四面体法与涂抹法计算电子态密度的比较
Comparison of the Tetrahedron Method to Smearing Methods for the Electronic Density of States
摘要：
电子态密度（DOS）突出了材料的基本性质，这些性质通常决定了它们的性质，例如带隙和范霍夫奇点。在这篇短文中，我们讨论了在计算态密度时，态密度的尖锐特征是如何被涂抹方法（如高斯涂抹方法和费米涂抹方法）掩盖的。虽然常见的方法来达到一个“收敛”的材料的状态密度是增加离散的k点网格密度，我们表明，通过涂抹方法计算的DOS可以出现收敛，但不是正确的DOS。采用四面体方法进行布里渊区积分，解决了状态密度的关键特征，远远优于涂抹方法。
英文摘要：
The electronic density of states (DOS) highlights fundamental properties of materials that oftentimes dictate their properties, such as the band gap and Van Hove singularities. In this short note, we discuss how sharp features of the density of states can be obscured by smearing methods (such as the Gaussian and Fermi smearing methods) when calculating the DOS. While the common approach to reach a "converged" density of states of a material is to increase the discrete k-point mesh density, we show that the DOS calculated by smearing methods can appear to converge but not to the correct DOS. Employing the tetrahedron method for Brillouin zone integration resolves key features of the density of states far better than smearing methods.
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