GQSD: The Program for the Graphic Processing Units Accelerated Quantum Scattering Dynamics

摘要

We describe in detail a graphic processing unit (GPU) based program that uses time-dependent wavepacket method for state-to-state quantum scattering dynamics of triatomic systems. Two versions of the program are available with the propagation of wavepacket in reactant and product Jacobi coordinates systems, respectively. Two newly programmed methods are used to accelerate parallel computation of propagation and coordinate transformation of wave-packet. Parallel performance on two GPUs was shown to reach two orders of magnitude higher than serial performance on central processing unit (CPU) (c) 2015 Wiley Periodicals, Inc.