Abstract
Petaflop architectures are currently being utilized efficiently to perform large scale computations in Atomic, Molecular and Optical Collisions. We solve the Schrödinger or Dirac equation for the appropriate collision problem using the R-matrix or R-matrix with pseudo-states approach. We briefly outline the parallel methodology used and implemented for the current suite of Breit-Pauli and DARC codes. Various examples are shown of our theoretical results compared with those obtained from Synchrotron Radiation facilities and from Satellite observations. We also indicate future directions and implementation of the R-matrix codes on emerging GPU architectures.
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References
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Acknowledgements
C P Ballance was supported by US Department of Energy (DoE) grants through Auburn University. B M McLaughlin acknowledges support by the US National Science Foundation through a grant to ITAMP at the Harvard-Smithsonian Center for Astrophysics and a visiting research fellowship from Queen’s University Belfast. The computational work was carried out at the National Energy Research Scientific Computing Center in Oakland, CA, USA, the Kraken XT5 facility at the National Institute for Computational Science (NICS) in Knoxville, TN, USA and at the High Performance Computing Center Stuttgart (HLRS) of the University of Stuttgart, Stuttgart, Germany. The Kraken XT5 facility is a resource of the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number OCI-1053575. This research also used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.
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McLaughlin, B.M., Ballance, C.P. (2015). Petascale Computations for Large-Scale Atomic and Molecular Collisions. In: Resch, M., Bez, W., Focht, E., Kobayashi, H., Patel, N. (eds) Sustained Simulation Performance 2014. Springer, Cham. https://doi.org/10.1007/978-3-319-10626-7_15
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DOI: https://doi.org/10.1007/978-3-319-10626-7_15
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