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.
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.
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.
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.
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.
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.
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.
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.
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