The first-principles calculations were widely used in many different fields of materials science.
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。
However, the first principles computation of excited states is more complexity than ground-state calculations.
然而，体系激发态的第一性原理理论及其计算要比基态的理论计算复杂得多。
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。
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