Virial theorem and exact properties of density functionals for periodic systems

In the framework of density functional theory, scaling and the virial theorem are essential tools for deriving the exact properties of density functionals. Preexisting mathematical difficulties in deriving the virial theorem via scaling for periodic systems are resolved via a particular scaling tech...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2014-06, Vol.89 (22), Article 220102
Main Authors: Mirhosseini, H., Cangi, A., Baldsiefen, T., Sanna, A., Proetto, C. R., Gross, E. K. U.
Format: Article
Language:English
Subjects:
Condensed matter
Density
Density functional theory
Exchange
Functionals
Mathematical analysis
Methodology
Virial theorem
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Summary:In the framework of density functional theory, scaling and the virial theorem are essential tools for deriving the exact properties of density functionals. Preexisting mathematical difficulties in deriving the virial theorem via scaling for periodic systems are resolved via a particular scaling technique. This methodology is employed to derive universal properties of the exchange-correlation energy functional for periodic systems.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.89.220102