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First-principles investigation of monatomic gold wires under tension 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2020, 卷号: 171, 页码: 7
Authors:  He, Lianhua;  Liu, Fang;  Li, Ju;  Rignanese, Gian-Marco;  Zhou, Aihui
Favorite  |  View/Download:18/0  |  Submit date:2020/05/24
First-principles calculations  Gold nanowires  Phonons  Kohn anomalies  Peierls instability  
A parallel orbital-updating based plane-wave basis method for electronic structure calculations 期刊论文
JOURNAL OF COMPUTATIONAL PHYSICS, 2017, 卷号: 348, 页码: 482-492
Authors:  Pan, Yan;  Dai, Xiaoying;  de Gironcoli, Stefano;  Gong, Xin-Gao;  Rignanese, Gian-Marco;  Zhou, Aihui
Favorite  |  View/Download:24/0  |  Submit date:2018/07/30
Density functional theory  Electronic structure  Plane-wave  Parallel orbital-updating