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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March Meeting 2019

APS March Meeting

The entire group will be heading up to the APS march meeting. Many of our group members will be presenting talks, and a full timetable is included below.   Jinliang Ning 213 Monday 4th 11:15 Mechanism of water oxidation catalyzed by cobalt-intercalated layered MnO2: confinement and intercalant local ordering James Furness 203 Tuesday 5th 16:18

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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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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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