Grid computing in time-dependent quantum reactive dynamics

被引：0

作者：

Saracibar, Amaia ^{[1
]}

Sanchez, Carlos ^{[1
]}

Garcia, Ernesto ^{[1
]}

Lagana, Antonio ^{[2
]}

Skouteris, Dimitris ^{[2
]}

机构：

[1] Univ Basque Country, Dept Quim Fis, Vitoria 01006, Spain

[2] Univ Perugia, Dipartimento Chim, I-06100 Perugia, Italy

来源：

COMPUTATIONAL SCIENCE AND ITS APPLICATIONS - ICCSA 2008, PT 1, PROCEEDINGS | 2008年 / 5072卷

关键词：

grid computing; reactive scattering; quantum dynamics; nitrogen exchange reaction;

D O I：

暂无

中图分类号：

TP [自动化技术、计算机技术];

学科分类号：

0812 ;

摘要：

A study of the dependence of the cross section on the rotational energy for the N + N-2 reaction is presented. Cross sections have been calculated using a time-dependent quantum method and applying the centrifugal sudden approximation. This approximation decouples the projections of the total angular momentum and therefore breaks the calculations into several thousand runs suitable for distribution on a computing Grid. In order to handle this computational burden a procedure managing the submission of jobs and the subsequent retrieval of results has been designed. The procedure has been implemented on the EGEE production Grid and the related performance has been measured.

引用

页码：1065 / +

页数：4

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