Order-N first-principles calculations with the CONQUEST code
Order-N first-principles calculations with the CONQUEST code
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DOI：
10.1016/j.cpc.2007.02.075
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发表时间：
2007-07-01
影响因子：
6.3
通讯作者：
Miyazaki, T.
中科院分区：
文献类型：
--
作者：
Gillan, M. J.;Bowler, D. R.;Miyazaki, T.
我们总结了包含数千个原子的系统的第一原理建模的征服代码背后的原理。概述了代码中实施的最新技术发展。我们给出了目前正在用该代码研究的物理系统的图例，范围从具有生物重要性的分子到Ge，但在Si(001)上的团簇。我们对BUT团簇的研究需要使用电子自洽密度泛函理论对超过20,000个原子的系统进行结构驰豫。(C)2007爱思唯尔B.V.保留所有权利。
We summarize the principles underlying the CONQUEST code for first-principles modeling of systems containing many thousands of atoms. Very recent technical developments implemented in the code are outlined. We give illustrations of physical systems currently being studied with the code, ranging from biologically important molecules to Ge but clusters on Si (001). Our studies of but clusters require structural relaxation of systems of over 20,000 atoms using electronically self-consistent density-functional theory. (C) 2007 Elsevier B. V. All rights reserved.