我们现在可以从第一原理计算，所有这些东西。
And you've seen now we can actually calculate all that from first principles.
结合第一原理计算的相应结果，对上述现象进行讨论。
The discussion was made about the above phenomenon based on related results derived from the first-principles calculation.
其工作原理如下：用户第一次访问某个站点时，就会安装一个追踪文件，该文件给计算机分配一个唯一性的ID号。
They work like this: The first time a site is visited, it installs a tracking file, which assigns the computer a unique ID number.
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.
第一部分介绍计算机的基本概念，原理和技巧，由老师授课必修。
The former one which introduces basic concepts, principles and techniques of computer to students is compulsory and taught by teachers.
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。
However, the first principles computation of excited states is more complexity than ground-state calculations.
并用第一原理应力计算方法对单晶硅纳米切削过程中的脆塑转变的可行性进行了研究。
Moreover, the feasibility of brittle-ductile transition of monocrystalline Silion is studied with the method of first principle stress.
本文从第一性原理出发，计算了充磁线圈产生的磁场，脉冲充磁的超导圆盘中的感应电流密度和俘获场分布。
The distribution of the induced current density and the profile of the trapped magnetic field in a superconducting disk magnetized by magnetic pulses are calculated from first principles.
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.
第五，简要地叙述了弹载导航计算机的软硬件设计、主控软件的流程以及第一次原理样弹挂飞与投掷试验。
Fifthly, it is introduced that the software, hardware design of the guidance computer, the flow chart of control software and the first throw experimentation.
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。
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).
基于第一性原理计算了一系列单壁碳纳米管(椅型、锯齿型)和氮化硼锯齿型纳米管的杨氏模量。
We report the Young's modulus of a series single-wall carbon nanotubes (armchair type and zigzag type) and BN zigzag type nanotubes on the basis of ab initio theory.
首先，根据保险精算原理，计算得出：第一、不同的给付水平，所需缴纳的保险费多少不同。
First, in accordance with actuarial principles, calculated: First, the different levels of payment, the amount of insurance premiums how many different.
本论文的工作是通过第一性原理计算，结合分子轨道理论和半导体理论等对金刚石和氮化锌半导体电子材料的相关性质进行探索和研究。
The dissertation is devoted to the properties study of diamond and zinc nitride semiconductor materials from first-principles, molecular orbital theory and semiconductor theory.
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.
利用第一原理密度泛函理论计算组装C60形成能和电子结构，用半经典隧穿理论研究了串联C60的电子输运特性。
The formation energy and electronic structures of the series-connected C60 molecule are calculated by the ab initio density–functional theory.
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.
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.
随着计算理论和方法的不断改进，第一性原理计算已经在适用性和准确度上都获得了很大的提高。
With the rapid development of theories and methods, first principle methods are also greatly improved in applicability and accuracy.
随着计算理论和方法的不断改进，第一性原理计算已经在适用性和准确度上都获得了很大的提高。
With the rapid development of theories and methods, first principle methods are greatly improved in applicability and accuracy.
并用第一原理应力计算方法对单晶硅纳米切削过程中的脆塑转变的可行性进行了研究。
In this paper, the mechanism of brittle-ductile transition of glass-ceramics at different low temperatures was studied.
本论文主要包括以下内容：第一章，对金属团簇以及用于描述其电子结构的凝胶模型的简要介绍，其中主要介绍了球形凝胶模型的计算原理。
The thesis is structured as below: Chapter 1 is a brief introduction to metal cluster as well as Jellium model which describes its electronic structure, mainly introduced the sphere Jellium model.
本论文主要包括以下内容：第一章，对金属团簇以及用于描述其电子结构的凝胶模型的简要介绍，其中主要介绍了球形凝胶模型的计算原理。
The thesis is structured as below: Chapter 1 is a brief introduction to metal cluster as well as Jellium model which describes its electronic structure, mainly introduced the sphere Jellium model.
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