Self-consistent Hybrid Functionals: What We’ve Learned So Far

Abstract

These are exciting times for computational materials science. We are witnessing a wide-spread availability of high-performance computing facilities, a huge increase in accessible computational resources, and an accompanying development of new exchange-correlation functionals within density functional theory. All this contributes to the establishment of density functional theory as an indispensable tool for materials science investigations in general. Here, we want to highlight some examples utilising a recently developed self-consistent hybrid functional, proposed by Shimazaki and Asai (J Chem Phys 130:164702, 2009 [3]) and Skone et al. (Phys Rev B 89:195112, 2014 [4]), allowing for the calculation of accurate material properties using a fully ab initio procedure. The obtained structural and electronic properties of a range of oxide semiconductors will be critically discussed with respect to experimental results, and pave the way towards open questions in the field.