We are happy to announce a new publication in collaboration with Prof. Adrienn Ruzsinszky at Temple University. This journal article discusses the Tao-Mo functional and shows how the “order-of-limits” problem, originally dismissed as a harmless mathematical quirk, has important consequences for the functional’s accuracy. Following this analysis we show how the problem could be removed
Tag: Publication
This publication in the Journal of Chemical Physics details the work from current and past (Yubo Zhang) group members as well as our collaborator Bing Xiao at Xi’an Jiaotong University. In this we show that the SCAN density functional can, for the first time, provide a qualitative description of experimental phase stabilities of TiO2 in