Towards Improved Electronic Structure Descriptions of Oxides and 2D Materials

Defects are ubiquitous in solids and they have a significant impact on the physiochemical properties of materials. As a complement to experiment, theory and simulation has been instrumental in furthering understanding of defects in solids. However, for many problems the current state of the art electronic structure theory (density functional theory) cannot be relied upon to deliver sufficient accuracy. In this project we will develop and apply accurate quantum chemistry approaches for treating defects in solids with a particular emphasis on oxides and two dimensional materials. The insights obtained from this project will not only be of relevance to the electronic structure community but also the energy materials, catalysis, and high pressure physics communities.