Adaptive solver of a Kohn-Sham equation for an atom

被引：2
|
作者：
Romanowski, Zbigniew [1 ]
机构：
[1] Interdisciplinary Ctr Mat Modelling, PL-02106 Warsaw, Poland
来源：
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING | 2009年 / 17卷 / 04期
关键词：
DENSITY; ENERGY;
D O I：
10.1088/0965-0393/17/4/045001
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
An adaptive numerical algorithm solving a Kohn-Sham equation for an atom confined in a spherical cavity is presented. The Kohn-Sham equation is solved by the high order finite element method with Lobatto polynomials as the basis set. Based on this method the adaptive algorithm is proposed, which leads to a simple and efficient algorithm. The details of the adaptive algorithm are discussed. Numerical results for N, Al, Ga and In atoms are provided. Using this procedure very high accuracy was obtained with a very small number of mesh nodes.
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页数：9
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