论文标题
准确且有效的R $^2 $扫描元化梯度近似
Accurate and numerically efficient r$^2$SCAN meta-generalized gradient approximation
论文作者
论文摘要
最近提出的RSCAN功能[J.化学物理。 150，161101（2019）]是扫描功能的一种正则形式[Phys。莱特牧师。 115，036402（2015）]，它以从确切的交换相关功能中知道的破坏约束为代价，以提高扫描的数值性能。我们通过恢复对RSCAN的确切约束依从性来构建一个新的元化梯度近似。由此产生的功能可维持RSCAN的数值性能，同时还原扫描的可传递精度。
The recently proposed rSCAN functional [J. Chem. Phys. 150, 161101 (2019)] is a regularized form of the SCAN functional [Phys. Rev. Lett. 115, 036402 (2015)] that improves SCAN's numerical performance at the expense of breaking constraints known from the exact exchange-correlation functional. We construct a new meta-generalized gradient approximation by restoring exact constraint adherence to rSCAN. The resulting functional maintains rSCAN's numerical performance while restoring the transferable accuracy of SCAN.
