Reproducibility in density functional theory calculations of solids

Abstract

A comparison of DFT methods Density functional theory (DFT) is now routinely used for simulating material properties. Many software packages are available, which makes it challenging to know which are the best to use for a specific calculation. Lejaeghere et al. compared the calculated values for the equation of states for 71 elemental crystals from 15 different widely used DFT codes employing 40 different potentials (see the Perspective by Skylaris). Although there were variations in the calculated values, most recent codes and methods converged toward a single value, with errors comparable to those of experiment. Science , this issue p. 10.1126/science.aad3000 ; see also p. 1394

Keywords

Affiliated Institutions

• Max Planck Institute of Microstructure Physics DE
• Institut Nanosciences et Cryogénie FR
• Harvard University US
• Los Alamos National Laboratory US
• UCLouvain BE
• Scuola Internazionale Superiore di Studi Avanzati IT
• Sorbonne Université FR
• Istituto Universitario di Studi Superiori di Pavia IT
• Fritz Haber Institute of the Max Planck Society DE
• University of California, Davis US
• Duke University US
• Wake Forest University US
• Technische Universität Dresden DE
• Centre National de la Recherche Scientifique FR
• Humboldt-Universität zu Berlin DE
• CEA Grenoble FR
• Institut de Recherche pour le Développement FR
• Jülich Aachen Research Alliance DE
• Rutherford Appleton Laboratory GB
• Technical University of Denmark DK
• Institut de minéralogie, de physique des matériaux et de cosmochimie FR
• Uppsala University SE
• University of California, Santa Barbara US
• University of Basel CH
• Durham University GB
• Science and Technology Facilities Council GB
• Harbin Institute of Technology CN
• TU Wien AT
• Commissariat à l'Énergie Atomique et aux Énergies Alternatives FR
• University of Udine IT
• University of Cambridge GB
• University of Luxembourg LU
• Aalto University FI
• National Research Council IT
• CEA DAM Île-de-France FR
• University of Oxford GB
• École Polytechnique Fédérale de Lausanne CH
• Material Measurement Laboratory US
• University of Vienna AT
• Ghent University BE
• Université Grenoble Alpes FR
• Leibniz Institute for Solid State and Materials Research DE
• Istituto Officina dei Materiali IT
• National Institute of Standards and Technology US
• University of York GB
• Royal Holloway University of London GB
• Forschungszentrum Jülich DE
• Rutgers, The State University of New Jersey US
• The University of Tokyo JP
• Radboud University Nijmegen NL

Related Publications