2026-05-25T12:16:30Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:hh6me-td156 2026-01-15T11:43:06Z openaire_data community-mcarchive

Ploumhans, Bruno Herbst, Michael F. Ploumhans, Bruno Herbst, Michael F. 2026-01-15 <p>Density-functional theory (DFT) is a cornerstone of computational materials science. The Density-Functional Toolkit (DFTK) is a recent plane-wave DFT code, written with a flexible architecture and in a high-level language to facilitate development of new methods and support fundamental mathematical research on DFT. DFTK has been instrumental in a good dozen of recent papers, and its core DFT routines are considered stable. So far a systematic precision benchmark against other codes and approaches had not yet been performed. In this work, we apply the verification protocol established by E. Bosoni <em>et al.</em> [<em>Nat. Rev. Phys.</em> <strong>6</strong>, 45-58 (2024)] based on the AiiDA high-throughput engine, to validate the precision of DFTK against the existing all-electron and pseudopotential data. This record contains our results, as well as the scripts needed to reproduce them. Out of the 720 systems, DFTK achieves excellent agreement with the all-electron average (ε<0.06) on 181 systems and good-but-not-excellent agreement (0.06<=ε<0.2) on 329 systems. Comparing DFTK with Quantum ESPRESSO (QE@PW|PseudoDojo-v0.4), the agreement is excellent on 624 systems and good-but-not-excellent on 9 systems; the agreement is bad (ε>=0.2) for most systems in the lower right corner of the periodic table (elements: Te, I, Xe, Tl, Pb, Bi, Po, Rn) as well as Ba systems.</p> <div>We acknowledge and thank Yihan Wu for the initial versions of aiida-dftk and the DFTK support in aiida-common-workflows.</div> text/markdown application/octet-stream application/octet-stream application/zip https://doi.org/10.24435/materialscloud:9e-pb oai:materialscloud.org:hh6me-td156 mcid:2026.19 eng Materials Cloud https://doi.org/10.1038/s42254-023-00655-3 https://doi.org/10.21105/jcon.00069 https://renkulab.io/p/aiida/materials-cloud-archive/sessions/01JZAQ1T34GEE1S98BV1300FXY/start?archive_url=https://archive.materialscloud.org/api/records/hh6me-td156/files/acwf-verification_unaries-verification-PBE-v1_results_dftk.aiida/content https://renkulab.io/p/aiida/materials-cloud-archive/sessions/01JZAQ1T34GEE1S98BV1300FXY/start?archive_url=https://archive.materialscloud.org/api/records/hh6me-td156/files/acwf-verification_oxides-verification-PBE-v1_results_dftk.aiida/content https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:zr-09 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode DFT verification pseudopotentials automation equation of state Precision verification results data for DFTK@PW|PseudoDojo-v0.5 info:eu-repo/semantics/other