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. © 2011 Springer-Verlag.
Cite
CITATION STYLE
Pacifici, L., Nalli, D., Skouteris, D., & Laganà, A. (2011). Time dependent quantum reactive scattering on GPU. In Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) (Vol. 6784 LNCS, pp. 428–441). https://doi.org/10.1007/978-3-642-21931-3_33
Register to see more suggestions
Mendeley helps you to discover research relevant for your work.
