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。
The first-principle calculation, which is based on the Density Functional Theory, is playing important role in computational materials.
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。
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.
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。
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