An efficient first-principle approach for electronic structures calculations of nanomaterials
Gao B(高斌); Gao, B; Jiang, J; Liu, K; Wu, ZY; Lu, W; Luo, Y; Wu ZY(吴自玉)
刊名JOURNAL OF COMPUTATIONAL CHEMISTRY
2008
卷号29期号:3页码:434-444
关键词nanomaterials density functional theory electronic structures carbon nanotubes diamondoids
学科分类Chemistry
DOI10.1002/jcc.20799
通讯作者[Gao, Bin ; Jiang, Jun ; Liu, Kai ; Luo, Yi] Royal Inst Technol, Dept Theoret Chem, S-10691 Stockholm, Sweden ; [Gao, Bin ; Wu, Ziyu] Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China ; [Jiang, Jun ; Lu, Wei] Chinese Acad Sci, Natl Lab Infrared Phys, Shanghai Inst Tech Phys, Beijing 100864, Peoples R China
文章类型Article
英文摘要An efficient parallel implementation has been realized for a recently proposed central insertion scheme (Jiang, Liu, Lu, Luo. J Chem Phys 2006,124,214711; J Chem Phys 2006,125, 149902) that allows to calculate electronic structures of nanomaterials at various density functional theory levels. It has adopted the sparse-matrix format for Fock/Kohn-Sham and overlap matrices, as well as a combination of implicitly restarted Arnoldi methods (IRAM) and spectral transformation for computing selected eigenvalues/eigenvectors. A systematic error analysis and control for the proposed method has been provided based on a strict mathematical basis. The efficiency and applicability of the new implementation have been demonstrated by calculations of electronic structures of two different nanomaterials consisting of one hundred thousand electrons.
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
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语种英语
WOS记录号WOS:000252864500011
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被引频次:10[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/237466
专题中国科学院高能物理研究所_多学科研究中心_期刊论文
作者单位中国科学院高能物理研究所
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Gao B,Gao, B,Jiang, J,et al. An efficient first-principle approach for electronic structures calculations of nanomaterials[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2008,29(3):434-444.
APA 高斌.,Gao, B.,Jiang, J.,Liu, K.,Wu, ZY.,...&吴自玉.(2008).An efficient first-principle approach for electronic structures calculations of nanomaterials.JOURNAL OF COMPUTATIONAL CHEMISTRY,29(3),434-444.
MLA 高斌,et al."An efficient first-principle approach for electronic structures calculations of nanomaterials".JOURNAL OF COMPUTATIONAL CHEMISTRY 29.3(2008):434-444.
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