Automated selection of the local potential for transferable pseudopotentials
Abstract
We develop an automated procedure to select the local potential of a separable pseudopotential that minimizes transferability errors for the isolated atom, and we show that this optimization leads to significant improvements in the accuracy of predicted solid-state properties. We present pseudopotentials for Y, In, and Sn. For these pseudopotentials, our method reduces solid-state errors by 88% on average, as measured by the -factor test. These pseudopotentials are constructed in the Kleinman-Bylander form; however, our method is applicable to all separable pseudopotentials, such as ONCV pseudopotentials. We perform plane-wave convergence tests according to SSSP standards and show that the modifications to the local potential leave plane-wave convergence unchanged.
Keywords
Cite
@article{arxiv.1811.00959,
title = {Automated selection of the local potential for transferable pseudopotentials},
author = {Casey O. Barkan and Andrew M. Rappe},
journal= {arXiv preprint arXiv:1811.00959},
year = {2018}
}