原始TM功能对固态特性的多样性的适用性。通过检查预测与通用固体，量子化学和相变压力相关的性质的功能来确保我们的结论。此外，我们合理地讨论了限制顺序问题，相变压力和固体带隙之间的联系。
It is highlighted recently that the Tao-Mo (TM) [Phys. Rev. Lett. 117, 073001 (2016)] semilocal exchange-correlation energy functional suffers from the order-of-limit problem, which affects the functional performance for phase transition pressures [J. Chem. Phys. 152, 244112 (2020)]. The root of the order-of-limit problem of the TM functional inherent within the interpolation function, which switches between the compact density and the slowly varying density. In this paper, we propose a different switch function that avoids the order-of-limit problem and interpolates correctly between the compact density and the slowly varying fourth-order density correction. By circumventing the order-of-limit problem, the proposed form enhances the applicability of the original TM functional on the diverse nature of the solid-state properties. Our conclusion is ensured by examining the functional in predicting properties related to the general-purpose solids, quantum chemistry, and phase transition pressure. Besides, we reasonably discuss the connection between the order-of-limit problem, phase transition pressure, and band gap of solids.
