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。
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。
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。
First, keep focused on the overall interests while adhering to principles.
第一，要着眼大局，坚持原则。
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。
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。
To understand the foundational capabilities of portfolio management, it is first necessary to understand the key principles or elements of this discipline.
要了解项目组合管理的基本能力，首先需要的是了解该规程的关键原则或元素。
In front of half a million people, she made her first public address, mixing Buddhist values with Gandhian principles of nonviolent resistance.
在50万民众面前，她发表生平里第一次公共演说，糅合了佛教思想与甘地的非暴力不合作原则。
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。
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。
The possible B2CN crystal structures with hexagonal and heterodiamond structures were studied by first principles calculation.
采用第一性原理研究了B2CN晶体可能的六方结构和异质金刚石结构；
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。
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 article builds upon the design principles and code outlined in the first two articles of this series (see Resources).
本文以本系列前两篇文章描述的设计原则和代码为基础（参见参考资料）。
In the first seventy pages, Beck concisely explains xp's core values, principles, and practices, along with their interrelationships.
在前70页，Beck简明解释了XP的核心价值、原则和实践，以及三者之间的相互关系。
This article builds upon the design principles and code outlined in the first article of this series.
本文构建于本系列第一篇文章中描述的设计原则和代码的基础之上。
Lean software development — an increasingly popular agile development methodology — defines seven core principles of which eliminating waste is the first.
精益的软件开发(一种日益受到欢迎的敏捷的开发方法)定义了七个核心原则，消除浪费位列第一。
In 1913, the Danish physicist Niels Bohr was the first to propose a theory of the atom based on quantum principles.
1913年，丹麦物理学家尼尔斯·波尔第一个提出基于量子原理的原子理论。
In order to use the principles properly we first need to understand how users interact with web-sites, how they think and what are the basic patterns of users' behavior.
为了恰当的使用这些原则，我们首先要理解用户怎样与网站交互，他们怎么想以及用户基本的行为模式。
Software lacks laws and first principles.
软件缺乏法则和第一性原则。
Based on the density functional theory, the first principles calculation was performed to investigate the bulk, surface copper and the diffusion in the copper thin film.
本文应用基于密度泛函理论的第一性原理赝势法，较系统地研究了铜体相和表面相，以及锂离子在铜薄膜中的扩散行为。
Awareness of the elements and principles in design is the first step in creating successful visual compositions.
对设计中这些要素和原则的认知程度是创造成功的视觉作品的第一步。
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。
Creating a provider from first principles.
从第一准则创建一个provider。
But first, I'll give you a quick rundown of the principles of public-key cryptography - the basis for most of WS-Security's encrypting and signing features.
但是，我们首先将扼要概述一下公开密匙加密的原理—这是WS - Security的加密和签名特性的主要基础。
But first, I'll give you a quick rundown of the principles of public-key cryptography - the basis for most of WS-Security's encrypting and signing features.
但是，我们首先将扼要概述一下公开密匙加密的原理—这是WS - Security的加密和签名特性的主要基础。
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