Gradient-dependent upper bound for the exchange-correlation energy and application to density functional theory

Autor:	Constantin, L. A., Fabiano, E., Terentjevs, A., Della Sala, F.
Rok vydání:	2014
Předmět:	Condensed Matter - Other Condensed Matter Physics - Chemical Physics
Zdroj:	Phys. Rev. B 91, 041120(R) (2015)
Druh dokumentu:	Working Paper
DOI:	10.1103/PhysRevB.91.041120
Popis:	We propose a simple gradient-dependent bound for the exchange-correlation energy (sLL), based on the recent non-local bound derived by Lewin and Lieb. We show that sLL is equivalent to the original Lieb-Oxford bound in rapidly-varying density cases but it is tighter for slowly-varying density systems. To show the utility of the sLL bound we apply it to the construction of simple semilocal and non-local exchange and correlation functionals. In both cases improved results, with respect to the use of Lieb-Oxford bound, are obtained showing the power of the sLL bound. Comment: 5 pages, 2 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1411.1579 Zobrazit plný text záznamu View this record from Arxiv