Numerical quality control for DFT-based materials databases

Numerical quality control for DFT-based materials databases

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, f...

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Bibliographic Details
Main Authors: Christian Carbogno, Kristian Sommer Thygesen, Björn Bieniek, Claudia Draxl, Luca M. Ghiringhelli, Andris Gulans, Oliver T. Hofmann, Karsten W. Jacobsen, Sven Lubeck, Jens Jørgen Mortensen, Mikkel Strange, Elisabeth Wruss, Matthias Scheffler
Format: Article
Language:English
Published: Nature Portfolio 2022-04-01
Series:npj Computational Materials
Online Access:https://doi.org/10.1038/s41524-022-00744-4

Internet

https://doi.org/10.1038/s41524-022-00744-4

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