In recent years,molecular nonlinear optical materials have received increasing attention because of their excellent nonlinear optical(NLO)properties. Polyoxometalates with diverse structures and good electronic properties,as the inorganic building block materials to participate in the molecular design,can be used to obtain the nonlinear optical materials with excellent application prospects. This paper provided a brief overview of recent progress in the density functional theory(DFT)study on NLO properties of Keggin-type and Lindqvist-type of polyoxometalates derivatives.%近年来，分子基非线性光学材料因其优异的非线性光学特性受到了人们集中的关注，多金属氧酸盐具有多样的结构和良好的电子性质，作为优良的无机构筑模块参与到分子设计中，可以获得有较好应用前景的非线性光学材料。本文在微结构非线性光学材料方面综合概述了 Keggin 型和 Lindqvist 型多酸衍生物类非线性光学材料的理论研究及分子设计进展。
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