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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:2/0  |  Submit date:2020/05/24
First-principles calculations  Gold nanowires  Phonons  Kohn anomalies  Peierls instability  
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:4/0  |  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:7/0  |  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
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科学与工程计算的方法和应用———基于国家自然科学基金创新研究群体项目研究成果的综述 期刊论文
中国科学基金, 2018, 卷号: 032, 期号: 002, 页码: 141
Authors:  曹礼群;  陈志明;  许志强;  袁亚湘;  张林波;  郑伟英;  周爱辉
Favorite  |  View/Download:7/0  |  Submit date:2020/01/10
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:8/0  |  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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conjugate gradient method  density functional theory  electronic structure  optimization  
Accelerating large partial EVD/SVD calculations by filtered block Davidson methods 期刊论文
SCIENCE CHINA-MATHEMATICS, 2016, 卷号: 59, 期号: 8, 页码: 1635-1662
Authors:  Zhou Yunkai;  Wang Zheng;  Zhou Aihui
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partial EVD/SVD  polynomial filter  rational filter  kernel  graph  
A singularity-based eigenfunction decomposition for Kohn-Sham equations 期刊论文
SCIENCE CHINA-MATHEMATICS, 2016, 卷号: 59, 期号: 8, 页码: 1623-1634
Authors:  Zhang Xin;  Zhou Aihui
Favorite  |  View/Download:4/0  |  Submit date:2018/07/30
decomposition  eigenfunction  Kohn-Sham equation  full-potential  regularity  singularity  
Recent developments in the ABINIT software package 期刊论文
COMPUTER PHYSICS COMMUNICATIONS, 2016, 卷号: 205, 页码: 106-131
Authors:  Gonze, X.;  Jollet, F.;  Araujo, F. Abreu;  Adams, D.;  Amadon, B.;  Applencourt, T.;  Audouze, C.;  Beuken, J. -M.;  Bieder, J.;  Bokhanchuk, A.;  Bousquet, E.;  Bruneval, F.;  Caliste, D.;  Cote, M.;  Dahm, F.;  Da Pieve, F.;  Delaveau, M.;  Di Gennaro, M.;  Dorado, B.;  Espejo, C.;  Geneste, G.;  Genovese, L.;  Gerossier, A.;  Giantomassi, M.;  Gillet, Y.;  Hamann, D. R.;  He, L.;  Jomard, G.;  Janssen, J. Laflamme;  Le Roux, S.;  Levitt, A.;  Lherbier, A.;  Liu, F.;  Lukacevic, I.;  Martin, A.;  Martins, C.;  Oliveira, M. J. T.;  Ponce, S.;  Pouillon, Y.;  Rangel, T.;  Rignanese, G. -M.;  Romero, A. H.;  Rousseau, B.;  Rubel, O.;  Shukri, A. A.;  Stankovski, M.;  Torrent, M.;  Van Setten, M. J.;  Van Troeye, B.;  Verstraete, M. J.;  Waroquiers, D.;  Wiktor, J.;  Xu, B.;  Zhou, A.;  Zwanziger, J. W.
Favorite  |  View/Download:7/0  |  Submit date:2018/07/30
First-principles calculation  Electronic structure  Density Functional Theory  Many-Body Perturbation Theory