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001008353 0247_ $$2doi$$a10.24435/MATERIALSCLOUD:S4-3H
001008353 037__ $$aFZJ-2023-02299
001008353 041__ $$aEnglish
001008353 1001_ $$0P:(DE-HGF)0$$aBosoni, Emanuele$$b0
001008353 245__ $$aHow to verify the precision of density-functional-theory implementations via reproducible and universal workflows
001008353 260__ $$bMaterials Cloud$$c2023
001008353 3367_ $$2BibTeX$$aMISC
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001008353 520__ $$aIn the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter physics and materials science research. Only in 2016, however, their precision (i.e., to which extent properties computed with different codes agree among each other) was systematically assessed on elemental crystals: a first crucial step to evaluate the reliability of such computations. We discuss here general recommendations for verification studies aiming at further testing precision and transferability of density-functional-theory computational approaches and codes. We illustrate such recommendations using a greatly expanded protocol covering the whole periodic table from Z=1 to 96 and characterizing 10 prototypical cubic compounds for each element: 4 unaries and 6 oxides, spanning a wide range of coordination numbers and oxidation states. The primary outcome is a reference dataset of 960 equations of state cross-checked between two all-electron codes, then used to verify and improve nine pseudopotential-based approaches. Such effort is facilitated by deploying AiiDA common workflows that perform automatic input parameter selection, provide identical input/output interfaces across codes, and ensure full reproducibility. Finally, we discuss the extent to which the current results for total energies can be reused for different goals (e.g., obtaining formation energies). This data entry contains all data to reproduce the results, as well as the resulting curated all-electron dataset and the scripts to generate the figures of the paper.
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001008353 650_7 $$2Other$$aDFT
001008353 650_7 $$2Other$$averification
001008353 650_7 $$2Other$$apseudopotentials
001008353 650_7 $$2Other$$aautomation
001008353 650_7 $$2Other$$aequation of state
001008353 650_7 $$2Other$$aMARVEL/P3
001008353 7001_ $$0P:(DE-HGF)0$$aBeal, Louis$$b1
001008353 7001_ $$0P:(DE-HGF)0$$aBercx, Marnik$$b2
001008353 7001_ $$0P:(DE-HGF)0$$aBlaha, Peter$$b3
001008353 7001_ $$0P:(DE-Juel1)130548$$aBlügel, Stefan$$b4$$ufzj
001008353 7001_ $$0P:(DE-Juel1)165743$$aBroeder, Jens$$b5$$ufzj
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001008353 7001_ $$0P:(DE-HGF)0$$aDegomme, Augustin$$b8
001008353 7001_ $$0P:(DE-HGF)0$$aDikan, Vladimir$$b9
001008353 7001_ $$0P:(DE-HGF)0$$aEimre, Kristjan$$b10
001008353 7001_ $$0P:(DE-HGF)0$$aFlage-Larsen, Espen$$b11
001008353 7001_ $$0P:(DE-HGF)0$$aFornari, Marco$$b12
001008353 7001_ $$0P:(DE-HGF)0$$aGarcia, Alberto$$b13
001008353 7001_ $$0P:(DE-HGF)0$$aGenovese, Luigi$$b14
001008353 7001_ $$0P:(DE-HGF)0$$aGiantomassi, Matteo$$b15
001008353 7001_ $$0P:(DE-HGF)0$$aHuber, Sebastiaan P.$$b16
001008353 7001_ $$0P:(DE-Juel1)176816$$aJanssen, Henning$$b17$$ufzj
001008353 7001_ $$0P:(DE-HGF)0$$aKastlunger, Georg$$b18
001008353 7001_ $$0P:(DE-HGF)0$$aKrack, Matthias$$b19
001008353 7001_ $$0P:(DE-HGF)0$$aKresse, Georg$$b20
001008353 7001_ $$0P:(DE-HGF)0$$aKühne, Thomas D.$$b21
001008353 7001_ $$0P:(DE-HGF)0$$aLejaeghere, Kurt$$b22
001008353 7001_ $$0P:(DE-HGF)0$$aMadsen, Georg K. H.$$b23
001008353 7001_ $$0P:(DE-HGF)0$$aMarsman, Martijn$$b24
001008353 7001_ $$0P:(DE-HGF)0$$aMarzari, Nicola$$b25
001008353 7001_ $$0P:(DE-Juel1)141860$$aMichalicek, Gregor$$b26$$ufzj
001008353 7001_ $$0P:(DE-HGF)0$$aMirhosseini, Hossein$$b27
001008353 7001_ $$0P:(DE-HGF)0$$aMüller, Tiziano M. A.$$b28
001008353 7001_ $$0P:(DE-HGF)0$$aPetretto, Guido$$b29
001008353 7001_ $$0P:(DE-HGF)0$$aPickard, Chris J.$$b30
001008353 7001_ $$0P:(DE-HGF)0$$aPoncé, Samuel$$b31
001008353 7001_ $$0P:(DE-HGF)0$$aRignanese, Gian-Marco$$b32
001008353 7001_ $$0P:(DE-HGF)0$$aRubel, Oleg$$b33
001008353 7001_ $$0P:(DE-HGF)0$$aRuh, Thomas$$b34
001008353 7001_ $$0P:(DE-HGF)0$$aSluydts, Michael$$b35
001008353 7001_ $$0P:(DE-HGF)0$$aVanpoucke, Danny E. P.$$b36
001008353 7001_ $$0P:(DE-HGF)0$$aVijay, Sudarshan$$b37
001008353 7001_ $$0P:(DE-HGF)0$$aWolloch, Michael$$b38
001008353 7001_ $$0P:(DE-Juel1)131042$$aWortmann, Daniel$$b39$$ufzj
001008353 7001_ $$0P:(DE-HGF)0$$aYakutovich, Aliaksandr V.$$b40
001008353 7001_ $$0P:(DE-HGF)0$$aYu, Jusong$$b41
001008353 7001_ $$0P:(DE-HGF)0$$aZadoks, Austin$$b42
001008353 7001_ $$0P:(DE-HGF)0$$aZhu, Bonan$$b43
001008353 7001_ $$0P:(DE-HGF)0$$aPizzi, Giovanni$$b44
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001008353 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Center for Advanced Systems Understanding (CASUS) and Helmholtz-Zentrum Dresden-Rossendorf, D-02826 Görlitz, Germany$$b21
001008353 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Paderborn Center for Parallel Computing (PC2) and Center for Sustainable Systems Design, University of Paderborn, D-33098 Paderborn, Germany$$b21
001008353 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Center for Molecular Modeling (CMM), Ghent University, Belgium$$b22
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001008353 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a University of Vienna, Faculty of Physics and Center for Computational Materials Science, Kolingasse 14-16, A-1090 Vienna, Austria$$b24
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001008353 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland$$b25
001008353 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Laboratory for Materials Simulations (LMS), Paul Scherrer Institut (PSI), CH-5232 Villigen PSI, Switzerland$$b25
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001008353 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Dynamics of Condensed Matter, Chair of Theoretical Chemistry, University of Paderborn, D-33098 Paderborn, Germany$$b27
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001008353 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Advanced Institute for Materials Research, Tohoku University 2-1-1 Katahira, Aoba, Sendai, 980-8577, Japan$$b30
001008353 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Institut de la Matière Condensée et des Nanosciences (IMCN), Université catholique de Louvain, Chemin des Étoiles 8, Louvain-la-Neuve 1348, Belgium$$b31
001008353 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Institut de la Matière Condensée et des Nanosciences (IMCN), Université catholique de Louvain, Chemin des Étoiles 8, Louvain-la-Neuve 1348, Belgium$$b32
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001008353 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Institute for Materials Chemistry, Technical University of Vienna, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria$$b34
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001008353 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a  Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland$$b42
001008353 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Department of Chemistry, University College London, 20 Gordon St, Bloomsbury, London WC1H 0AJ, United Kingdom$$b43
001008353 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a The Faraday Institution, Didcot OX11 0RA, United Kingdom$$b43
001008353 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a  Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland$$b44
001008353 9101_ $$0I:(DE-HGF)0$$6P:(DE-HGF)0$$a Laboratory for Materials Simulations (LMS), Paul Scherrer Institut (PSI), CH-5232 Villigen PSI, Switzerland$$b44
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