Semiclassical atom theory applied to solid-state physics

Autor:	Constantin, L. A., Terentjevs, A., Della Sala, F., Cortona, P., Fabiano, E.
Rok vydání:	2016
Předmět:	Condensed Matter - Other Condensed Matter Condensed Matter - Materials Science Physics - Chemical Physics
Zdroj:	Phys. Rev. B 93, 045126 (2016)
Druh dokumentu:	Working Paper
DOI:	10.1103/PhysRevB.93.045126
Popis:	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. Comment: 10 pages, 7 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1601.06494 Zobrazit plný text záznamu View this record from Arxiv