Supporting Data and Code to illustrate Finite Size Scaling of Constant Charge Energetics
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下载链接：
https://edmond.mpg.de/citation?persistentId=doi:10.17617/3.6W6BGK
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资源简介：
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)
提供机构：
Edmond
创建时间：
2023-12-01
