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Theoretical study of the low-lying electronic excited states for molecular aggregates

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Abstract

We present here a brief summary of a National Natural Science Foundation Major Project entitled “Theoretical study of the low-lying electronic excited state for molecular aggregates”. The project focuses on theoretical investigation of the electronic structures and dynamic processes upon photo- and electric-excitation for molecules and aggregates. We aim to develop reliable methodology to predict the optoelectronic properties of molecular materials related to the electronic excitations and to apply in the experiments. We identify two essential scientific challenges: (i) nature of intramolecular and intermolecular electronic excited states; (ii) theoretical description of the dynamic processes of the coupled motion of electronic excitations and nucleus. We propose the following four subjects of research: (i) linear scaling time-dependent density-functional theory and its application to open shell system; (ii) computational method development of electronic excited state for molecular aggregates; (iii) theoretical investigation of the time evolution of the excited state dynamics; (iv) methods to predict the optoelectronic properties starting from electronic excited state investigation for organic materials and experimental verifications.

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Authors and Affiliations

  1. MOE Key Laboratory of Organic Optoelectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, Beijing, 100084, China

    ZhiGang Shuai

  2. Beijing National Laboratory for Molecular Sciences (BNLMS), Institute of Theoretical and Computational Chemistry, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, and Center for Computational Science and Engineering, Peking University, Beijing, 100871, China

    WenJian Liu

  3. Department of Chemistry, Xiamen University, Xiamen, 361005, China

    WanZhen Liang

  4. Beijing National Laboratory for Molecular Science (BNLMS), Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100190, China

    Qiang Shi & Hui Chen

Authors
  1. ZhiGang Shuai
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  2. WenJian Liu
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  3. WanZhen Liang
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  4. Qiang Shi
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  5. Hui Chen
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Correspondence to ZhiGang Shuai.

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Shuai, Z., Liu, W., Liang, W. et al. Theoretical study of the low-lying electronic excited states for molecular aggregates. Sci. China Chem. 56, 1258–1262 (2013). https://doi.org/10.1007/s11426-013-4906-9

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  • DOI: https://doi.org/10.1007/s11426-013-4906-9

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