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How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

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Bosoni, Emanuele, Beal, Louis, Bercx, Marnik, Blaha, Peter, Blügel, Stefan, Bröder, Jens, Callsen, Martin, Cottenier, Stefaan +37 more·2023·Nature Reviews Physics
DOI 10.1038/s42254-023-00655-3
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Abstract

Density-functional theory methods and codes adopting periodic boundary conditions are extensively used in condensed matter physics and materials science research. In 2016, their precision (how well 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. In this Expert Recommendation, we discuss 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: four unaries and six 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. Finally, we discuss the extent to which the current results for total energies can be reused for different goals. Verification efforts of density-functional theory (DFT) calculations are of crucial importance to evaluate the reliability of simulation results. In this Expert Recommendation, we suggest metrics for DFT verification, illustrating them with an all-electron reference dataset of 960 equations of state covering the whole periodic table (hydrogen to curium) and discuss the importance of improving pseudopotential codes.

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Related

Authors
Bosoni, E., Beal, L., Bercx, M., Blaha, P., Blügel, S., Bröder, J., Callsen, M., Cottenier, S., Degomme, A., Dikan, V., Eimre, K., Flage-Larsen, E., Fornari, M., Garcia, A., Genovese, L., Giantomassi, M., Huber, S. P., Janssen, H., Kastlunger, G., Krack, M., Kresse, G., Kühne, T. D., Lejaeghere, K., Madsen, G. K. H., Marsman, M., Marzari, N., Michalicek, G., Mirhosseini, H., Müller, T. M. A., Petretto, G., Pickard, C. J., Poncé, S., Rignanese, G.-M., Rubel, O., Ruh, T., Sluydts, M., Vanpoucke, D. E. P., Vijay, S., Wolloch, M., Wortmann, D., Yakutovich, A. V., Yu, J., Zadoks, A., Zhu, B., & Pizzi, G.
Affiliations
  • Institut de Ciència de Materials de Barcelona (ES)
  • Commissariat à l'Énergie Atomique et aux Énergies Alternatives (FR)
  • École Polytechnique Fédérale de Lausanne (CH)
  • TU Wien (AT)
  • Forschungszentrum Jülich (DE)
  • Ghent University (BE)
  • Central Michigan University (US)
  • UCLouvain (BE)
  • NCCR Catalysis (CH)
  • Technical University of Denmark (DK)
  • Paul Scherrer Institute (CH)
  • University of Vienna (AT)
  • Paderborn University (DE)
  • Tohoku University (JP)
  • McMaster University (CA)
  • Empa (CH)
  • The Faraday Institution (GB)
Corresponding author
Pizzi, Giovanni
ORCID
Venue
Nature Reviews Physics
Publisher
Springer Science and Business Media LLC
Published
2023-11-14
Volume
6
Issue
1
Pages
45-58
ISSN
2522-5820 (ISSN-L)
DOI
10.1038/s42254-023-00655-3
OpenAlex
W4388654465
Cited by
89
References
87
Citations by year
2026: 32 · 2025: 41 · 2024: 13 · 2023: 3
FWCI
1.90
Type
journal article
Language
en
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Funders
  • European High Performance Computing Joint Undertaking
  • National Science Foundation (CEX2019-000917-S, 205602)
  • Villum Fonden
  • Central Michigan University
  • McMaster University
  • Vlaams Supercomputer Centrum
  • European Commission (824143, MCIN /AEI/ 10.13039/501100011033, 10.13039/501100011033, CEX2019–000917-S, 13039/501100011033, 501100011033, 957213, HORIZON2020, MCIN / AEI/10, 957189, /AEI/10.13039/501100011033, 676598, 754397)
  • École Polytechnique Fédérale de Lausanne
  • Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung (205602, 32711, 824143, 11033, 206190)
  • Academia Sinica
  • Partnership for Advanced Computing in Europe AISBL
  • Austrian Science Fund (P32711, MCIN/AEI/10.13039/501100011033)
  • Fonds De La Recherche Scientifique - FNRS (2.5020)
  • ArcelorMittal
  • Universität Wien
  • Fonds Wetenschappelijk Onderzoek
  • Forschungszentrum Jülich
  • Paul Scherrer Institut
  • Universiteit Gent
  • Danmarks Tekniske Universitet
  • Commissariat à l'Énergie Atomique et aux Énergies Alternatives
  • RWTH Aachen University
  • Universität Paderborn
  • Vlaamse regering
  • Helmholtz-Zentrum Dresden-Rossendorf
  • Gauss Centre for Supercomputing
  • Engineering and Physical Sciences Research Council (MCIN / AEI /10.13039/501100011033, EP/T022213/1, EP/P020194, EP/P020194/1, EP/T022213)
  • Department of Materials Science and Metallurgy, University of Cambridge
  • European Regional Development Fund (MCIN/AEI/10, 10.13039/501100011033, CEX2019-000917-S, 13039/501100011033, AEI/10.13039/501100011033, 501100011033, PGC2018-096955-B-C44, PGC2018, MCIN/ AEI/ 10.13039/501100011033)
  • National Center of Competence in Research Materials’ Revolution: Computational Design and Discovery of Novel Materials (205602)
  • Agencia Estatal de Investigación (AEI//10.13039/501100011033/, CEX2019-000917-S, 501100011033, 10.13039/501100011033, MCIN/AEI/10.13039/501 100 011 033, 13039, .13039/501100011033, MCIN / AEI/10, 10.13039, AEI/10, PGC2018-096955-B-C44)
  • Institute for Materials Research, Tohoku University
  • Division of Materials Research
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 › Earth and Planetary Sciences › Geophysics › High-pressure geophysics and materials
Keywords
periodic boundary conditions, equation of state, elemental crystals, pseudopotential method, total energy, transferability, cubic oxides, verification metrics, reproducible workflows

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