first-principles calculation 第一性原理计算
the First-principles calculation 第一性原理计算
Principles of calculation and stability 计算原则和稳定性
Calculation principles and measurement methods 计算原理和测量方法
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。
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；
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。
应用推荐