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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TOC image for LSCO SCAN paper

An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors

We are happy to announce the publication of our manuscript utilising the SCAN functional to model strontium doped lanthanum cuprate materials into Nature Communications: Physics. We show that the SCAN functional is able to successfully capture the details of complicated electronic structure of these challenging materials without invoking any ad-hoc empirical parameters. You can download

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