从头计算 ab initio ; ab initial ; ab initio calculations
从头计算法 ab initio ; ab initio method ; [数] AB INITIO CALCULATION ; ab initio calculation method
从头计算方法 ab initio method ; ab initio calculation
从头计算后自洽场 ab initio Post-SCF
HF从头计算 HF ab initio
从头计算分子动力学 ab initio molecular dynamics
从头计算分子轨道法 ab initio mo calculations
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.
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