Global and local curvature in density functional theory

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...

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Bibliographic Details
Main Authors: Zhao, Qing (Contributor), Ioannidis, Efthymios Ioannis (Contributor), Kulik, Heather Janine (Contributor)
Other Authors: Massachusetts Institute of Technology. Department of Chemical Engineering (Contributor), Massachusetts Institute of Technology. Department of Mechanical Engineering (Contributor), Sloan School of Management (Contributor), Kulik, Heather J (Contributor)
Format: Article
Language:English
Published: American Institute of Physics (AIP), 2017-04-07T19:41:33Z.
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