Benchmarking the structure selection performance of the SCAN functional relative to PBE and PBE+D3

The ability of first-principles computational methods to reproduce ground-state crystal structure is key to their application in the study of structural phase transitions and the discovery of new materials. In assessing the reliability of structure selection made on the basis of density-functional theory, it is critical to understand the impact of various errors on structure stabilization arising from the choice of density functional. Here, we evaluate the SCAN functional performance in structure selection relative to widely-used PBE and PBE+D3 functionals and build on recent reports that the SCAN functional significantly improves crystal structure selection across a wide range of main group compounds [1]. We demonstrate that the origin of this improvement is to a large extent the inclusion of van der Waals interactions.

1. Y. Zhang et al. NPJ Comput. Mater. 4, 9 (2018)