高斯分布
基准集
密度泛函理论
电子结构
基础(线性代数)
复合数
稳健性(进化)
共价键
极地的
计算机科学
叠加原理
计算化学
化学
物理
算法
量子力学
数学
几何学
基因
生物化学
作者
Stefan Grimme,Andreas Hansen,Sebastian Ehlert,Jan‐Michael Mewes
摘要
SCAN-3c is self-interaction error (SIE), owing to its mGGA nature. However, SIE is slightly reduced compared to other (m)GGAs, as is demonstrated in two examples. After all, this remarkably efficient and robust method is chosen as our new group default, replacing previous composite DFT and partially even expensive high-level methods in most standard applications for systems with up to several hundreds of atoms.
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