ICCAS OpenIR
Local configuration interaction single excitation approach: Application to singlet and triplet excited states structure for conjugated chains
Li, Qingxu; Li, Qikai; Shuai, Zhigang
2008-06-01
Source PublicationSYNTHETIC METALS
ISSN0379-6779
Volume158Issue:8-9Pages:330-335
AbstractA 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.
KeywordLocal Configuration Interaction Excited States Structure Conjugated Polymers Singlet And Triplet Splittings
DOI10.1016/j.synthmet.2008.02.002
Indexed BySCI
Language英语
WOS IDWOS:000257790800004
PublisherELSEVIER SCIENCE SA
Citation statistics
Cited Times:14[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/64234
Collection中国科学院化学研究所
Corresponding AuthorShuai, Zhigang
AffiliationChinese Acad Sci, Inst Phys, BNLMS, Key Lab Organ Solids, Beijing 100080, Peoples R China
Recommended Citation
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.
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