期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 81, 期 -, 页码 446-452出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2013.08.053
关键词
Pseudopotentials; High-throughput; Density functional theory
资金
- NSF [DMR-10-05838]
- ONR [N00014-09-1-0302, N00014-12-1-1040]
- Direct For Mathematical & Physical Scien [1005838] Funding Source: National Science Foundation
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. (C) 2013 Elsevier B.V. All rights reserved.
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