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
Category: Publication
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 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