Local configuration interaction single excitation approach: Application to singlet and triplet excited states structure for conjugated chains
文献类型：期刊论文
| 作者 | Li, Qingxu; Li, Qikai; Shuai, Zhigang |
| 刊名 | SYNTHETIC METALS
 |
| 出版日期 | 2008-06-01 |
| 卷号 | 158期号:8-9页码:330-335 |
| 关键词 | Local Configuration Interaction Excited States Structure Conjugated Polymers Singlet And Triplet Splittings |
| ISSN号 | 0379-6779 |
| DOI | 10.1016/j.synthmet.2008.02.002 |
| 英文摘要 | A local configuration interaction single (LCIS) excitations approach is implemented and applied to investigate the electronic excited states of extended conjugated polyenes up to 400 carbons within the semi-empirical Pariser-Part-Pople (PPP) model. Numerical results show that the LCIS approach can reproduce well the canonical CIS results with much less computational costs. The dimension of the Hamiltonian matrix scales linearly in LCIS approach, comparing to quadratic scaling with canonical orbitals. Calculations for the lowest singlet excitation energy and the singlet-triplet splittings up to system with 400 carbons are demonstrated to saturate at about 100 carbons for polyene chain. (C) 2008 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000257790800004 |
| 出版者 | ELSEVIER SCIENCE SA |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/64233]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Shuai, Zhigang |
| 作者单位 | Chinese Acad Sci, Inst Phys, BNLMS, Key Lab Organ Solids, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Qingxu,Li, Qikai,Shuai, Zhigang. Local configuration interaction single excitation approach: Application to singlet and triplet excited states structure for conjugated chains[J]. SYNTHETIC METALS,2008,158(8-9):330-335. |
| APA | Li, Qingxu,Li, Qikai,&Shuai, Zhigang.(2008).Local configuration interaction single excitation approach: Application to singlet and triplet excited states structure for conjugated chains.SYNTHETIC METALS,158(8-9),330-335. |
| MLA | Li, Qingxu,et al."Local configuration interaction single excitation approach: Application to singlet and triplet excited states structure for conjugated chains".SYNTHETIC METALS 158.8-9(2008):330-335. |
入库方式： OAI收割
来源：化学研究所
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