本文利用理论上严格的从头算方法计算了金刚石的能带，得到了与实验基本一致的结果。
The ab initio method, which is theoretically accurate, is applied to calculate the energy band structure of diamond. The results obtained is in good agreement with the experimental values.
对于平衡晶格常数、体模量、结合能和能带结构的计算结果与从头算赝势方法较接近；
The calculation results for the lattice constant, bulk modulus, cohesive and electronic band structure agree with that results of ah initio pseudpotential method.
对电子结构计算中常用的量子化学从头算方法及几种量子化学半经验计算方法进行了讨论。
This paper discusses the quantum chemistry ab initio calculation method and some semi-empirical calculation methods frequently used on the electronic structure.
采用量子化学从头算的方法，对电离势、前线轨道能级和共轭能进行了计算。
Some quantum data such as ionization energy, advanced linear orbital level and conjugated energy were calculated by quantum chemical initial calculation method.
我们在从头算的精度水平计算成核速率(利用精确的从头算理论)，对待任何一个绝对成核速率的计算都要万分小心。
Untilwe can compute rates at an ab initio level (and with an accurate ab initio theory at that), we must treat any predictions of absolute nucleation rates with the utmost caution.
我们在从头算的精度水平计算成核速率(利用精确的从头算理论)，对待任何一个绝对成核速率的计算都要万分小心。
Untilwe can compute rates at an ab initio level (and with an accurate ab initio theory at that), we must treat any predictions of absolute nucleation rates with the utmost caution.
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