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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
Authors:  Dai, Xiaoying;  Liu, Zhuang;  Zhang, Xin;  Zhou, Aihui
Favorite  |  View/Download:12/0  |  Submit date:2022/04/02
Density functional theory  Electronic structure calculations  Kohn-Sham energy functional minimization problem  Parallel orbital-updating  Optimization method  
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
Authors:  Dai, Xiaoying;  Wang, Qiao;  Zhou, Aihui
Favorite  |  View/Download:28/0  |  Submit date:2021/04/26
density functional theory  dynamical system  gradient flow  orthogonality preserving  eigenvalue problem  energy minimization  
ON THE ANALYSIS OF THE DISCRETIZED KOHN-SHAM DENSITY FUNCTIONAL THEORY 期刊论文
SIAM JOURNAL ON NUMERICAL ANALYSIS, 2015, 卷号: 53, 期号: 4, 页码: 1758-1785
Authors:  Liu, Xin;  Wen, Zaiwen;  Wang, Xiao;  Ulbrich, Michael;  Yuan, Yaxiang
Favorite  |  View/Download:24/0  |  Submit date:2018/07/30
Kohn-Sham total energy minimization  Kohn-Sham equation  self-consistent field iteration  nonlinear eigenvalue problem