More accurate generalized gradient approximation for solids
By Zhigang Wu, R. Cohen. 2005
1,924 citations recorded by the source corpus.
We present a new nonempirical density functional generalized gradient approximation (GGA) that gives significant improvements for lattice constants, crystal structures, and metal surface energies over the most popular Perdew-Burke-Ernzerhof (PBE) GGA. The new functional is based on a diffuse radial cutoff for the exchange-hole in real space, and the analytic gradient expansion of the exchange energy for small gradients. There are no adjustable parameters, the constraining conditions of PBE are maintained, and the functional is easily implemented in existing codes.
Subfields: Atomic and Molecular Physics, and Optics, Condensed Matter Physics
View Paper: https://www.semanticscholar.org/paper/8635e964824acc3bd76de0d8402ad8bf8fe35f7b
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