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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  
Plane wave methods for quantum eigenvalue problems of incommensurate systems 期刊论文
JOURNAL OF COMPUTATIONAL PHYSICS, 2019, 卷号: 384, 页码: 99-113
Authors:  Zhou, Yuzhi;  Chen, Huajie;  Zhou, Aihui
Favorite  |  View/Download:42/0  |  Submit date:2019/12/13
Incommensurate system  Quantum eigenvalue problem  Plane wave  Density functional theory  
A SEMISMOOTH NEWTON METHOD FOR SEMIDEFINITE PROGRAMS AND ITS APPLICATIONS IN ELECTRONIC STRUCTURE CALCULATIONS 期刊论文
SIAM JOURNAL ON SCIENTIFIC COMPUTING, 2018, 卷号: 40, 期号: 6, 页码: A4131-A4157
Authors:  Li, Yongfeng;  Wen, Zaiwen;  Yang, Chao;  Yuan, Ya-Xiang
Favorite  |  View/Download:41/0  |  Submit date:2019/03/05
semidefinite programming  ADMM  semismooth Newton method  electronic structure calculation  two-body reduced density matrix  
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:44/0  |  Submit date:2018/07/30
Density functional theory  Electronic structure  Plane-wave  Parallel orbital-updating  
A CONJUGATE GRADIENT METHOD FOR ELECTRONIC STRUCTURE CALCULATIONS 期刊论文
SIAM JOURNAL ON SCIENTIFIC COMPUTING, 2017, 卷号: 39, 期号: 6, 页码: A2702-A2740
Authors:  Dai, Xiaoying;  Liu, Zhuang;  Zhang, Liwei;  Zhou, Aihui
Favorite  |  View/Download:36/0  |  Submit date:2018/07/30
conjugate gradient method  density functional theory  electronic structure  optimization  
FINITE VOLUME DISCRETIZATIONS FOR EIGENVALUE PROBLEMS WITH APPLICATIONS TO ELECTRONIC STRUCTURE CALCULATIONS 期刊论文
MULTISCALE MODELING & SIMULATION, 2011, 卷号: 9, 期号: 1, 页码: 208-240
Authors:  Dai, Xiaoying;  Gong, Xingao;  Yang, Zhang;  Zhang, Dier;  Zhou, Aihui
Favorite  |  View/Download:27/0  |  Submit date:2018/07/30
eigenvalue  electronic structure  finite element  finite volume  high order  symmetric  
Numerical approximations of a nonlinear eigenvalue problem and applications to a density functional model 期刊论文
MATHEMATICAL METHODS IN THE APPLIED SCIENCES, 2010, 卷号: 33, 期号: 14, 页码: 1723-1742
Authors:  Chen, Huajie;  Gong, Xingao;  Zhou, Aihui
Favorite  |  View/Download:26/0  |  Submit date:2018/07/30
eigenvalue  Galerkin discretization  nonlinear  numerical approximation  density functional  orbital-free  
Parallel Mesh Refinement of Higher Order Finite Elements for Electronic Structure Calculations 期刊论文
COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 2008, 卷号: 4, 期号: 5, 页码: 1086-1105
Authors:  Zhang, Dier;  Zhou, Aihui;  Gong, Xin-Gao
Favorite  |  View/Download:29/0  |  Submit date:2018/07/30
Tetrahedral mesh  adaptive mesh refinement  parallel algorithms  electronic structure calculations  
Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh 期刊论文
PHYSICS LETTERS A, 2008, 卷号: 372, 期号: 30, 页码: 5071-5076
Authors:  Zhang, Dier;  Shen, Lihua;  Zhou, Aihui;  Gong, Xin-Gao
Favorite  |  View/Download:37/0  |  Submit date:2018/07/30
finite element method  electronic structure calculations