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AN ORTHOGONALIZATION-FREE PARALLELIZABLE FRAMEWORK FOR ALL-ELECTRON CALCULATIONS IN DENSITY FUNCTIONAL THEORY 期刊论文
SIAM JOURNAL ON SCIENTIFIC COMPUTING, 2022, 卷号: 44, 期号: 3, 页码: B723-B745
作者:  Gao, Bin;  Hu, Guanghu;  Kuang, Yang;  Liu, Xin
收藏  |  浏览/下载：98/0  |  提交时间：2023/02/07
Key words  density functional theory  all-electron calculations  total energy minimization  orthogonalization-free  scalability  
A parallel orbital-updating based optimization method for electronic structure calculations 期刊论文
JOURNAL OF COMPUTATIONAL PHYSICS, 2021, 卷号: 445, 页码: 17
作者:  Dai, Xiaoying;  Liu, Zhuang;  Zhang, Xin;  Zhou, Aihui
收藏  |  浏览/下载：100/0  |  提交时间：2022/04/02
Density functional theory  Electronic structure calculations  Kohn-Sham energy functional minimization problem  Parallel orbital-updating  Optimization method  
Incompressible inhomogeneous fluids in bounded domains of R-3 with bounded density 期刊论文
JOURNAL OF FUNCTIONAL ANALYSIS, 2020, 卷号: 278, 期号: 5, 页码: 36
作者:  Farwig, Reinhard;  Qian, Chenyin;  Zhang, Ping
收藏  |  浏览/下载：133/0  |  提交时间：2020/05/24
Incompressible inhomogeneous fluid  Bounded domain  Bounded density  Existence and uniqueness  
First-principles investigation of monatomic gold wires under tension 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2020, 卷号: 171, 页码: 7
作者:  He, Lianhua;  Liu, Fang;  Li, Ju;  Rignanese, Gian-Marco;  Zhou, Aihui
收藏  |  浏览/下载：119/0  |  提交时间：2020/05/24
First-principles calculations  Gold nanowires  Phonons  Kohn anomalies  Peierls instability  
GRADIENT FLOW BASED KOHN-SHAM DENSITY FUNCTIONAL THEORY MODEL 期刊论文
MULTISCALE MODELING & SIMULATION, 2020, 卷号: 18, 期号: 4, 页码: 1621-1663
作者:  Dai, Xiaoying;  Wang, Qiao;  Zhou, Aihui
收藏  |  浏览/下载：121/0  |  提交时间：2021/04/26
density functional theory  dynamical system  gradient flow  orthogonality preserving  eigenvalue problem  energy minimization