A Standard Solid State Pseudopotentials (SSSP) library optimized for precision and efficiency
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{
"metadata": {
"is_last": true,
"version": 11,
"title": "A Standard Solid State Pseudopotentials (SSSP) library optimized for precision and efficiency",
"keywords": [
"SSSP",
"pseudopotentials",
"database",
"high-throughput",
"library",
"standard",
"DFT",
"calculations",
"vibrational properties",
"phonons",
"electronic properties",
"electronic bands",
"cohesive energy",
"chessboards",
"elemental solids",
"verification",
"precision",
"efficiency",
"MARVEL",
"MaX",
"CSCS",
"PRACE",
"AiiDA"
],
"description": "Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here, we propose a universal standard protocol to verify publicly available pseudopotential libraries, based on several independent criteria including verification against all-electron equations of state and plane-wave convergence tests for phonon frequencies, band structure, cohesive energy and pressure. Adopting these criteria we obtain two optimal pseudopotential sets, namely the Standard Solid State Pseudopotential (SSSP) efficiency and precision libraries, tailored for high-throughput materials screening and high-precision materials modelling. As of today, the SSSP precision library is the most accurate open-source pseudopotential library available. This archive entry contains the database of calculations (phonons, cohesive energy, equation of state, band structure, pressure, etc.) together with the provenance of all data and calculations as stored by AiiDA.\n\n*** Recent UPDATE April 2023 - Version 1.3.0 ***\nThe pseudopotentials of elements At, Fr, Ra are added from PSlibrary. The pseudopotential of actinides are added from dataset of https://www.uni-marburg.de/de/fb15/arbeitsgruppen/anorganische_chemie/ag-kraus/forschung/paw_datasets_for_the_actinoids\n\nPlease refer to the CHANGELOG.txt file within the archive to view a complete list of version changes.",
"license": "Creative Commons Attribution 4.0 International",
"references": [
{
"url": "https://arxiv.org/abs/1806.05609",
"type": "Preprint",
"citation": "G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, N. Marzari, Precision and efficiency in solid-state pseudopotential calculations, arXiv:1806:05609 (2018)",
"comment": "",
"doi": ""
},
{
"url": "https://www.nature.com/articles/s41524-018-0127-2",
"type": "Journal reference",
"citation": "G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, N. Marzari, npj Computational Materials 4, 72 (2018).",
"comment": "",
"doi": "10.1038/s41524-018-0127-2"
}
],
"doi": "10.24435/materialscloud:f3-ym",
"conceptrecid": "19",
"publication_date": "Apr 13, 2023, 11:56:04",
"edited_by": 576,
"_oai": {
"id": "oai:materialscloud.org:1732"
},
"contributors": [
{
"affiliations": [
"Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
],
"email": "gianluca.prandini@epfl.ch",
"familyname": "Prandini",
"givennames": "Gianluca"
},
{
"affiliations": [
"Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
],
"familyname": "Marrazzo",
"givennames": "Antimo"
},
{
"affiliations": [
"Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland",
"Department of Energy Conversion and Storage, Technical University of Denmark, Fysikvej 309, 2800 Kgs Lyngby, Denmark"
],
"familyname": "Castelli",
"givennames": "Ivano E."
},
{
"affiliations": [
"Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
],
"familyname": "Mounet",
"givennames": "Nicolas"
},
{
"affiliations": [
"Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
],
"familyname": "Passaro",
"givennames": "Elsa"
},
{
"affiliations": [
"Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
],
"familyname": "Yu",
"givennames": "Jusong"
},
{
"affiliations": [
"Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
],
"email": "nicola.marzari@epfl.ch",
"familyname": "Marzari",
"givennames": "Nicola"
}
],
"owner": 801,
"license_addendum": "",
"mcid": "2023.65",
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"created": "2023-04-12T15:59:11.964440+00:00",
"id": "1732"
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