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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:23/0  |  Submit date:2018/07/30
Density functional theory  Electronic structure  Plane-wave  Parallel orbital-updating  
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
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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
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finite element method  electronic structure calculations  
Finite element approximations for Schrodinger equations with applications to electronic structure computations 期刊论文
JOURNAL OF COMPUTATIONAL MATHEMATICS, 2008, 卷号: 26, 期号: 3, 页码: 310-323
Authors:  Gong, Xin-Gao;  Shen, Lihua;  Zhang, Dier;  Zhou, Aihui
Favorite  |  View/Download:11/0  |  Submit date:2018/07/30
error analysis  finite element  eigenvalue  quantum chemistry  Schrodinger equation  two-scale