2.1 什么是第一性原理计算 第一性原理计算（the First-principles calculation），又称为从头计算（the ab initiocalculation），是指从所研究材料的原子组分开始，运用量子力学及其它基本物理规律通过自洽计算...
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The discussion was made about the above phenomenon based on related results derived from the first-principles calculation.
结合第一原理计算的相应结果，对上述现象进行讨论。
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).
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。
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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