该分子材料具有较强的非线性光学性质，其分子的电子结构和电偶极矩是在密度泛函理论水平上利用从头计算方法得到的。
This kind of molecular material has strong nonlinear optical properties, and its electronic structures and dipole moments are calculated by use of density functional theory on ab initio level.
本文应用基于密度泛函理论的第一性原理赝势法，较系统地研究了铜体相和表面相，以及锂离子在铜薄膜中的扩散行为。
Based on the density functional theory, the first principles calculation was performed to investigate the bulk, surface copper and the diffusion in the copper thin film.
用密度泛函理论方法研究了过亚硝酸在水溶液中的异构化反应机理。
The isomerization mechanism of peroxynitrous acid (ONOOH) in the aqueous solution has been studied by using density function theory.
采用密度泛函（DFT）理论中B3LYP方法在6—31G基组水平上对鸟嘌呤（G）受羟基自由基进攻形成的各种可能产物自由基进行几何全优化。
Ab initio DFT/B3LYP calculations at 6—31G basis set level were carried out for the possible product radicals of guanine attacked by·OH.
用含时密度泛函理论TDDFT及组态相关CIS、含时td HF方法对菲的UV光谱进行了理论研究，在几何构型优化的基础上，计算了其垂直电子激发能。
The time-dependent DFT (TD-DFT), CIS and TD-HF studies have been performed on the UV-spectrum of phenanthrene. Based on the optimized geometries, the vertical excitation energies were calculated.
接着在第二章中简单的介绍了密度泛函理论的基本思想和理论。
In chapter 2, the basic idea and concept of density functional theory is introduced.
采用加权密度近似密度泛函理论研究了二元混合接枝高分子刷在不同性质溶剂诱导下的垂直相分离情况。
The density functional theory (DFT) is used to describe the perpendicular phase separation of binary mixed polymer brush grafted on a surface immersing in different solvents.
用密度泛函理论在B3LYP/6-31G（d）水平上研究了双官能团硫脲催化丙交酯开环聚合反应的微观机理。
The Ring-opening polymerization(ROP) of D-lactide(D-LA) catalyzed by bifunctional thiourea catalyst has been studied by performing density functional theory calculations at the B3LYP/6-31G(d) level.
本论文在实验基础上，通过密度泛函理论中的B3LYP方法结合不同的基组对二氧化硅离子团簇进行了理论研究。
On the one hand, it tests the results of experiment; on the other hand, it provides theoretical guidance for the experiment. Based on the experiment, we study silica anion cluster using DFT method.
本论文在实验基础上，通过密度泛函理论中的B3LYP方法结合不同的基组对二氧化硅离子团簇进行了理论研究。
On the one hand, it tests the results of experiment; on the other hand, it provides theoretical guidance for the experiment. Based on the experiment, we study silica anion cluster using DFT method.
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