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JARVIS-DFT
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创建时间：
2020-10-25
相关数据集
Evaluation of point-core approximation effect on the positron energy levels in diamond structure solids
这篇文章的主要内容是评估所谓的“点心”近似对金刚石固体结构中正电子能级、正电子寿命等参数的影响，其核心是利用赝势平面波方法计算正电子相关波函数等。文章给出了主要的数据图，但没有给出计算这些参数所涉及的重要过程数据，如金刚石结构的中构成原子核心电子密度、价电子密度等。这个数据集即给出文章中未给出的重要的过程数据。
DataCite Commons2025-02-02 更新110
Materials Data on Li2Mn3NiO8 by Materials Project
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For
DataCite Commons2021-02-04 更新30
Atomic energy densities from the multiple radii functional (MRF)
This dataset contains exchange-correlation energy densities in the gauge of the electrostatic potential for various atomic systems, all in atomic units. The first column represents the distance from t
Zenodo2023-01-27 更新20
Materials Data on KMnP3HO10 by Materials Project
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For
DataCite Commons2021-02-04 更新30
