Electronic structure via potential functional approximations
Other Condensed Matter
2011-06-13 v2
Abstract
The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via this method and imposition of these conditions are shown to greatly improve the accuracy of the non-interacting kinetic energy needed for orbital-free Kohn-Sham calculations.
Keywords
Cite
@article{arxiv.1102.3638,
title = {Electronic structure via potential functional approximations},
author = {Attila Cangi and Donghyung Lee and Peter Elliott and Kieron Burke and E. K. U. Gross},
journal= {arXiv preprint arXiv:1102.3638},
year = {2011}
}