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JARVIS-DFT
JARVIS-DFT（联合自动化集成模拟资源库-密度泛函理论数据集）
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创建时间：
2020-07-07
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
Molecular dynamics simulation of radiation damage cascades in diamond (Dataset 2)
Radiation damage cascades in diamond are studied by molecular dynamics simulations employing the Environment Dependent Interaction Potential for carbon. Primary knock-on atom (PKA) energies up to 2.5
NIAID Data Ecosystem70
Materials Data on MgMn2O4 by Materials Project
MgMn2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to
Mendeley Data2024-01-31 更新40
Materials Data on Li2MnO2F 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90
Data for article: Structure of Nanochannel Entrances in Stopcock-Functionalized Zeolite L Composites
Supporting material for article: Structure of Nanochannel Entrances in Stopcock-Functionalized Zeolite L Composites- Detailed description of the computational procedure - Additional figures of the fun
DataCite Commons2020-09-04 更新70
