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Reformulation of DFT+U as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery
- Source :
- Physical Review X, Vol 5, Iss 1, p 011006 (2015)
- Publication Year :
- 2015
- Publisher :
- American Physical Society, 2015.
-
Abstract
- 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.
Details
- Language :
- English
- ISSN :
- 21603308
- Volume :
- 5
- Issue :
- 1
- Database :
- Directory of Open Access Journals
- Journal :
- Physical Review X
- Publication Type :
- Academic Journal
- Accession number :
- edsdoj.689ad8bc51b54e6d926159b968de3fb1
- Document Type :
- article
- Full Text :
- https://doi.org/10.1103/PhysRevX.5.011006