Quantum reactive scattering on innovative computing platforms Original Research Article

The possibility of implementing quantum reactive scattering programs on cheap platforms, originally used for graphic purposes only, has been investigated using a NVIDIA GPU. After a conversion of the code considered from Fortran to C and its deep restructuring for exploiting the GPU key features, significant speedups have been obtained for RWAVEPR, a time dependent quantum reactive scattering code propagating in time a complex wavepacket. As benchmark calculations those concerned with the evaluation of the reactive probabilities of the Cl+H2 and the N+N2 reactions have been considered.