Ultranonlocality and accurate band gaps from a meta-generalized gradient approximation
The proper description of step structures in the exchange correlation potential, of charge localization, and a reasonable prediction of band gaps have been long-standing, serious challenges for semilocal density functionals. In practice, obtaining all of these properties from the functional derivati...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2019-11-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.1.033082 |