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.
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.
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.
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.
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.
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.
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.
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.
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