Towards Improved Electronic Structure Descriptions of Oxides and 2D Materials

缺陷在固体中普遍存在，对材料的理化性质有重大影响。作为实验的补充，理论和模拟有助于进一步了解固体缺陷。然而，对于许多问题，不能依赖当前最先进的电子结构理论（密度泛函理论）来提供足够的精度。在这个项目中，我们将开发并应用精确的量子化学方法来处理固体中的缺陷，特别是氧化物和二维材料。从该项目中获得的见解不仅与电子结构界相关，而且与能源材料、催化和高压物理界相关。

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.