HIGH-PRECISION SAMPLING FOR BRILLOUIN-ZONE INTEGRATION IN METALS
HIGH-PRECISION SAMPLING FOR BRILLOUIN-ZONE INTEGRATION IN METALS
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DOI：
10.1103/physrevb.40.3616
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发表时间：
1989-08-15
影响因子：
3.7
通讯作者：
PAXTON, AT
中科院分区：
文献类型：
--
作者：
METHFESSEL, M;PAXTON, AT
本文提出了一种用于金属布里渊区积分的采样方法，该方法在不损失正常展宽技术精度的情况下，随着采样点数的增加而指数收敛。该方案是基于光滑逼近的δ和阶跃函数的构造，以给出精确的结果时，积分多项式的规定次数。在应用程序的简单立方紧束缚带以及简单和过渡金属的能带结构，我们表现出显着的改进，现有的方法。该方法在总能量计算和多体物理领域具有普遍适用性。
We present a sampling method for Brillouin-zone integration in metals which converges exponentially with the number of sampling points, without the loss of precision of normal broadening techniques. The scheme is based on smooth approximants to the δ and step functions which are constructed to give the exact result when integrating polynomials of a prescribed degree. In applications to the simple-cubic tight-binding band as well as to band structures of simple and transition metals, we demonstrate significant improvement over existing methods. The method promises general applicability in the fields of total-energy calculations and many-body physics.