Pseudopotentials for high-throughput DFT calculations

• Published in: Computational materials science Vol. 81; pp. 446 - 452
• Main Authors: Garrity, Kevin F., Bennett, Joseph W., Rabe, Karin M., Vanderbilt, David
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.01.2014; Elsevier
• Subjects: Accuracy; Availability; Benchmarking; Computation; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Density functional theory; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Freeware; High-throughput; Mathematical analysis; Optimization; Physics; Pseudopotentials; High-throughput; Pseudopotentials; Density functional theory; Pseudopotential; Potential well; Density functional method; Lattice parameters; Ionic bonds; Covalent bonds; Metallic bonds
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2013.08.053

•We present design criteria for high-throughput pseudopotentials.•We present and test the GBRV pseudopotential library.•We draw conclusions about the accuracy of modern pseudopotentials. 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.