Reformulation of DFT+U as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery

• Main Authors: Luis A. Agapito, Stefano Curtarolo, Marco Buongiorno Nardelli
• Format: Article
• Language: English
• Published: American Physical Society 2015-01-01
• Series: Physical Review X
• Online Access: http://doi.org/10.1103/PhysRevX.5.011006

The accurate prediction of the electronic properties of materials at a low computational expense is a necessary condition 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 from approximations that result in a somewhat inaccurate description of the electronic band structure of semiconductors and insulators. In this article, we introduce ACBN0, a pseudohybrid Hubbard density functional that yields an improved prediction of the band structure of insulators such as transition-metal oxides, as shown for TiO_{2}, MnO, NiO, and ZnO, with only a negligible increase in computational cost.