...们提出了是否存在有别于实验手段的方法来研究电子科学 领域关键物理问题的疑问，第一性原理计算（First-principles calculation）就是合 适的选择。
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the First-principles calculation 第一性原理计算
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。
The possible B2CN crystal structures with hexagonal and heterodiamond structures were studied by first principles calculation.
采用第一性原理研究了B2CN晶体可能的六方结构和异质金刚石结构；
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