Quantum reactive scattering on innovative computing platforms
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.
gpu gpgpu cuda quantum time dependent chebyshev triatomic reactions