Cited by 1,300Advanced Chemical Physics StudiesMachine Learning in Materials ScienceThermodynamic and Structural Properties of Metals and Alloys

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Optimization algorithm for the generation of ONCV pseudopotentials

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Schlipf, Martin, Gygi, François·2015·Computer Physics Communications

DOI 10.1016/j.cpc.2015.05.011

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Abstract

We present an optimization algorithm to construct pseudopotentials and use it to generate a set of Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials for elements up to Z=83 (Bi) (excluding Lanthanides). We introduce a quality function that assesses the agreement of a pseudopotential calculation with all-electron FLAPW results, and the necessary plane-wave energy cutoff. This quality function allows us to use a Nelder–Mead optimization algorithm on a training set of materials to optimize the input parameters of the pseudopotential construction for most of the periodic table. We control the accuracy of the resulting pseudopotentials on a test set of materials independent of the training set. We find that the automatically constructed pseudopotentials (http://www.quantum-simulation.org) provide a good agreement with the all-electron results obtained using the FLEUR code with a plane-wave energy cutoff of approximately 60 Ry.

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Authors: Schlipf, M., & Gygi, F.
Affiliations: University of California, Davis (US)
Corresponding author: Schlipf, Martin
ORCID: Schlipf, Martin
Gygi, François
Venue: Computer Physics Communications
Publisher: Elsevier BV
Published: 2015-11
Volume: 196
Pages: 36-44
ISSN: 0010-4655 (ISSN-L)
DOI: 10.1016/j.cpc.2015.05.011
OpenAlex: W1695703141
Cited by: 1,300
References: 27
Citations by year: 2026: 145 · 2025: 193 · 2024: 158 · 2023: 147 · 2022: 155 · 2021: 141 · 2020: 120 · 2019: 109 · 2018: 80 · 2017: 39 · 2016: 11 · 2015: 2
FWCI: 22.33
Type: journal article
Language: en
Open access: hybrid
doi.org
Licence: cc-by
www.elsevier.com/tdm/userlicense/1.0/ (tdm)
www.elsevier.com/legal/tdmrep-license (tdm)
creativecommons.org/licenses/by/4.0/ (vor)
Locations: Computer Physics Communications (publishedVersion, cc-by)
arXiv (Cornell University) (submittedVersion)
OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
arXiv (Cornell University)
Funders: Office of Science (DE-AC02-06CH11357)
Argonne National Laboratory
U.S. Department of Energy (DOE-BES DE-SC0008938)
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 › Materials Science › Metals and Alloys › Thermodynamic and Structural Properties of Metals and Alloys
Keywords: norm-conserving pseudopotentials, Nelder-Mead algorithm, quality function, FLAPW, FLEUR, periodic table

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Optimization algorithm for the generation of ONCV pseudopotentials

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