Understanding Novel Superconductors with Ab Initio Calculations

Abstract

This chapter gives an overview of the progress in the field of computational superconductivity. Following the MgB2 discovery (2001), there has been an impressive acceleration in the development of methods based on density functional theory to compute the critical temperature and other physical properties of actual superconductors from first principles. State-of-the-art ab initio methods have reached predictive accuracy for conventional (phonon-mediated) superconductors, and substantial progress is being made also for unconventional superconductors. The aim of this chapter is to give an overview of the existing computational methods for superconductivity and present selected examples of material discoveries that exemplify the main advancements.