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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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).
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.
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.
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.
与此同时，线性标度的密度泛函理论算法日趋成熟，使得通过密度泛函理论研究诸如生物大分子之类的体系成为可能。
Meanwhile, the linear scaling algorithms of DFT are getting mature, which makes the application of DFT to large systems such as biological macro molecules become possible.
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.
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.
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.
第二章介绍了密度泛函理论；
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).
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.
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.
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.
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.
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.
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