Performance of the Elongation Method for Large Systems

机译：大型系统伸长方法的性能

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The elongation method has been developed for efficiently determining the electronic structure of large systems, such as biopolymers. The electronic states of large periodic/aperiodic polymers can be obtained by the elongation method, treating only a few units at a time of the total system using localized molecular orbital technique. The performance of the elongation method including the accuracy and efficiency is presented in this paper for polyglycine model system. It is demonstrated that the elongation method is so efficient compared to the conventional method with high accuracy in the total energy.

机译：为了有效地确定诸如生物聚合物之类的大型系统的电子结构，已经开发了伸长方法。大型周期性/非周期性聚合物的电子态可以通过延伸方法获得，使用局部分子轨道技术一次只处理整个系统中的几个单元。本文针对聚甘氨酸模型系统，提出了包括精确度和效率在内的延伸方法的性能。结果表明，与常规方法相比，伸长方法非常有效，并且总能量的精度很高。

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来源
《Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A》|2005年|699-702|共4页
会议地点 Loutraki(GR)
作者
Y. Aoki; M. Makowski; F.L. Gu;
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作者单位

Department of Material Science, Faculty of Engineering Sciences, Kyushu University, Fukuoka, 816-8580,Japan;

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会议组织
原文格式 PDF
正文语种 eng
中图分类计算数学的应用;
关键词
elongation method; polyglycine;

机译：伸长率法聚甘氨酸;

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Performance of the Elongation Method for Large Systems

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