Linear augmented plane wave method for self-consistent calculations
Linear augmented plane wave method for self-consistent calculations
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用于自洽计算的线性增广平面波方法
DOI：
10.1088/0305-4608/9/4/013
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发表时间：
1979
期刊：
影响因子：
--
通讯作者：
J. Kubler
中科院分区：
文献类型：
--
作者：
T. Takeda;J. Kubler
Andersen（1975）最近引入了一种线性增广平面波法（LAPW），用于计算电子结构，计算速度很快。这里提出了LAPW方法的一个更一般的公式。它利用了径向薛定谔方程的任意数目的特征函数。这些特征函数可以自洽地选择。本公式还产生了一种计算速度快的方法。证明了该公式在一个特殊的极限下可以得到Andersen的LAPW。铜的自洽试验计算表明，该方法非常准确。作为应用，给出了FCC镧的能带结构的标量相对论自洽计算。
Andersen (1975) has recently introduced a linear augmented plane wave method (LAPW) for the calculation of electronic structure that was shown to be computationally fast. A more general formulation of an LAPW method is presented here. It makes use of a freely disposable number of eigenfunctions of the radial Schrodinger equation. These eigenfunctions can be selected in a self-consistent way. The present formulation also results in a computationally fast method. It is shown that Andersen's LAPW is obtained in a special limit from this formulation. Self-consistent test calculations for copper show the present method to be remarkably accurate. As an application, scalar-relativistic self-consistent calculations are presented for the band structure of FCC lanthanum.