Pseudopotentials for high-throughput DFT calculations
Open accessAbstract
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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All tested PSP libraries are based on the PBE GGA exchange-correlation functional and include norm-conserving, ultrasoft, and projector-augmented wave pseudization approaches.
“All the tested PSP libraries are based on the generalized gradient approximation (GGA) for the exchangecorrelation functional of Perdew, Burke and Ernzerhof (PBE) [8] and they include the three main pseudization approaches [12]: norm-conserving (NC) [13], ultrasoft (US) [14] and projector-augmented wave (PAW) [15].”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [12]
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- Authors
- Garrity, K. F., Bennett, J. W., Rabe, K. M., & Vanderbilt, D.
- Affiliations
- Rutgers, The State University of New Jersey (US)
- Corresponding author
- Garrity, Kevin F.
- Venue
- Computational Materials Science
- Publisher
- Elsevier BV
- Published
- 2014-01
- Volume
- 81
- Pages
- 446-452
- ISSN
- 0927-0256 (ISSN-L)
- OpenAlex
- W2159795178
- Cited by
- 1,644
- References
- 36
- Citations by year
- 2026: 159 · 2025: 201 · 2024: 179 · 2023: 175 · 2022: 188 · 2021: 159 · 2020: 121 · 2019: 111 · 2018: 97 · 2017: 109 · 2016: 82 · 2015: 46 · 2014: 16 · 2013: 1
- FWCI
- 24.78
- Type
- journal article
- Language
- en
- Open access
- green
- arxiv.org
- Locations
- Computational Materials Science (publishedVersion)
- arXiv (Cornell University) (submittedVersion)
- Maryland Shared Open Access Repository (USMAI Consortium) (submittedVersion, cc-by-nc-nd)
- arXiv (Cornell University)
- Digital Repository at the University of Maryland (University of Maryland College Park)
- Funders
- NSF (DMR-10-05838)
- ONR (N00014-09-1-0302, N00014-12-1-1040)
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
- Physical Sciences › Engineering › Mechanical Engineering › Thermodynamic and Structural Properties of Metals and Alloys
- Keywords
- pseudopotentials, ultrasoft pseudopotentials, all-electron calculations
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