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

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

Chemistry and Biochemistry

Research output: Chapter in Book/Report/Conference proceeding › Conference 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 language	English
Title of host publication	Computational Science and Its Applications - ICCSA 2007 - International Conference, Proceedings
Pages	281-294
Number of pages	14
Edition	PART 1
State	Published - Dec 1 2007
Event	International Conference on Computational Science and its Applications, ICCSA 2007 - Kuala Lumpur, Malaysia Duration: Aug 26 2007 → Aug 29 2007

Publication series

Name	Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Number	PART 1
Volume	4705 LNCS
ISSN (Print)	0302-9743
ISSN (Electronic)	1611-3349

Conference

Conference	International Conference on Computational Science and its Applications, ICCSA 2007
Country	Malaysia
City	Kuala Lumpur
Period	08/26/07 → 08/29/07

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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).

Ruckenbauer, Matthias ; Brandic, Ivona ; Benkner, Siegfried ; Gansterer, Wilfried ; Gervasi, Osvaldo ; Barbatti, Mario ; Lischka, Hans. / Nonadiabatic ab initio surface-hopping dynamics calculation in a grid environment - First experiences. Computational Science and Its Applications - ICCSA 2007 - International Conference, Proceedings. PART 1. ed. 2007. pp. 281-294 (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); PART 1).

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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 edn, Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), no. PART 1, vol. 4705 LNCS, pp. 281-294, International Conference on Computational Science and its Applications, ICCSA 2007, Kuala Lumpur, Malaysia, 08/26/07.

Nonadiabatic ab initio surface-hopping dynamics calculation in a grid environment - First experiences. / Ruckenbauer, Matthias; Brandic, Ivona; Benkner, Siegfried; Gansterer, Wilfried; Gervasi, Osvaldo; Barbatti, Mario; Lischka, Hans.

Computational Science and Its Applications - ICCSA 2007 - International Conference, Proceedings. PART 1. ed. 2007. p. 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).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

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AU - Barbatti, Mario

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Ruckenbauer M, Brandic I, Benkner S, Gansterer W, Gervasi O, Barbatti M et al. 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. 2007. p. 281-294. (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); PART 1).

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