Density functional theory (DFT) of quantum chemistry was briefly introduced.
简要介绍了量子化学中的密度泛函理论。
A new density functional approach for calculations of large systems is presented.
提出一种新的对大体系进行分区密度泛函计算的方法。
Cluster; Hydrogen Storage; Density Functional Theory; Organic Solar Cell Material.
密度泛函；团簇；储氢；发光材料。
In chapter 2, the basic idea and concept of density functional theory is introduced.
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。
Density Functional Theory is a very useful theoretical method to study this kind of materials.
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。
Recent progress in density functional theory (DFT) and its numerical methods is briefly reviewed.
综述了密度泛函理论及其数值方法的最新进展。
Several possible structures of silver nitride have been studied within the density functional theory.
用第一性原理研究了氮化银的几种可能的结构。
The reaction of HNO with o radical was investigated by density functional theory (DFT) and ab initio methods.
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。
First-principles methods based upon density functional theory are performed for diluted magnetic semiconductor.
本文用密度泛函理论方法系统地研究了稀磁半导体材料。
The researchers then used density functional theory to design molecules in which these conditions would be satisfied.
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。
Spectroscopic properties of selected systems have been investigated by time dependent density functional theory (TD-DFT).
体系光谱计算采用时间依赖的密度泛函方法（TD-DFT）。
The structure and vibrational frequencies of Ractopamine molecule in the THz range were simulated by density functional theory.
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 CDG is a small group of UK academics working in the field of density functional theory and electronic structure calculations.
CDG是在密度的地里工作的英国学者的一个小组功能的理论和电子结构计算。
The reaction mechanism between atomic oxygen radical anion and benzene has been investigated using the density functional theory (DFT).
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 first-principle calculation, which is based on the Density Functional Theory, is playing important role in computational materials.
而基于密度泛函理论的第一性原理计算方法，则是计算材料科学的重要基础和核心技术。
The cyclopropanation reaction of ethylene with samarium (II) carbenoid was studied by means of the B3LYP hybrid density functional method.
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 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。
We calculated Raman intensities of pyridine and water adsorbed on rough silver electrodes respectively by using density functional theory approach.
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。
CASTEP is a software package which USES density functional theory to provide a good atomic-level description of all manner of materials and molecules.
CASTEP是使用密度的一个软件包裹提供对各种各样的材料和分子的好原子水平的描述的功能的理论。
Methods Density functional (B3LYP) method with Relativistic Effective Core Potential (RECP) has been used to optimize the structures of PdH and PdH_2 molecules.
方法采用数用相对论有效原子实势（RECP）和密度泛函（B3LYP）方法。
Based on density functional perturbation theory (DFPT) and combined with the norm-conserving pseudopotential method, the lattice dynamic simulation is presented.
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。
With the rapid development of computer technology, Density Functional Theory (DFT) is widely used to research the molecule's structure and properties day by day.
随着电子计算机技术的飞速发展，密度泛涵理论(DFT)方法在研究分子的结构与性能方面的应用日益广泛。
The relativistic density functional computational methods applicable to the calculation of systems containing heavy elements with high accuracy are simply reviewed.
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。
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.
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。
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.
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。
Two novel isomers of HPS3 system which have HSP (s) s connectivity are obtained by means of density functional methods, while their geometries and electronic structures are predicted.
采用密度泛函方法优化得到了二个新的HSP (S) S连接方式的异构体，并对它们的几何结构与电子结构进行了讨论。
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.
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。
Ordered microstructures assembled from the mixture of the ABC 3-miktoarm star terpolymers and the linear homopolymers have been investigated by using dynamic density functional theory.
我们使用了动态密度泛函理论对三杂臂星型共聚物以及线性均聚物的共混体系进行了研究。
Secondly, the geometric structures, stability and electronic properties of carbon nanoscrolls are calculated by using the first principles density functional calculation package CASTEP.
其次，采用第一性原理密度泛函软件包CASTEP计了算碳纳米卷的几何结构、稳定性以及电子属性。
Secondly, the geometric structures, stability and electronic properties of carbon nanoscrolls are calculated by using the first principles density functional calculation package CASTEP.
其次，采用第一性原理密度泛函软件包CASTEP计了算碳纳米卷的几何结构、稳定性以及电子属性。
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