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arXiv · 1305.5973

Pseudopotentials for high-throughput DFT calculations

Kevin F. Garrity·Joseph W. Bennett·Karin M. Rabe·David Vanderbilt
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Abstract

The increasing use of high-throughput density-functional theory (DFT) calculations in the computational design and optimization of materials requires the availability of a comprehensive set of soft and transferable pseudopotentials. Here we present design criteria and testing results for a new open-source "GBRV" ultrasoft pseudopotential library that has been optimized for use in high-throughput DFT calculations. We benchmark the GBRV potentials, as well as two other pseudopotential sets available in the literature, to all-electron calculations in order to validate their accuracy. The results allow us to draw conclusions about the accuracy of modern pseudopotentials in a variety of chemical environments.

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Kevin F. Garrity, Joseph W. Bennett, Karin M. Rabe, David Vanderbilt. 2013-08-16. Pseudopotentials for high-throughput DFT calculations. https://doi.org/10.1016/j.commatsci.2013.08.053

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