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中国科学院数学与系统科学研究院机构知识库
KMS Of Academy of mathematics and systems sciences, CAS
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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
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View/Download:22/0
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Submit date:2022/04/02
Density functional theory
Electronic structure calculations
Kohn-Sham energy functional minimization problem
Parallel orbital-updating
Optimization method
Two-Grid Based Adaptive Proper Orthogonal Decomposition Method for Time Dependent Partial Differential Equations
期刊论文
JOURNAL OF SCIENTIFIC COMPUTING, 2020, 卷号: 84, 期号: 3, 页码: 27
Authors:
Dai, Xiaoying
;
Kuang, Xiong
;
Xin, Jack
;
Zhou, Aihui
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View/Download:62/0
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Submit date:2020/10/12
Proper orthogonal decomposition
Galerkin projection
Error indicator
Adaptive
Two grid
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
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Submit date:2021/04/26
density functional theory
dynamical system
gradient flow
orthogonality preserving
eigenvalue problem
energy minimization
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
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View/Download:54/0
  |  
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
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Submit date:2018/07/30
conjugate gradient method
density functional theory
electronic structure
optimization
第一原理实空间并行自适应计算程序设计原理
期刊论文
中国科学信息科学, 2016, 卷号: 46, 期号: 10, 页码: 1421
Authors:
戴小英
;
周爱辉
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View/Download:31/0
  |  
Submit date:2020/01/10
Convergence and quasi-optimal complexity of adaptive finite element computations for multiple eigenvalues
期刊论文
IMA JOURNAL OF NUMERICAL ANALYSIS, 2015, 卷号: 35, 期号: 4, 页码: 1934-1977
Authors:
Dai, Xiaoying
;
He, Lianhua
;
Zhou, Aihui
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Submit date:2018/07/30
adaptive finite element
a posteriori error estimator
convergence rate
complexity
multiple eigenvalue
电子结构计算的有限元方法
期刊论文
中国科学化学, 2015, 卷号: 45, 期号: 8, 页码: 800
Authors:
戴小英
;
周爱辉
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  |  
Submit date:2020/01/10
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
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View/Download:33/0
  |  
Submit date:2018/07/30
eigenvalue
electronic structure
finite element
finite volume
high order
symmetric
Convergence and optimal complexity of adaptive finite element eigenvalue computations
期刊论文
NUMERISCHE MATHEMATIK, 2008, 卷号: 110, 期号: 3, 页码: 313-355
Authors:
Dai, Xiaoying
;
Xu, Jinchao
;
Zhou, Aihui
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View/Download:34/0
  |  
Submit date:2018/07/30