PNNL

Abstract

The projected augmented plane wave (PAW) method provides an all-electron implementation of plane wave basis set in density-functional calculations. It allows an accurate treatment of systems throughout the periodic table while preserving the efficiency required for applications to first principles molecular dynamics simulations. In this article we report a comprehensive comparison of structural and energetic properties of 3d transition metal dimmers predicted by PAW and various local basis set methods. The bond energies, distances, and vibrational frequencies for the lowest lying multiplet states are calculated with both PAW as well local basis method using NWChem. Our results demonstrate that PAW calculations deliver the same level of accuracy as local basis set methods.