Reformulation of DFT+U as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery
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 o...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2015-01-01
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| Series: | Physical Review X |
| Online Access: | http://doi.org/10.1103/PhysRevX.5.011006 |