Global and local curvature in density functional theory
Piecewise linearity of the energy with respect to fractional electron removal or addition is a requirement of an electronic structure method that necessitates the presence of a derivative discontinuity at integer electron occupation. Semi-local exchange-correlation (xc) approximations within density...
| Main Authors: | , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Institute of Physics (AIP)
2017
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| Online Access: | http://hdl.handle.net/1721.1/107972 https://orcid.org/0000-0002-5535-0513 https://orcid.org/0000-0001-9342-0191 |