a*****e 发帖数: 4577 | 1 原来一直都是算的semiconductor
刚刚看quantum espresso,发现对于metal用到了一个smearing的概念
比如
gaussian smearing for metals、marzari-vanderbilt
还必须给出一个smearing factor
请问这个smearing的重要性在什么地方
如何合适的选取smearing factor
麻烦牛人给讲解一下,或者给一篇好一点的文献吧。
谢谢 | f**********r 发帖数: 61 | 2 Gaussian smearing is important for metal. First, when one calculates total
energy for metal, some band states (n,k) near the Fermi energy is partially
occupied and taken accounted due to fluctuation. So you will see an entropy
term for the calculation of total energy for metal. The smearing constant
determines the occupancy of a band state. Second, smearing constant is used
to calculate the density of states at Fermi level although the tetrahedra
method is more accurate than the smearing method.
【在 a*****e 的大作中提到】![](/moin_static193/solenoid/img/up.png) : 原来一直都是算的semiconductor : 刚刚看quantum espresso,发现对于metal用到了一个smearing的概念 : 比如 : gaussian smearing for metals、marzari-vanderbilt : 还必须给出一个smearing factor : 请问这个smearing的重要性在什么地方 : 如何合适的选取smearing factor : 麻烦牛人给讲解一下,或者给一篇好一点的文献吧。 : 谢谢
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