Electronic-structure calculations based on the finite-element method.
Electronic-structure calculations based on the finite-element method.
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DOI：
10.1103/physrevb.52.5573
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发表时间：
1995-08
期刊：
影响因子：
--
通讯作者：
E. Tsuchida;M. Tsukada
中科院分区：
文献类型：
--
作者：
E. Tsuchida;M. Tsukada
提出了一种基于有限元法的电子结构计算方法。在该方法中，所有的计算都在实际空间中进行，并且可以使用非均匀网格。因此，像过渡金属这样的局域系统可以很容易地处理，甚至可以在相同的框架内进行全电子计算以及伪势计算。我们将此方法应用于h2的全电子计算和Si的赝势计算。我们的方法也适用于介观系统。
We present a method for electronic-structure calculations based on the finite-element method. In this method all the calculations are performed in real space and the use of nonuniform mesh is possible. As a result, localized systems such as transition metals can be treated with ease, and even all-electron calculations can be performed within the same framework as well as the pseudopotential calculations. We apply our method to the all-electron calculations of H 2 and pseudopotential calculations of Si. Our method is also applicable to mesoscopic systems.