Numerical quality control for DFT-based materials databases

Carbogno C, Thygesen KS, Bieniek B, Draxl C, Ghiringhelli LM, Gulans A, Hofmann OT, Jacobsen KW, Lubeck S, Mortensen JJ, Strange M, Wruss E, Scheffler M (2022)

Publication Type: Journal article

Publication year: 2022

Journal

npj Computational Materials Nature Research

Book Volume: 8

Article Number: 69

Journal Issue: 1

DOI: 10.1038/s41524-022-00744-4

Abstract

Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages has only been scrutinized thoroughly not long ago, focusing on a specific task, namely selecting a popular density functional, and using unusually high, extremely precise numerical settings for investigating 71 monoatomic crystals1. Little is known, however, about method- and code-specific uncertainties that arise under numerical settings that are commonly used in practice. We shed light on this issue by investigating the deviations in total and relative energies as a function of computational parameters. Using typical settings for basis sets and k-grids, we compare results for 71 elemental1 and 63 binary solids obtained by three different electronic-structure codes that employ fundamentally different strategies. On the basis of the observed trends, we propose a simple, analytical model for the estimation of the errors associated with the basis-set incompleteness. We cross-validate this model using ternary systems obtained from the Novel Materials Discovery (NOMAD) Repository and discuss how our approach enables the comparison of the heterogeneous data present in computational materials databases.

Authors with CRIS profile

Luca Ghiringhelli

Involved external institutions

Fritz-Haber-Institut der Max-Planck-Gesellschaft (FHI) DE Germany (DE) Technical University of Denmark / Danmarks Tekniske Universitet (DTU) DK Denmark (DK) Humboldt-Universität zu Berlin DE Germany (DE) Technische Universität Graz AT Austria (AT)

How to cite

APA:

Carbogno, C., Thygesen, K.S., Bieniek, B., Draxl, C., Ghiringhelli, L.M., Gulans, A.,... Scheffler, M. (2022). Numerical quality control for DFT-based materials databases. npj Computational Materials, 8(1). https://doi.org/10.1038/s41524-022-00744-4

MLA:

Carbogno, Christian, et al. "Numerical quality control for DFT-based materials databases." npj Computational Materials 8.1 (2022).

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