A detailed description of a new hybrid computational machinery devoted to the semiclassical direct cal- culation of atom–diatom reaction rate coefficients implemented on the production computing Grid of European Grid Infrastructures is given. Related validation and performance tests are reported and dis- cussed. State to state reactive scattering computational results obtained for the N + N2 atom–diatom sys- tem are compared with those obtained using a HPC cluster.

Design and implementation of a Grid application for direct calculations of reactive rates

FAGINAS LAGO, Maria Noelia;LOMBARDI, Andrea;PACIFICI, Leonardo;
2013

Abstract

A detailed description of a new hybrid computational machinery devoted to the semiclassical direct cal- culation of atom–diatom reaction rate coefficients implemented on the production computing Grid of European Grid Infrastructures is given. Related validation and performance tests are reported and dis- cussed. State to state reactive scattering computational results obtained for the N + N2 atom–diatom sys- tem are compared with those obtained using a HPC cluster.
2013
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11391/1148672
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