Abstract
Computer Physics Communications 2020, 247, 106929
Metric based on the arctangents of the logderivatives for evaluating scattering properties of pseudopotentials
Brock CN, Tackett AR, Walker DG
To improve first-principles calculations of materials properties, we introduce a new metric based on the arctangent of the logderivatives, and demonstrate its effectiveness for evaluating scattering properties of pseudopotentials and projector augmented wave (PAW) data sets. This metric is simpler and easier to obtain compared to modern metrics, accurately represents the agreement between pseudo and all-electron logderivatives, and reliably identifies ghost states without resorting to equation of state, density of states, or band structure calculations. Furthermore, we demonstrate that the arctangent metric can be used as a filter or screening metric during development of pseudopotentials, vastly reducing the development time for both hand-tuning and automated optimization. We found that screening by the arctangent metric reduces the search space of new pseudopotentials by at least 50% in the systems we studied.