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Reformulation of DFT + U as a Pseudohybrid Hubbard Density Funcitonal for Accelerated Materials Discovery
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
System:
The UNT Digital Library