Python 代码,用于计算任何晶体结构的平均值(Baldereschi's)点

Vladan Stevanovic
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引用次数: 0

摘要

本文介绍了一个 python 代码(mvp.py),用于计算 Baldereschi [1] 首次提出的布里渊区均值点(MVP)。该代码允许计算任何输入晶体结构的 MVP。有了 MVP,就可以将倒数空间中定义的相对平滑的周期函数的布里渊区积分近似为同一函数在一个均值 k 点的值。这种近似方法降低了计算成本,但精度下降幅度相对较小。对 14Bravais 晶格的 MVP 坐标进行了评估,并讨论了其基础理论。
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A Python code for calculating the mean-value (Baldereschi's) point for any crystal structure
A python code (mvp.py) is presented for computing the mean-value point (MVP) in the Brillouin zone first introduced by Baldereschi [1]. The code allows calculations of the MVP for any input crystal structure. Having MVP allows approximating the Brillouin zone integrals of relatively smooth, periodic functions defined in the reciprocal space by the value of the same function at only one, mean-value, k-point. This approximation decreases computational cost at a relatively small decrease in accuracy. The MVP coordinates for the 14 Bravais lattices are evaluated and the underlying theory is discussed.
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