Congratulations to Dr. James Furness, who has accepted a position at Schrodinger in New York. We wish you all the best!
2020 Senior Awards
Congratulations to Jamin Kidd, who received the Joseph J. Kyame Physics Award at the Senior Awards Ceremony earlier this year!
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
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
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
We are pleased to announce the publication of a new article in Physical Review B titled “Antiferromagnetic ground state of La2CuO4: A parameter-free ab initio description” (DOI:10.1103/PhysRevB.98.125140), describing our work in using state of the art DFT methods to model the complicated ground state of lanthanum cuprate. This paper is one of a series resulting
We are proud to announce the posting of our manuscript “Enhancing the efficiency of density functionals with a novel iso-orbital indicator” to the arXiv pre-print server. Here we describe a new iso-orbital indicator that can significantly enhance the numerical efficiency of meta-GGAs and higher level functionals. We then use this to construct two proof of
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