第一性原理计算方法已被广泛应用于材料科学的各个领域。
The first-principles calculations were widely used in many different fields of materials science.
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。
The first-principle calculation, which is based on the Density Functional Theory, is playing important role in computational materials.
计算结果表明，在第一性原理计算方法中，赝势的选用和基函数的确定对计算结果起很大影响，不同的基函数对应不同的硅单晶的晶格常数。
The results show that in ab initio method the choice of pseudopotential has great influence, and different basis function leads to different lattice constant in si material.
紧接着叙述了凝聚态物理学中最成功、最重要的理论之一——固体能带理论，以及在这一理论框架下的第一性原理的材料计算方法。
Following, we described solid energy band theory which is one of the most successful and important theory in condensed physics, and materials computation methods with first-principle.
最后我们采用基于密度泛函的第一性原理电子结构计算方法研究分析了纳晶稀磁氧化物的电子结构和磁性。
Finally the electronic and magnetic properties of diluted magnetic oxides nanocrystallites are investigated from first-principles calculations based on DFT.
最后我们采用基于密度泛函的第一性原理电子结构计算方法研究分析了纳晶稀磁氧化物的电子结构和磁性。
Finally the electronic and magnetic properties of diluted magnetic oxides nanocrystallites are investigated from first-principles calculations based on DFT.
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