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cond-mat.mtrl-sci2020★ 65 cited
Accurate Deep Potential model for the Al-Cu-Mg alloy in the full concentration space
Wanrun Jiang, Yuzhi Zhang, Linfeng Zhang +1
Combining first-principles accuracy and empirical-potential efficiency for the description of the potential energy surface (PES) is the philosopher's stone for unraveling the natur…
cond-mat.mtrl-sci2016★ 2 cited
The self-consistent charge density functional tight-binding (DFTB) theory study of carbon adatoms using tuned Hubbard U parameters
Jia Wang, Xing Dai, Wanrun Jiang +2
The self-consistent charge density functional tight-binding (DFTB) theory is a useful tool for realizing the electronic structures of large molecular complex systems. In this study…