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We studied uniform electron gas with a gap model in the context of density functional theory. On the basis of this analysis, we constructed two local gap models that are used in generalized gradient approximation (GGA) correlation functionals that satisfy numerous exact constraints for correlation energy. The first one, named GAPc, fulfills the full second-order correlation gradient expansion at any density regime and is very accurate for jellium surfaces, comparable to state-of-the-art GGAs for atomic systems and molecular systems, and is well compatible with known semilocal exchanges. The second functional, named GAPloc, satisfies the same exact conditions, except that the second-order gradient expansion is sacrificed for a better behavior under the Thomas–Fermi scaling and a more realistic correlation energy density of the helium atom. The GAPloc functional displays a high accuracy for atomic correlation …
American Chemical Society
Publication date: 
13 May 2014

Eduardo Fabiano, Paolo E Trevisanutto, Aleksandrs Terentjevs, Lucian A Constantin

Biblio References: 
Volume: 10 Issue: 5 Pages: 2016-2026
Journal of chemical theory and computation