September 11, 2018 | Zhigang Wu* and Ronald E. Cohen
Zhigang Wu and Ronald E. Cohen present a new nonempirical density functional generalized gradient approximation (GGA) that significantly improves lattice constants, crystal structures, and metal surface energies compared to the popular Perdew-Burke-Ernzerhof (PBE) GGA. The new functional, referred to as "WC," is based on a diffuse radial cutoff for the exchange-hole in real space and an analytic gradient expansion of the exchange energy for small gradients. It maintains the constraining conditions of PBE and is easily implemented in existing codes. The authors test the new functional by calculating equilibrium crystal structures, cohesive energies, jellium surface energies, and exchange energies of atoms. The results show that WC significantly improves the accuracy of lattice constants, bulk moduli, and cohesive energies for solids, outperforming both LSD and PBE. For ferroelectric materials, WC predicts more accurate volumes, strains, and atomic displacements. Additionally, WC performs well in predicting hydrogen bond strength in ice and jellium surface exchange energies for metal surfaces. The authors suggest that a GGA with a more complex form, incorporating additional parameters, could further enhance accuracy for atoms, molecules, and solids.Zhigang Wu and Ronald E. Cohen present a new nonempirical density functional generalized gradient approximation (GGA) that significantly improves lattice constants, crystal structures, and metal surface energies compared to the popular Perdew-Burke-Ernzerhof (PBE) GGA. The new functional, referred to as "WC," is based on a diffuse radial cutoff for the exchange-hole in real space and an analytic gradient expansion of the exchange energy for small gradients. It maintains the constraining conditions of PBE and is easily implemented in existing codes. The authors test the new functional by calculating equilibrium crystal structures, cohesive energies, jellium surface energies, and exchange energies of atoms. The results show that WC significantly improves the accuracy of lattice constants, bulk moduli, and cohesive energies for solids, outperforming both LSD and PBE. For ferroelectric materials, WC predicts more accurate volumes, strains, and atomic displacements. Additionally, WC performs well in predicting hydrogen bond strength in ice and jellium surface exchange energies for metal surfaces. The authors suggest that a GGA with a more complex form, incorporating additional parameters, could further enhance accuracy for atoms, molecules, and solids.