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 think so, but I want you to appreciate that it is not obvious and it can not be proven from first principles.
从第一性原理，就是基于前面学过的统计数学。
From first principles, just based on the statistical math we've seen so far.
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.
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；
The possible B2CN crystal structures with hexagonal and heterodiamond structures were studied by first principles calculation.
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.
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。
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.
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.
用第一性原理研究了氮化银的几种可能的结构。
Several possible structures of silver nitride have been studied within the density functional theory.
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.
利用第一性原理赝势法，采用6层原子层的层晶模型研究了完整铜表面、含空位缺陷表面的性质。
Ab initio calculations are performed, using a slab model with 6 atom-layers, to investigate the character of clean surface, surface with vacancy.
采用第一性原理分子动力学方法研究了高温下正常密度和高密度液体镓的结构和性质。
By using the ab initio molecular dynamics method, we have studied the structural properties of liquid gallium at high temperature and high density.
本论文对B - C - N三元体系进行了第一性原理研究。本项研究不仅具有较为重要的理论研究价值，而且有着十分广阔的应用前景。
In this dissertation, the first-principle has been investigated about B-C-N ternary system, which has significant values of theory study and extensive foreground of applications.
其次，采用第一性原理密度泛函软件包CASTEP计了算碳纳米卷的几何结构、稳定性以及电子属性。
Secondly, the geometric structures, stability and electronic properties of carbon nanoscrolls are calculated by using the first principles density functional calculation package CASTEP.
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.
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.
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.
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.
使用第一性原理和赝势方法研究了Ge_（50）Sn_（50）有序合金直到9GPa压力下的能带结构和带隙的压力依赖性。
First principles and pseudopotential approaches have been used to investigate band structures and pressure dependence of the band-gaps of ordered zincblende Ge_(50)Sn_(50)alloy up to 9 GPa.
本文采用第一性原理研究了不同带宽下BN纳米带的几何结构与电子性质。
The geometrical structures and electronical properties of BN nanobelts with different width are investigated by first-principles study.
目前对氮化硅材料的电子结构和光学性质的第一性原理研究较少，特别是碳掺杂的氮化硅材料的第一性原理研究更少。
However, the electrical structure and optical properties of Si3N4 have not been investigated in detail by the first principles theory.
针对这一困难，我们采用了第一性原理辅助构建多体势的方法。
Accordingly, we employ a new approach named the first-principle calculation aided construction of n-body potentials.
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.
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.
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.
应用推荐