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。
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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