How to verify the precision of density-functional-theory implementations via reproducible and universal workflows-Reference-Cited by-同舟云学术

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Published:2023-11-14 Issue:1 Volume:6 Page:45-58
ISSN:2522-5820
Container-title:Nature Reviews Physics
language:en
Short-container-title:Nat Rev Phys

Author:

Bosoni Emanuele^ORCID,Beal Louis,Bercx Marnik,Blaha Peter^ORCID,Blügel Stefan^ORCID,Bröder Jens^ORCID,Callsen Martin,Cottenier Stefaan^ORCID,Degomme Augustin,Dikan Vladimir,Eimre Kristjan^ORCID,Flage-Larsen Espen,Fornari Marco^ORCID,Garcia Alberto^ORCID,Genovese Luigi,Giantomassi Matteo^ORCID,Huber Sebastiaan P.^ORCID,Janssen Henning^ORCID,Kastlunger Georg^ORCID,Krack Matthias^ORCID,Kresse Georg^ORCID,Kühne Thomas D.^ORCID,Lejaeghere Kurt^ORCID,Madsen Georg K. H.,Marsman Martijn,Marzari Nicola^ORCID,Michalicek Gregor^ORCID,Mirhosseini Hossein,Müller Tiziano M. A.^ORCID,Petretto Guido,Pickard Chris J.^ORCID,Poncé Samuel,Rignanese Gian-Marco^ORCID,Rubel Oleg,Ruh Thomas^ORCID,Sluydts Michael,Vanpoucke Danny E. P.^ORCID,Vijay Sudarshan,Wolloch Michael^ORCID,Wortmann Daniel^ORCID,Yakutovich Aliaksandr V.,Yu Jusong^ORCID,Zadoks Austin,Zhu Bonan^ORCID,Pizzi Giovanni^ORCID

Publisher

Springer Science and Business Media LLC

Subject

General Physics and Astronomy

Link

https://www.nature.com/articles/s42254-023-00655-3.pdf

Reference83 articles.

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3. Pizzi, G., Cepellotti, A., Sabatini, R., Marzari, N. & Kozinsky, B. AiiDA: automated interactive infrastructure and database for computational science. Comput. Mater. Sci. 111, 218–230 (2016).

4. Huber, S. P. et al. AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance. Sci. Data 7, 300 (2020).

5. Ong, S. P. et al. Python Materials Genomics (pymatgen): a robust, open-source Python library for materials analysis. Comput. Mater. Sci. 68, 314–319 (2013).

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