Data and Scripts for "Accelerating Equilibration in First-Principles Molecula...
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# Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory" This dataset contains data and...
# 用于《基于无轨道密度泛函理论(Orbital-Free Density Functional Theory)加速第一性原理分子动力学(First-Principles Molecular Dynamics)平衡过程》的数据集与脚本 本数据集包含数据及……



