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

Matthias Ruckenbauer, Ivona Brandic, Siegfried Benkner, Wilfried Gansterer, Osvaldo Gervasi, Mario Barbatti, Hans Lischka

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Scopus citations

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.

Original languageEnglish
Title of host publicationComputational Science and Its Applications - ICCSA 2007 - International Conference, Proceedings
Pages281-294
Number of pages14
EditionPART 1
StatePublished - Dec 1 2007
EventInternational Conference on Computational Science and its Applications, ICCSA 2007 - Kuala Lumpur, Malaysia
Duration: Aug 26 2007Aug 29 2007

Publication series

NameLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
NumberPART 1
Volume4705 LNCS
ISSN (Print)0302-9743
ISSN (Electronic)1611-3349

Conference

ConferenceInternational Conference on Computational Science and its Applications, ICCSA 2007
CountryMalaysia
CityKuala Lumpur
Period08/26/0708/29/07

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Keywords

  • Grid computing
  • Grid middleware
  • Photodynamics
  • Quantum chemistry
  • Web services

Cite this

Ruckenbauer, M., Brandic, I., Benkner, S., Gansterer, W., Gervasi, O., Barbatti, M., & Lischka, H. (2007). Nonadiabatic ab initio surface-hopping dynamics calculation in a grid environment - First experiences. In Computational Science and Its Applications - ICCSA 2007 - International Conference, Proceedings (PART 1 ed., pp. 281-294). (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Vol. 4705 LNCS, No. PART 1).