Nonadiabatic ab initio surface-hopping dynamics calculation in a grid environment - First experiences

被引：0

作者：

Ruckenbauer, Matthias ^{[1
,2
]}

Brandic, Ivona ^{[1
]}

Benkner, Siegfried ^{[1
]}

Gansterer, Wilfried ^{[1
]}

Gervasi, Osvaldo ^{[3
]}

Barbatti, Mario ^{[2
]}

Lischka, Hans ^{[2
]}

机构：

[1] Univ Vienna, Res Lab Computat Technol & Applicat, A-1010 Vienna, Austria

[2] Univ Vienna, Dept Theoret Chem, Vienna, Austria

[3] Univ Perugia, Dept Math & Comp Sci, Perugia, Italy

来源：

COMPUTATIONAL SCIENCE AND ITS APPLICATIONS - ICCSA 2007, PT 1, PROCEEDINGS | 2007年 / 4705卷

关键词：

grid computing; grid middleware; web services; quantum chemistry; photodynamics;

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：

In a joint effort between computer scientists and theoretical chemists new tools have been developed for Grid applications leading to the efficient management of large computational campaigns in the field of quantum chemical calculations. For that purpose, the Vienna Grid Environment (VGE) software has been successfully extended allowing efficient job submission, status control and data retrieval. In addition, the services of the Compchem Virtual Organization of Enabling Grids for E-science (EGEE) Grid environment have been used. Extensive photodynamical simulation runs using the software packages COLUMBUS and NEWTON-X have been performed on the cis-trans isomerization of a model retinal system, aiming at a detailed picture of the primary processes of vision.

引用

页码：281 / +

页数：4

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