Supporting Data and Code to illustrate Finite Size Scaling of Constant Charge Energetics

Dataset

DOI

Contains data and code to plot the finite size scaling of the energy difference of a desorbed and an adsorbed proton in constant charge density functional theory calculations. requires ase > 3.22.1 (tested with ase 3.22.1, pandas 2.1.3, python 3.9.18)

Identifier
DOI	https://doi.org/10.17617/3.6W6BGK
Metadata Access	https://edmond.mpg.de/api/datasets/export?exporter=dataverse_json&persistentId=doi:10.17617/3.6W6BGK

Provenance
Creator	Nicolas G. Hörmann
Publisher	Edmond
Publication Year	2023
OpenAccess	true
Contact	hoermann(at)fhi-berlin.mpg.de

Representation
Language	English
Resource Type	Dataset
Version	1
Discipline	Other