Where Does the Density Localize? Convergent Behavior for Global Hybrids, Range Separation, and DFT+U
Approximate density functional theory (DFT) suffers from many-electron self-interaction error, otherwise known as delocalization error, that may be diagnosed and then corrected through elimination of the deviation from exact piecewise linear behavior between integer electron numbers. Although paths...
| Main Authors: | , |
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| Other Authors: | , |
| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society (ACS),
2017-12-01T15:08:38Z.
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| Subjects: | |
| Online Access: | Get fulltext |