泛函分析

Geometric configurations of three heterocyclic organic compounds are optimized by B3LYP method at the level of 6-31G(superscript *) and there are no imaginary frequences in vibrational analyses.

采用密度泛函理论中的B3LYP方法，在6-31G水平上对三种五元杂环物质进行了构型优化，对优化后的构型做振动分析，均未出现虚频率。

In this article, optical and electronic properties of ZnO doped by Al are studied based on DPT theory. Correlation energy of electron exchange is combined with GGA in the form of PW91. The elements doped by replacement and inside of ZnO are calculated. The lattice and electronic structure properties of these models are calculated and compared with the experiments and previous theoretical works.

采用基于密度泛函理论的总体能量平面波超软赝势法，电子交换关联能结合广义梯度近似PW9l形式，对Al原子不同掺杂位置的ZnO超原胞进行了几何优化，计算分析了晶体结构参数及掺杂模型的电子结构。

We analyze the focusing inversion which is based on the minimum gradient support functional provided by Zhdanov, M.

我们在分析了Zhdanov（2004）提出的基于最小支撑泛函聚焦反演方法的基础上，在目标函数中引入对角梯度支撑以改善倾斜电性分界面的反演效果。

With Death guitarist Schuldiner adopting vocal duties, the band made a major impact on the scene.

随着死亡的吉他手Schuldiner接受主唱的职务，乐队在现实中树立了重要的影响。

But he could still end up breakfasting on Swiss-government issue muesli because all six are accused of nicking around 45 million pounds they should have paid to FIFA.

不过他最后仍有可能沦为瑞士政府&议事餐桌&上的一道早餐，因为这所有六个人都被指控把本应支付给国际足联的大约4500万英镑骗了个精光。