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中文摘要：
功能有机分子与聚合物材料与分子-纳米器件将成为本世纪信息科学与技术的重要突破口。由于具有与无机体系完全不同的原理，缺少系统的、可靠的和有效的理论方法，阻碍了该领域的发展，并且长期以来对许多基本问题存在各种争论。分子材料的功能主要由其激发态过程所控制，而分子和纳米结构器件还与其载流子的状态以及与电极相互作用决定。其理论描述的困难在于关联与无序。本申请项目提出发展功能有机分子与聚合物的多体理论方法，并应用于处理激发态与输运问题，特别是耦合簇运动方程方法(Coupled Cluster Equation of Motion)和密度矩阵重正化群方法，处理较大分子体系；针对这些体系的光电功能，研究激发态与激发态的转移、非线性响应和载流子非平衡输运。
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期刊论文
Singlet-Triplet Splittings and Their Relevance to the Spin-Dependent Exciton Formation in Light-Emit
Two-Photon Absorption Properties of Iron(II) and Ruthenium(II) Tris-Chelate Complexes of 2,2(:4,4((:
Coupled-cluster equation of motion study for the electronic and optical properties of conjugated sys
Tuning the Energy Level, Photophysical and Electroluminescent Properties of Heavy Metal Complexes by
High Two-Photon Cross-sections in Bis(diarylaminostyryl) chromophores with Electron-rich Heterocycle
Towards quantitative prediction of molecular luminescence quantum efficiency: role of Duschinsky rot
Effects of Donor/Acceptor Strengths on the Multi-Photon Absorption: An EOM/CCSD Correction Vector St
Structures, Electronic States, Photoluminescence, and Carrier Transport Properties of 1,1-Disubstitu
Theoretical design of light-emitting polymers – substitution effects of excited state ordering of po
Structure–properties relationships for three-photon absorption in stilbene based dipolar and quadrup
Correction vector method for three-photon absorption: effects of pi-conjugation in extended rylenebi
Structure to property relationships for Multi-photon Absorption in Covalently linked Porphyrin Dimer
Local configuration interaction single excitation approach: application to singlet and triplet excit
A direct truncation method for finding abundant exact solutions and application to the one-dimension
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