Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
Approximate density functional theory (DFT) is widely used in chemistry and physics, despite delocalization errors that affect energetic and density properties. DFT+U (i.e., semilocal DFT augmented with a Hubbard U correction) and global hybrid functionals are two commonly employed practical methods...
| Main Authors: | , |
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| Other Authors: | , |
| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society (ACS),
2018-11-08T16:08:41Z.
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| Subjects: | |
| Online Access: | Get fulltext |