Dresden 2017 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 65: Topical session: Data driven materials design - uncertainty approaches

MM 65.2: Vortrag

Donnerstag, 23. März 2017, 16:00–16:15, BAR 205

Numerical Quality Control for DFT–based Materials DatabasesC. Carbogno1, K. S. Thygesen2, •B. Bieniek1, C. Draxl4, L. Ghiringhelli1, A. Gulans4, O. T. Hofmann3, K. W. Jacobsen2, S. Lubeck4, J. J. Mortensen2, M. Strange2, E. Wruss3, and M. Scheffler11FHI Berlin, Germany — 2DTU, Lyngby, Denmark — 3TU Graz, Austria — 4HU Berlin, Germany

Electronic-structure theory has become an invaluable tool in materials science. Still, the precision of different approaches has only recently been scrutinized thoroughly (for the PBE functional) using extremely accurate numerical settings [1]. Little is known, however, about code- and method-specific deviances and error bars that arise under numerical settings commonly used in actual calculations. We shed light on this issue by systematically investigating the deviances in total and relative energies as function of typical settings for basis sets, k-grids, etc. for 71 elemental [1] and 81 binary solids in four different electronic–structure codes. On the basis of the observed trends, we propose analytical models for the estimation of error bars. They are also cross-validated using data obtained from the NoMaD Repository [2]. Eventually, we discuss the extensibility of our approach towards more complex materials properties, e.g., band gaps, and its general applicability in the context of computational materials databases.

This work received funding from The Novel Materials Discovery (NOMAD) Laboratory, a European Center of Excellence.

[1] K. Lejaeghere et al., Science 351 (2016).

[2] https://nomad-repository.eu

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