Dataset

Replication Data for: Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals

Data for reproducibility of the numerical simulations of the research paper "Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals". The .zip file contains everything needed to generate the plots shown in the paper, as well as the code to run your own simulations with the bounds derived in the paper, using the Julia software DFTK.jl. You just have to extract the tar file from this repository to access the files and the associated README.md.

Chemical Info

Data and Resources

Metadata Information

Field Value
DOI https://doi.org/10.18419/DARUS-4469
License URL
Source https://doi.org/10.18419/DARUS-4469
Version
Author Bordignon, Andrea, Cances, Eric, Dusson, Geneviève, Kemlin, Gaspard, Lainez Reyes, Rafael, Stamm, Benjamin
Maintainer DaRUS
Language
MetadataPublished
Related Molecule
Field Value
No additional information available for this Dataset.
Data-Source Molecule ID Data-Source
The data in this table is sourced from UniChem at EBI.