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

Name: Replication Data for: Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals
Creator: CERMICS, ENPC and Inria, MATHERIALS; LAMFA, Université de Picardie Jules Verne; IANS-NMH, University of Stuttgart; CNRS and LMB, Université de Bourgogne Franche-Comté
Published: 2024-09-06 00:00:00
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DaRUS2024-09-06 更新2026-04-16 收录

下载链接：

https://darus.uni-stuttgart.de/citation?persistentId=doi:10.18419/darus-4469

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资源简介：

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.

提供机构：

CERMICS, ENPC and Inria, MATHERIALS; LAMFA, Université de Picardie Jules Verne; IANS-NMH, University of Stuttgart; CNRS and LMB, Université de Bourgogne Franche-Comté

创建时间：

2024-01-01