密度泛函；团簇；储氢；发光材料。
Cluster; Hydrogen Storage; Density Functional Theory; Organic Solar Cell Material.
本文采用密度泛函理论来模拟吸收谱。
Density function theory (DFT) is employed to simulate the absorption spectrum.
第二章介绍了密度泛函理论；
简要介绍了量子化学中的密度泛函理论。
Density functional theory (DFT) of quantum chemistry was briefly introduced.
综述了密度泛函理论及其数值方法的最新进展。
Recent progress in density functional theory (DFT) and its numerical methods is briefly reviewed.
提出一种新的对大体系进行分区密度泛函计算的方法。
A new density functional approach for calculations of large systems is presented.
找到合适的交换能量泛函是密度泛函的主要内容之一。
Finding good approximation of exchange-correlation functional is one of the main targets in DFT.
本文用密度泛函理论方法系统地研究了稀磁半导体材料。
First-principles methods based upon density functional theory are performed for diluted magnetic semiconductor.
在第二章中，介绍了密度泛函理论和量子化学计算方法。
In the second chapter, the basic concept of DFT and the method of quantum chemistry calculations have been introduced.
采用密度泛函理论研究了氧负离子自由基与苯分子的反应。
The reaction mechanism between atomic oxygen radical anion and benzene has been investigated using the density functional theory (DFT).
而密度泛函理论就是一种很有效的研究纳米器件的理论方法。
Density Functional Theory is a very useful theoretical method to study this kind of materials.
反应能量主要采用原子团加和方法以及密度泛函理论进行估算。
Reaction energy was always estimated by Group additivity method and density functional theory.
之后，科研人员使用密度泛函理论设计分子，来满足这些条件。
The researchers then used density functional theory to design molecules in which these conditions would be satisfied.
体系光谱计算采用时间依赖的密度泛函方法（TD-DFT）。
Spectroscopic properties of selected systems have been investigated by time dependent density functional theory (TD-DFT).
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.
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.
用密度泛函方法计算了复合物的基态结构、振动频率和电子跃迁能。
Density functional theory calculations were carried out to examine the structure and normal mode frequencies of the ground state of the complex and its electronic transition energies.
采用密度泛函理论对莱克多巴胺分子的结构和振动频率进行了模拟。
The structure and vibrational frequencies of Ractopamine molecule in the THz range were simulated by density functional theory.
对适用于含重元素体系的高精度相对论密度泛函计算方法作简要的评述。
The relativistic density functional computational methods applicable to the calculation of systems containing heavy elements with high accuracy are simply reviewed.
利用密度泛函理论研究了5-硝基-1-氢-四唑分子热分解的反应机理。
The mechanisms dealing with the thermal decomposition of 5-nitro-1- hydrogen-tetrazole are studied by density function theory.
然而，在对待不同相的水使用密度泛函理论计算分析时，精确性依然不够好。
However, the accuracy of DFT for treating water in all its various phases and at surfaces is still not as good as we would like.
基于密度泛函微扰理论(DFPT)结合模守恒赝势方法进行晶格动力学模拟。
Based on density functional perturbation theory (DFPT) and combined with the norm-conserving pseudopotential method, the lattice dynamic simulation is presented.
用密度泛函理论(DFT)和从头算方法，对HNO与O自由基反应进行了研究。
The reaction of HNO with o radical was investigated by density functional theory (DFT) and ab initio methods.
如果您正在寻找舒适，典雅，永恒的风格，密度泛函连衣裙会完全不一样的把戏。
If you are looking for comfortable, elegant, timeless style, a DVF frock will do just the trick.
所有计算都是基于密度泛函理论(DFT)框架下的第一原理平面波超软赝势方法。
It was performed by adopting the first-principles calculation of plane wave ultra-soft pseudo-potential technology of based upon the Density Function Theory (DFT).
用密度泛函B3LYP方法研究了过渡金属钐类卡宾与乙烯的环丙烷化反应的机理。
The cyclopropanation reaction of ethylene with samarium (II) carbenoid was studied by means of the B3LYP hybrid density functional method.
本文利用密度泛函方法计算了吡啶和水分子分别吸附于粗糙银电极表面的拉曼光谱强度。
We calculated Raman intensities of pyridine and water adsorbed on rough silver electrodes respectively by using density functional theory approach.
密度泛函的基础是一个假定：假定一个多粒子体系的任何性质都是基态电子密度的函数。
The basic idea of DFT is an ansatz, which assumes that any properties of many-body system can be determined by the ground state density.
用动态密度泛函理论研究了嵌段序列对线型ABC三嵌段高分子微相分离动力学机理的影响。
The sequence effect on ordering mechanism of linear ABC triblock copolymers has been investigated by using dynamic density functional theory.
用动态密度泛函理论研究了嵌段序列对线型ABC三嵌段高分子微相分离动力学机理的影响。
The sequence effect on ordering mechanism of linear ABC triblock copolymers has been investigated by using dynamic density functional theory.
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