An Exchange-Correlation Functional Capturing Bulk Surface and Confinement Physics

Abstract

Due to its balance of accuracy and computational cost, density functional theory has become the method of choice for computing the electronic structure and related properties of materials. However, present-day semilocal approximations to the exchange-correlation energy of density functional theory break down for materials containing d and f electrons. In this report we summarize our progress in addressing this issue. We describe the construction of the BSC exchange-correlation functional within the subsystem functional formalism which enables us to capture bulk, surface, and confinement physics with a single exchange-correlation functional. We report on the initial assessment of this functional within the jellium surface system and demonstrate that the BSC functional captures the confinement physics more accurately than standard semilocal exchange-correlation functionals. We conclude by outlining our future research objectives which focus on refining the functional form of the BSC functional and achieving significantly more accurate energetics of materials containing f and d electrons than existing semilocal functionals.