Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost
The flat-plane condition is the union of two exact constraints in electronic structure theory: (i) energetic piecewise linearity with fractional electron removal or addition and (ii) invariant energetics with change in electron spin in a half filled orbital. Semi-local density functional theory (DFT...
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| Format: | Article |
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AIP Publishing
2019
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| Online Access: | http://hdl.handle.net/1721.1/120572 https://orcid.org/0000-0001-7825-4797 https://orcid.org/0000-0001-9342-0191 |