Examining the order-of-limits problem and lattice constant performance of the Tao-Mo functional

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

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Subtleness of TiO2 phase stability

Subtlety of TiO2 phase stability: Reliability of the density functional theory predictions and persistence of the self-interaction error

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

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