Nonadiabatic Ab initio surface-hopping dynamics calculation in a grid environment - first experiences

Authors:
Matthias Ruckenbauer;Ivona Brandic;Siegfried Benkner;Wilfried Gansterer;Osvaldo Gervasi;Mario Barbatti;Hans Lischka
Affiliations:
University of Vienna, Research Lab Computational Technologies and Applications and University of Vienna, Department of Theoretical Chemistry;University of Vienna, Research Lab Computational Technologies and Applications;University of Vienna, Research Lab Computational Technologies and Applications;University of Vienna, Research Lab Computational Technologies and Applications;University of Perugia, Department of Mathematics and Computer Science;University of Vienna, Department of Theoretical Chemistry;University of Vienna, Department of Theoretical Chemistry
Venue:
ICCSA'07 Proceedings of the 2007 international conference on Computational science and its applications - Volume Part I
Year:
2007

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Abstract

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.