Pseudopotentials periodic table: From H to Pu
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The PSP testing was performed in an automated fashion within the AiiDA infrastructure for reproducible computational science.
“We consider up to eight (depending on the element) publicly available PSP libraries for the PBE functional [8] and test them with the PWscf and Phonon codes of the Quantum ESPRESSO (QE) distribution [9] in an automated fashion within the framework of the AiiDA [10] infrastructure for reproducible computational science.”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [10]
AiiDA is an open-source Python infrastructure for computational science specifically designed to track the provenance of data and calculations and to allow users to implement workflows that can run complex sequences of calculations.
“This is the reason why we used AiiDA [10], an open-source Python infrastructure for computational science, that is specifically designed to track the provenance of data and calculations and that allow the user to implement workflows that can run complex sequences of calculations.”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [10]
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- Authors
- Dal Corso, A.
- Venue
- Computational Materials Science
- Publisher
- Elsevier BV
- Published
- 2014-12
- Volume
- 95
- Pages
- 337-350
- ISSN
- 0927-0256 (ISSN-L)
- OpenAlex
- W2051427315
- Cited by
- 2,016
- References
- 48
- Citations by year
- 2026: 254 · 2025: 298 · 2024: 256 · 2023: 271 · 2022: 243 · 2021: 222 · 2020: 154 · 2019: 110 · 2018: 93 · 2017: 60 · 2016: 35 · 2015: 18 · 2014: 1
- FWCI
- 18.91
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Computational Materials Science (publishedVersion)
- SDL (submittedVersion)
- Funders
- Ministero dell’Istruzione, dell’Università e della Ricerca
- 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, periodic table, ultrasoft pseudopotentials, lattice parameters, relativistic pseudopotentials, lanthanides, actinides
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