Theoretical methods for excited state dynamics of molecules and molecular aggregates

作     者：SHI Qiang CHEN Hui 

作者机构：Beijing National Laboratory for Molecular Science (BNLMS)Institute of ChemistryChinese Academy of Sciences 

出 版 物：《Science China Chemistry》 (中国科学（化学英文版）)

年 卷 期：2013年第56卷第9期

页      面：1271-1276页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0702[理学-物理学] 

基　　金：the National Natural Science Foundation of China (21290194) 

主　　题：excited state dynamics molecular aggregates effective Hamiltonian models mixed quantum-classical dynamics 

摘      要：This contribution provides a summary of proposed theoretical and computational studies on excited state dynamics in molecular aggregates, as an important part of the National Natural Science Foundation (NNSF) Major Project entitled Theoretical study of the low-lying electronic excited state for molecular aggregates. This study will focus on developments of novel methods to simulate excited state dynamics of molecular aggregates, with the aim of understanding several important chemical physics processes, and providing a solid foundation for predicting the opto-electronic properties of organic functional materials and devices. The contents of this study include: (1) The quantum chemical methods for electronic excited state and electronic couplings targeted for dynamics in molecular aggregates; (2) Methods to construct effective Hamiltonian models, and to solve their dynamics using system-bath approaches; (3) Non-adiabatic mixed quantum-classic methods targeted for molecular aggregates; (4) Theoretical studies of charge and energy transfer, and related spectroscopic phenomena in molecular aggregates.