Range-separated hybrid functionals for accurate prediction of band gaps of extended systems  

作　　者：Jing Yang Stefano Falletta Alfredo Pasquarello 

机构地区：[1]Chaire de Simulationàl’Echelle Atomique(CSEA),Ecole Polytechnique Fédérale de Lausanne(EPFL),Lausanne CH-1015,Switzerland

出　　处：《npj Computational Materials》2023年第1期1237-1245,共9页计算材料学（英文）

基　　金：This work is supported by Grant No.200020-152799 of the Swiss National Science Foundation(SNSF);The calculations were performed at the Swiss National Super-computing Center(CSCS)under project s1122 and at SCITAS-EPFL.

摘　　要：In this work,we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global counterparts.We observe that all the range-separated hybrid functionals that correctly describe the long-range dielectric screening significantly improve upon standard hybrid functionals such as PBE0 and HSE06.The choice of the short-range Fock exchange fraction and the screening length can further reduce the predicted error.We then propose a universal expression for the selection of the inverse screening parameter as a function of the short-range and long-range Fock exchange fractions,which results in a mean absolute error as small as 0.15 eV for band gap prediction.

关 键 词：SEPARATED FUNCTIONALS EXCHANGE 

分 类 号：O17[理学—数学]