中文摘要：

有机分子非线性光学材料在频率转换、电光调制和双光子吸收等方面具有重要的应用.介绍了近年来分子动力学模拟方法在有机分子非线性光学性质理论研究中的主要应用,包括电场极化效应、局域场因子、非线性极化率和双光子吸收等.此外,结合最新的科研工作,介绍了分子动力学模拟方法在溶剂效应和聚集效应研究中发挥的重要作用.

英文摘要：

Organic nonlinear optical molecular materials have a number of important applications in frequency transformation,electrooptic modulation,two-photon absorption and so on.In this paper,we introduce the main applications of molecular dynamics simulation in theoretical study on nonlinear optical properties of organic molecules,including the electric field poling effects,the local field factors,the nonlinear susceptibilities,and the two-photon absorption.In addition,the important roles played by molecular dynamics simulation in the study of solvent and aggregation effects are also illustrated in combination with the recent research.