Vitos, Levente2; Johansson, B.3; Kollár, J.4; Skriver, Hans Lomholt2
1 Theoretical Atomic-scale Physics, Department of Physics, Technical University of Denmark2 Department of Physics, Technical University of Denmark3 Uppsala University4 Research Insitute for Solid State Physics
The Airy gas model of the edge electron gas is used to construct an exchange-energy functional that is an alternative to those obtained in the local-density and generalized-gradient approximations. Test calculations for rare-gas atoms, molecules, solids, and surfaces show that the Airy gas functional performs better than the local-density approximation in all cases and better than the generalized-gradient approximation for solids and surfaces.
Physical Review B (condensed Matter and Materials Physics), 2000, Vol 62, Issue 15, p. 10046-10050