Reformulation of DFT+U as a pseudo-hybrid Hubbard density functional

Abstract

The accurate prediction of the electronic properties of materials at a low computational expense is a necessary conditions for the development of effective high-throughput quantum-mechanics (HTQM) frameworks for accelerated materials discovery. HTQM infrastructures rely on the predictive capability of Density Functional Theory (DFT), the method of choice for the first principles study of materials properties. However, DFT suffers of approximations that result in a somewhat inaccurate description of the electronic band structure of semiconductors and insulators. In this article we introduce ACBN0, a pseudo-hybrid Hubbard density functional that yields an improved prediction of the band structure of insulators such as transition-metal oxides, as shown for TiO2, MnO, NiO and ZnO, with only a negligible increase in computational cost.