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

Publikationen: Beitrag in FachzeitschriftArtikelForschung(peer-reviewed)

Autoren

  • Emanuele Bosoni
  • Louis Beal
  • Marnik Bercx
  • Peter Blaha
  • Stefan Blügel
  • Jens Bröder
  • Martin Callsen
  • Stefaan Cottenier
  • Augustin Degomme
  • Vladimir Dikan
  • Kristjan Eimre
  • Espen Flage-Larsen
  • Marco Fornari
  • Alberto Garcia
  • Luigi Genovese
  • Matteo Giantomassi
  • Sebastian P. Huber
  • Henning Janssen
  • Georg Kastlunger
  • Matthias Krack
  • Georg Kresse
  • Thomas D. Kühne
  • Kurt Lejaeghere
  • Georg K. H. Madsen
  • Martijn Marsman
  • Nicola Marzari
  • Gregor Michalicek
  • Hossein Mirhosseini
  • Tiziano M. A. Müller
  • Guido Petretto
  • Chris J. Pickard
  • Samuel Poncé
  • Gian-Marco Rignanese
  • Oleg Rubel
  • Michael Sluydts
  • Danny E. P. Vanpoucke
  • Sudarshan Vijay
  • Michael Wolloch
  • Daniel Wortmann
  • AliaksandrV. Yakutovich
  • Jusong Yu
  • Austin Zadoks
  • Bonan Zhu
  • Giovanni Pizzi

Externe Organisationseinheiten

  • Institut de Ciència de Materials de Barcelona
  • Université Grenoble Alpes
  • Ecole Polytechnique Federale de Lausanne, Switzerland
  • Technische Universität Wien
  • Forschungszentrum Jülich GmbH
  • Universität Gent
  • Academia Sinica, Taipei
  • Norwegian EuroHPC Competence Center
  • Central Michigan University
  • KU Leuven
  • Technical University of Denmark
  • Paul Scherrer Institut
  • Universität Wien
  • VASP Software GmbH
  • Helmholtz Zentrum Dresden-Rossendorf
  • Universität Paderborn
  • OCAS NV/ArcelorMittal Global R&D Gent
  • HPE HPC EMEA Research Lab
  • University of Cambridge
  • Tohoku University, Sendai
  • McMaster University Canada
  • ePotentia, Deurne
  • Hasselt University
  • Empa - Swiss Federal Laboratories for Materials Science and Technology, Dübendorf
  • University College London
  • The Faraday Institution, Didcot

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.

Details

OriginalspracheEnglisch
Seitenumfang14
FachzeitschriftNature Reviews. Physics (e-only)
Jahrgang2023
Ausgabenummer??? Stand: 27. November 2023
DOIs
StatusVeröffentlicht - 14 Nov. 2023