An efficient first-principle approach for electronic structures calculations of nanomaterials
文献类型：期刊论文
| 作者 | Gao B(高斌); Gao, B ; Jiang, J; Liu, K; Wu, ZY; Lu, W; Luo, Y; Wu ZY(吴自玉)
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| 刊名 | JOURNAL OF COMPUTATIONAL CHEMISTRY
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| 出版日期 | 2008 |
| 卷号 | 29期号:3页码:434-444 |
| 关键词 | nanomaterials density functional theory electronic structures carbon nanotubes diamondoids |
| 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 |
| 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. |
| 学科主题 | Chemistry |
| 类目[WOS] | Chemistry, Multidisciplinary |
| 研究领域[WOS] | Chemistry |
| 原文出处 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000252864500011 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/237466]  |
| 专题 | 高能物理研究所_多学科研究中心 高能物理研究所_实验物理中心 高能物理研究所_粒子天体物理中心 高能物理研究所_理论物理室 |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | 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. |
入库方式： OAI收割
来源：高能物理研究所
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