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.
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.
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.
应用密度泛函理论对10种环状氮氢化合物异构体进行了研究。
Density function B3LYP method was applied to study 10 cyclic hydronitrogen compounds.
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.
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.
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.
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).
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 first-principle calculation, which is based on the Density Functional Theory, is playing important role in computational materials.
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。
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.
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.
用密度泛函理论计算了氧分子物理吸附在半导体型单壁碳纳米管的束缚能，能带结构和吸收光谱。
The binding energy, energy band structure and optical properties of the oxygen physical adsorption on semiconducting single-wall carbon nanotube are studied by the density functional theory.
使用基于密度泛函理论的第一原理平面波赝势法，研究了W原子链的结构稳定性和电子结构性质。
The structural stabilities and electronic structures of W atomic chains are studied by employing first-principles plane wave pseudopotential method based on the density functional theory.
利用密度泛函理论和分子动力学方法，对处于两平行硬墙之间的硬球流体的密度分布进行了计算。
The density profile of hard sphere fluid confined in two parallel hard walls was studied by using Rosenfeld density Functional Theory (DFT) and Molecular Dynamics (MD) simulation method.
本文采用密度泛函理论B3LYP方法对有机过渡金属化合物参与的化学反应体系进行了理论研究。
Based on density functional theory (DFT) and B3LYP method, we made a theoretical study of the reaction system involving organic transitional metal compound. We studied the mechanism of each reaction.
将挠率场应用于非共线系统得到了适用于非共线磁系统的挠率-自旋-密度泛函理论（TSDFT）。
The torsion and spin-density-functional theory (SDFT) was given by adding torsion fields to the non-collinear magnetic system.
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.
利用分子轨道从头算理论和密度泛函理论结合不同理论基组对于N - H…O蓝移氢键进行了详细的研究。
Ab initio molecular orbital and density functional theory (DFT) in conjunction with different basis sets calculations were performed to study the N-H... o blue-shifted hydrogen bond in the HNO dimer.
通常情况下，线性缩放密度泛函理论的应用还是很少的，而密度泛函理论只能计算成百、成千的原子电子结构。
In general though, linear scaling DFT is still quite rare and DFT calculations on a routine basis typically involve a few hundreds or thousands of atoms.
通常情况下，线性缩放密度泛函理论的应用还是很少的，而密度泛函理论只能计算成百、成千的原子电子结构。
In general though, linear scaling DFT is still quite rare and DFT calculations on a routine basis typically involve a few hundreds or thousands of atoms.
应用推荐