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The third part introduces the basic theory of ab initio and density functional theory, andapplication of the basic conditions.

第三部分介绍了量子化学从头算和密度泛函的基本理论和适用条件。

The results of the ABEEM/MM model are well coincident with those from ab initio method.

研究结果表明， ABEEM/MM方法计算的结果和从头算得到的结果存在很好的一致性。

At the end of this chapter, the fundamental of ab initio molecular dynamics simulations of interfacial ET is described.

为了对第六章的界面电子转移有所了解，最后介绍了从头算分子动力学模拟的基本理论。

Conventional ab initio methods are hard to apply to large molecular systems, because it spends much time.

由于传统的从头算方法所需计算量大，对于大的分子体系非常耗时。

Ab initio molecular dynamics are used to study the diffusion mechanism of Li motion in copper thin film.

利用第一性原理分子动力学方法，研究了铜薄膜中锂离子的输运机制。

They are mainly ab initio MO methods of quantum chemistry, especially the density functional theory methods.

主要是量子化学中从头计算法特别是密度泛函理论方法。

This result has been supported by our ab initio calculations.

量子化学计算支持了这一结论。

On base the three basic approximate of the ab initio, the calculation mode was obtained.

详细论述了从头计算法在物理模型上的三个基本近似，设计了相关的计算模型。

The first part describes the theoretical basis, application, limits and error correcting of ab initio.

第一章概述了量子化学从头算方法的理论基础。

The electronic structures and the bonding characteristics of both complexes were analyzed using ab initio calculations.

并结合从头计算结果进一步分析了配合物的稳定性及分子中配键的共价特征。

In the negative and interrogative forms, of course, this is identical to the non-emphatic forms.

。但是，在否定句或疑问句里，这种带有"do"的方法表达的效果却没有什么强调的意思。

Go down on one's knees;kneel down

屈膝跪下。。。下跪祈祷