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.
利用第一原理密度泛函理论计算组装C60形成能和电子结构，用半经典隧穿理论研究了串联C60的电子输运特性。
The formation energy and electronic structures of the series-connected C60 molecule are calculated by the ab initio density–functional theory.
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.
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.
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.
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.
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.
本文基于局域密度泛函理论（LDF）和LMTO-ASA方法，计算了稳定的六角结构碳化钨和碳化钼的自洽能带结构，总态密度和分波态密度。
The self-consistent band structure, total and partial density of states for the stable compounds hcp-WC and MoC are calculated by the LMTO-ASA method based on Kohn-Sham's LDF theory.
本文基于局域密度泛函理论（LDF）和LMTO-ASA方法，计算了稳定的六角结构碳化钨和碳化钼的自洽能带结构，总态密度和分波态密度。
The self-consistent band structure, total and partial density of states for the stable compounds hcp-WC and MoC are calculated by the LMTO-ASA method based on Kohn-Sham's LDF theory.
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