Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format
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Using the SSSP protocol, the authors identify two optimal PSP libraries, named SSSP efficiency and SSSP precision (version 1.1).
“Leveraging the SSSP protocol, we identify two optimal PSP libraries, named SSSP efficiency and SSSP precision (version 1.1), that provide thoroughly tested and precise PSPs for 85 elements of the periodic table, selected from publicly available PSP libraries [16-22], for which the original authors should be acknowledged.”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [16]
The SSSP efficiency and SSSP precision libraries (version 1.1) provide thoroughly tested and precise PSPs for 85 elements of the periodic table, selected from publicly available PSP libraries.
“Leveraging the SSSP protocol, we identify two optimal PSP libraries, named SSSP efficiency and SSSP precision (version 1.1), that provide thoroughly tested and precise PSPs for 85 elements of the periodic table, selected from publicly available PSP libraries [16-22], for which the original authors should be acknowledged.”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [16]
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Proton transfer in barium zirconate: Lattice reorganization, Landau-Zener curve-crossing approach
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Electronic structure of REN (RE = Sc, Y, La, and Lu) semiconductors by MBJLDA calculations
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Melting and metallization of silica in the cores of gas giants, ice giants, and super Earths
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Finding critical points and reconstruction of electron densities on grids
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Spectroscopic investigation of the electronic structure of yttria-stabilized zirconia
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Crystal structure of rare earth and group III nitride alloys by ab initio calculations
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Thermodynamic properties of ε -Fe with thermal electronic excitation effects on vibrational spectra
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Manifestation of structural Higgs and Goldstone modes in the hexagonal manganites
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Relating 139La Quadrupolar Coupling Constants to Polyhedral Distortion in Crystalline Structures
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Power Factors of p-type Half-Heusler Alloys ScNiBi, YNiBi, and LuNiBi by ab initio Calculations
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- Authors
- Jollet, F., Torrent, M., & Holzwarth, N.
- Affiliations
- Commissariat à l'Énergie Atomique et aux Énergies Alternatives (FR)
- Wake Forest University (US)
- Venue
- Computer Physics Communications
- Publisher
- Elsevier BV
- Published
- 2014-04
- Volume
- 185
- Issue
- 4
- Pages
- 1246-1254
- ISSN
- 0010-4655 (ISSN-L)
- OpenAlex
- W2122617276
- Cited by
- 313
- References
- 27
- Citations by year
- 2026: 37 · 2025: 35 · 2024: 33 · 2023: 24 · 2022: 32 · 2021: 16 · 2020: 30 · 2019: 32 · 2018: 21 · 2017: 20 · 2016: 21 · 2015: 9 · 2014: 3
- FWCI
- 8.79
- Type
- journal article
- Language
- en
- Open access
- green
- arxiv.org
- Locations
- Computer Physics Communications (publishedVersion)
- arXiv (Cornell University) (submittedVersion)
- arXiv (Cornell University)
- Funders
- National Science Foundation (DMR-1105485)
- 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
- projector augmented wave method, pseudopotentials, transferability, XML data format, periodic table elements, electronic structure simulation
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