Time dependent quantum reactive scattering on GPU

Authors:
Leonardo Pacifici;Danilo Nalli;Dimitris Skouteris;Antonio Laganà
Affiliations:
Department of Chemistry, University of Perugia, Perugia, Italy;Department of Mathematics and Informatics, University of Perugia, Perugia, Italy;Department of Chemistry, University of Perugia, Perugia, Italy;Department of Chemistry, University of Perugia, Perugia, Italy
Venue:
ICCSA'11 Proceedings of the 2011 international conference on Computational science and its applications - Volume Part III
Year:
2011

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Quantum reactive scattering calculations on GPU

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Abstract

The computational core of the time dependent (TD) wavepacket program RWAVEPR has been implemented on a NVIDIA GPU of the GTX class. The TD program is a quantum wavepacket code that integrates the time-dependent Schrödinger equation for the generic atom-diatom reaction. In particular, the work has focused on the propagation procedure of the program, represented by the miham and lowpass routines, by implementing a fine grain model of parallelism on the GPU. Various features of the NVIDIA GPU have been exploited and different models of parallelism have been implemented and tested. Elapsed times and speed-ups for an atom-diatom chemical reaction have been calculated on the GPU and compared with the related CPU ones.