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

作　　者：SHUAI ZhiGang LIU WenJian LIANG WanZhen SHI Qiang CHEN Hui 

机构地区：[1]MOE Key Laboratory of Organic Optoelectronics and Molecular Engineering,Department of Chemistry,Tsinghua University [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 [3]Department of Chemistry,Xiamen University [4]Beijing National Laboratory for Molecular Science (BNLMS),Institute of Chemistry,Chinese Academy of Sciences

出　　处：《Science China Chemistry》2013年第9期1258-1262,共5页中国科学（化学英文版）

基　　金：the National Natural Science Foundation of China (21290190)

摘　　要：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.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.

关 键 词：linear scaling TDDFT relativistic TDDFT excited-state dynamics theory molecular aggregates opto-electronic properties for organic materials charge mobility and exciton diffusion 

分 类 号：O561[理学—原子与分子物理]