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。
First-principles methods based upon density functional theory are performed for diluted magnetic semiconductor.
本文用密度泛函理论方法系统地研究了稀磁半导体材料。
The discussion was made about the above phenomenon based on related results derived from the first-principles calculation.
结合第一原理计算的相应结果，对上述现象进行讨论。
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).
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。
Basing on first-principles and elastic scattering Greens function theory, we study the electronic transport property of oligomeric phenylene ethynylene molecular devices.
利用弹性散射格林函数方法，研究了低聚次苯基乙炔分子器件的电输运性质，并分析了水环境对分子器件电输运性质的影响。
The dissertation is devoted to the properties study of diamond and zinc nitride semiconductor materials from first-principles, molecular orbital theory and semiconductor theory.
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 structural stabilities and electronic structures of W atomic chains are studied by employing first-principles plane wave pseudopotential method based on the density functional theory.
使用基于密度泛函理论的第一原理平面波赝势法，研究了W原子链的结构稳定性和电子结构性质。
The principles of fuel cell operation were first reported by British scientist Sir William Grove in 1839.
燃料电池的工作原理是英国科学家威廉·格罗夫爵士于1839年首先报告的。
One of the first principles of probability theory is called the multiplication rule.
概率论的基本原理之一叫做乘法法则。
This lack of laws or first principles makes construction of software systems as much an art as a science.
这种缺少法则或者第一原则的事实使得软件系统更像是一门艺术而非科学。
So what it means is, we can calculate equilibrium constants for ordinary chemical reactions just from first principles.
这就是说，我们可以计,算普通化学反应的平衡常数,从第一原理。
Because I wish to focus on the basic or founding principles of project management, I use the term first principles.
由于把重点集中在项目管理的基本或基础原则上，在这里使用首要原则这个术语。
The Heritage Foundation is running a “first principles” project “to save America by reclaiming its truths and its promises and conserving its liberating principles for ourselves and our posterity”.
美国传统基金会正在执行一项“第一原则”的计划，通过找回其真理、承诺，保存其对我们和子孙后代的自由原则拯救美国。
First, principles are better than detailed rules, which can be gamed.
首先，原则比细则好，因为银行可以用对策来绕过细则。
The final point above further emphasizes the need to establish a solid set of generally applicable project management first principles, such as those described in this article.
最后一点要强调的是需要建立一个通常适用于项目管理首要原则的稳固集合，正如该文章中所描述的那些原则。
Also something that's pretty routinely measured, we're done. So again, from a very simple first principles approach, we can calculate that phase transition temperature.
这也是可以用标准办法测出来的，我们简单地用第一原理方法，我们就可以算出，转变温度了。
The first approach to consider is what we might think of as the "zero case" (or "null hypothesis" to borrow from science, or "first principles" from philosophy) of XML document modification.
第一种可以考虑的方法是对XML文档修改使用“零案例”(或者从科学上说，是“空假设”，从哲学上说，是“第一法则”)。
"We did them from first principles, from a basic understanding of quantum mechanics and atoms, without putting any experimental inputs to adjust the calculations," Safronova said.
“我们从最初原则计算，从量子力学和原子的基本认识处罚，没有任何实验输入调整计算结果，”Safronova说。
One of the first principles of probability is the idea of independence.
概率论第一个基本原理中的一条是事件的独立性。
In software, there are no first principles or laws governing the creation and assembly of software.
对于软件来说，没有能够掌控创造和组装的第一定律或者规律。
Software lacks laws and first principles.
软件缺乏法则和第一性原则。
We think so, but I want you to appreciate that it is not obvious and it can not be proven from first principles.
公认是正确的，但我想让各位理解一点,它并不明显,甚至第一性原理,没法证明。
We'll organize the scenarios according to the first principles: Are the models strongly designed, and is strong ownership practiced?
我们将根据第一条法则来组织场景：在模型被强壮的设计之后，强壮的所有权是否就被实践了呢？
From first principles, just based on the statistical math we've seen so far.
从第一性原理，就是基于前面学过的统计数学。
And now we know how to calculate that from first principles, through statistical mechanics.
现在我们知道怎么，算自由能，通过统计力学计。
Let's start with the first principles and then look at how these are often distorted by people who have developed a personal definition of Agility.
首先，让我们从定义开始，来看看人们是如何曲解敏捷的意思。
It is grounded in the first principles of game theory, including variations on the Prisoner's Dilemma. You have to give to get; you have to get to give.
它基于诸如囚徒困境及其一系列变种的博弈理论——你必须为得到而放弃，或为放弃而得到。
Creating a provider from first principles.
从第一准则创建一个provider。
Models of theoretical processes are derived from first principles, using material and energy balances and fundamental laws to determine the model.
理论过程的模型是从第一原则得到的，这一原则利用物质和能量守恒以及基本法则来决定模型。
Models of theoretical processes are derived from first principles, using material and energy balances and fundamental laws to determine the model.
理论过程的模型是从第一原则得到的，这一原则利用物质和能量守恒以及基本法则来决定模型。
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