GQSD: The program for the graphic processing units accelerated quantum scattering dynamics

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...

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Bibliographic Details
Published in:International journal of quantum chemistry 2015-06, Vol.115 (11), p.738-743
Main Authors: Zhang, Pei-Yu, Han, Ke-Li
Format: Article
Language:English
Subjects:
Chemistry
collision dynamics
differential cross sections
GPU
Physical chemistry
Quantum physics
reaction probabilities
time-dependent wavepacket
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Summary: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) © 2015 Wiley Periodicals, Inc. GQSD is a GPU accelerated quantum scattering dynamics code. Two versions of the software are available with the propagation of wavepacket in reactant and product Jacobi coordinates systems, respectively. Taking advantage of the massive parallelization capability of GPUs yields a code which is order of magnitude faster than when running serially on CPUs.
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.24880