Density functional theory calculations can be carried out with different levels of accuracy, forming a hierarchy that is often represented by the rungs of a ladder. Now a new method has been developed that significantly improves the accuracy of the 'third rung' when calculating the properties of diversely bonded systems.
This is a preview of subscription content, access via your institution
Relevant articles
Open Access articles citing this article.
-
Effect of exchange-correlation functionals on the estimation of migration barriers in battery materials
npj Computational Materials Open Access 22 July 2022
-
Origin of band gaps in 3d perovskite oxides
Nature Communications Open Access 10 April 2019
Access options
Subscribe to this journal
Receive 12 print issues and online access
$259.00 per year
only $21.58 per issue
Buy this article
- Purchase on Springer Link
- Instant access to full article PDF
Prices may be subject to local taxes which are calculated during checkout
© CHRISTINA REICHL PHOTOGRAPHY/GETTY
References
Sun, J. et al. Nat. Chem. 8, 831–836 (2016).
Kohn, W. Rev. Mod. Phys. 71, 1253 (1999).
Becke, A. D. J. Chem. Phys. 98, 5648 (1993).
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Car, R. Fixing Jacob's ladder. Nature Chem 8, 820–821 (2016). https://doi.org/10.1038/nchem.2605
Published:
Issue Date:
DOI: https://doi.org/10.1038/nchem.2605
