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.
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。
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。
Reaction energy was always estimated by Group additivity method and density functional theory.
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。
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.
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。
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.
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。
Basing on the density-functional theory, the paper presents a method of calculating the isolated impurity levels in doped semiconductors.
提出一种计算掺杂半导体中孤立杂质能级的方法，该方法建立在密度函数理论基础之上。
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。
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。
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