Semiclassical atom theory applied to solid-state physics
Other Condensed Matter
2016-01-26 v1 Materials Science
Chemical Physics
Abstract
Using the semiclassical neutral atom theory, we extend to fourth order the modified gradient expansion of the exchange energy of density functional theory. This expansion can be applied both to large atoms and solid-state problems. Moreover, we show that it can be employed to construct a simple and non-empirical generalized gradient approximation (GGA) exchange-correlation functional competitive with state-of-the-art GGAs for solids, but also reasonably accurate for large atoms and ordinary chemistry.
Keywords
Cite
@article{arxiv.1601.06494,
title = {Semiclassical atom theory applied to solid-state physics},
author = {L. A. Constantin and A. Terentjevs and F. Della Sala and P. Cortona and E. Fabiano},
journal= {arXiv preprint arXiv:1601.06494},
year = {2016}
}
Comments
10 pages, 7 figures