Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 179, Issue 8, Pages 569-578Publisher
ELSEVIER
DOI: 10.1016/j.cpc.2008.05.004
Keywords
Wavepackets; Reactive scattering; Quantum dynamics; Parallel computing
Funding
- Office of Basic Energy Sciences
- Division of Chemical Sciences
- US Department of Energy [DE-AC02-06CH11357]
- Centre for Computational Molecular Science
- Australian Institute for Bioengineering and Nanotechnology
- University of Queensland, Australia
- University of Queensland and the Queensland Smart State Research Facilities Fund
- APAC National Facility
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A parallel computer code for the calculation of quantum state-to-state atom-diatom differential reactive cross sections is presented and discussed. The code is based on the real wavepacket approach. The theory underlying the code is discussed and the parallelisation methods used are described. All the input parameters needed by the program are described. Results of test calculations to investigate the scaling properties of the code with grid size and number of processors are presented. (C) 2008 Elsevier B.V. All rights reserved.
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