Becke–Wigner : a simple but powerful density functional

Abstract

The construction of the Becke–Wigner (B–W) density functional for electronic structure calculations, a simplification of the B–LYP (Lee–Yang–Parr) functional, is examined. The performance of B–W is investigated with both small and large basis sets on a wide range of molecules and produces results similar in accuracy to B–LYP. However, the simplicity of B–W means that it is both more conceptually pleasing and more amenable to interpretation than B–LYP.