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

DOI

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.

Identifier
DOI https://doi.org/10.18419/darus-4469
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/darus-4469
Provenance
Creator Bordignon, Andrea; Cances, Eric ORCID logo; Dusson, Geneviève ORCID logo; Kemlin, Gaspard ORCID logo; Lainez Reyes, Rafael ORCID logo; Stamm, Benjamin (ORCID: 0000-0003-3375-483X)
Publisher DaRUS
Contributor Kemlin, Gaspard; Lainez Reyes, Rafael
Publication Year 2024
Funding Reference ERC Grant Agreement EMC2 No. 810367 ; ANR ANR-15-IDEX-0003 ; DFG 516782692 ; DFG EXC 2075 - 390740016
Rights info:eu-repo/semantics/openAccess
OpenAccess true
Contact Kemlin, Gaspard (LAMFA, Université de Picardie Jules Verne); Lainez Reyes, Rafael (IANS-NMH, University of Stuttgart)
Representation
Resource Type Dataset
Format application/gzip
Size 199237630
Version 1.0
Discipline Chemistry; Mathematics; Natural Sciences; Physics