分子材料非线性光学性质的理论研究-原子与分子物理专业论文.docx

独 创 声 明 本人声明所呈交的学位论文是本人在导师指导下进行的研究工作及取得的研 究成果。据我所知，除了文中特别加以标注和致谢的地方外，论文中不包含其他人 已经发表或撰写过的研究成果，也不包含为获得 （注：如没有其 他需要特别声明的，本栏可空）或其他教育机构的学位或证书使用过的材料。与我 一同工作的同志对本研究所做的任何贡献均已在论文中作了明确的说明并表示谢 意。 学位论文作者签名： 导师签字： 学 位 论 文 版 权 使 用 授 权 书 本学位论文作者完全了解 学校 有关保留、使用学位论文的规定，有权保留并 向国家有关部门或机构送交论文的复印件和磁盘，允许论文被查阅和借阅。本人授 权 学校 可以将学位论文的全部或部分内容编入有关数据库进行检索，可以采用影 印、缩印或扫描等复制手段保存、汇编学位论文。（保密的学位论文在解密后适用本 授权书） 学位论文作者签名： 导师签字： 签字日期：201 年 月 日 签字日期：201 年 月 日 山 山东师范大学硕士学位论文 山 山东师范大学硕士学位论文 目 录 中文摘要 I ABSTRACT III 第一章 综述 1 1.1 非线性光学概述 ········································································································1 1.2 分子材料双光子吸收性质的研究进展 ····································································2 1.3 论文的研究背景及主要内容 ····················································································3 第二章 多电子体系的量子化学方法5 HYPERLINK \l _TOC_250001 Born-Oppenheimer 近似 5 HYPERLINK \l _TOC_250000 Hartree-Fock 近似 6 2.3 密度泛函理论简介····································································································7 密度泛函理论（Density Function Theory, DFT） 7 含时密度泛函理论（Time Dependent-DFT） 9 第三章 非线性光学的量子力学理论 11 3.1 密度算符的微扰级数······························································································ 11 3.2 极化率张量元素的一般表达式··············································································12 3.3 双光子吸收截面的计算方法··················································································16 3.3.1 基本理论 ···········································································································16 3.3.2 态求和方法 ·······································································································17 3.3.3 少态模型 ···········································································································17 3.3.4 有限场方法 ·······································································································17 3.3.5 响应函数理论 ·············································································