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Dataset for "A shortcut to the thermodynamic limit for quantum many-body calculations of metals"

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DataCite Commons2024-11-05 更新2024-07-13 收录
下载链接:
https://iro.uiowa.edu/esploro/outputs/dataset/9984131978602771
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资源简介:
This data set contains text files and csv files with inputs and energy outputs for the coupled cluster singles and doubles (CCSD) and second-order Møller-Plesset perturbation theory (MP2) calculations run using VASP and our structure-factor twist averaging (sfTA) code. The run scripts, POSCARs, and twist angles used to run all systems presented in the paper have been included to allow reproduction of our calculations. The sfTA code inputs and outputs have also been included for all systems run in the paper.
提供机构:
University of Iowa
创建时间:
2021-10-11
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