The virial theorem and exact properties of density functionals for periodic systems
Other Condensed Matter
2014-06-18 v1 Chemical Physics
Abstract
In the framework of density functional theory, scaling and the virial theorem are essential tools for deriving 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.
Keywords
Cite
@article{arxiv.1405.5703,
title = {The virial theorem and exact properties of density functionals for periodic systems},
author = {H. Mirhosseini and A. Cangi and T. Baldsiefen and A. Sanna and C. R. Proetto and E. K. U. Gross},
journal= {arXiv preprint arXiv:1405.5703},
year = {2014}
}
Comments
Accepted in PRB(R) 2014