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Type: 
Journal
Description: 
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 nonempirical 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.
Publisher: 
Publication date: 
1 Jan 2016
Authors: 

L.A Constantin, A Terentjevs, F. Della Sala, P. Cortona, E. Fabiano

Biblio References: 
Volume: 93 Pages: 045126
Origin: 
Physical Review B