Reformulation of DFT + U as a Pseudohybrid Hubbard Density Funcitonal for Accelerated Materials Discovery
Description: This article introduces ACBN0, a pseudohybrid Hubbard density functional that yields an improved prediction of the band structure of insulators such as transition-metal oxides, with only a negligible increase in computational cost.
Date: January 28, 2015
Creator: Agapito, Luis A.; Curtarolo, Stefano & Buongiorno Nardelli, Marco
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Partner: UNT College of Arts and Sciences