XYG3 and XYGJ-OS for Both Finite and Extended Systems
Doubly Hybrid Functionals Close to Chemical Accuracy for Both Finite and Extended Systems: Implementation and Test of XYG3 and XYGJ-OS
Authors:Yizhen Wang (王艺臻), Yajing Li (李亚静), Jun Chen (陈俊), Igor Ying Zhang* (张颖), Xin Xu* (徐昕)
JACS Au, 2021, 1(5), 543–549
While being widely used to understand the chemical reactions in heterogeneous catalysis or other multidisciplinary systems, a great challenge that semilocal and hybrid density functional approximations (DFAs) are facing is to deliver a uniformly accurate descript…