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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

R2 v1 2026-06-22T12:35:49.778Z