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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
Authors:  Gao, Bin;  Hu, Guanghu;  Kuang, Yang;  Liu, Xin
Favorite  |  View/Download:99/0  |  Submit date: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
Authors:  Dai, Xiaoying;  Liu, Zhuang;  Zhang, Xin;  Zhou, Aihui
Favorite  |  View/Download:100/0  |  Submit date: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
Authors:  Farwig, Reinhard;  Qian, Chenyin;  Zhang, Ping
Favorite  |  View/Download:133/0  |  Submit date: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
Authors:  He, Lianhua;  Liu, Fang;  Li, Ju;  Rignanese, Gian-Marco;  Zhou, Aihui
Favorite  |  View/Download:119/0  |  Submit date: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
Authors:  Dai, Xiaoying;  Wang, Qiao;  Zhou, Aihui
Favorite  |  View/Download:121/0  |  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:106/0  |  Submit date:2019/12/13
Incommensurate system  Quantum eigenvalue problem  Plane wave  Density functional theory  
A mathematical aspect of Hohenberg-Kohn theorem 期刊论文
SCIENCE CHINA-MATHEMATICS, 2019, 卷号: 62, 期号: 1, 页码: 63-68
Authors:  Zhou, Aihui
Favorite  |  View/Download:133/0  |  Submit date:2019/03/05
density functional theory  electronic structure  unique continuation principle  Hohenberg-Kohn theorem  
amathematicalaspectofhohenbergkohntheorem 期刊论文
中国科学数学英文版, 2019, 卷号: 062, 期号: 001, 页码: 63
Authors:  Aihui Zhou
Favorite  |  View/Download:145/0  |  Submit date:2020/01/10
A multilevel correction adaptive finite element method for Kohn-Sham equation 期刊论文
JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 卷号: 355, 页码: 436-449
Authors:  Hu, Guanghui;  Xie, Hehu;  Xu, Fei
Favorite  |  View/Download:155/0  |  Submit date:2018/07/30
Density functional theory  Kohn-Sham equation  Multilevel correction  Adaptive finite element method  
Introducing Membrane Transport Energy into the Design of Sustainable Chemicals against Cytotoxicity 期刊论文
ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 2018, 卷号: 6, 期号: 2, 页码: 2055-2061
Authors:  Shen, Longzhu Q.;  Nan, Ji;  Lu, Benzhuo
Favorite  |  View/Download:143/0  |  Submit date:2018/07/30
DFT  Cytotoxicity  Membrane  Finite element  Poisson Boltzmann  Geometry  Sustainability