Perspective: Treating electron over-delocalization with the DFT+U method
Many people in the materials science and solid-state community are familiar with the acronym “DFT+U.” For those less familiar, this technique uses ideas from model Hamiltonians that permit the description of both metals and insulators to address problems of electron over-delocalization in practical...
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| Format: | Article |
| Language: | en_US |
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American Institute of Physics (AIP)
2016
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| Online Access: | http://hdl.handle.net/1721.1/101201 https://orcid.org/0000-0001-9342-0191 |