Petascale computations for Large-scale Atomic and Molecular collisions

Brendan M McLaughlin, Connor P Ballance
Centre for Theoretical Atomic, Molecular and Optical Physics (CTAMOP), School of Mathematics & Physics, The David Bates Building, Queen’s University, 7 College Park, Belfast BT7 1NN, UK
arXiv:1403.5524 [cs.DC], (21 Mar 2014)


   author={McLaughlin}, B.~M and {Ballance}, C.~P},

   title={"{Petascale computations for Large-scale Atomic and Molecular collisions}"},

   journal={ArXiv e-prints},




   keywords={Computer Science – Distributed, Parallel, and Cluster Computing, Physics – Atomic Physics, Physics – Computational Physics},




   adsnote={Provided by the SAO/NASA Astrophysics Data System}


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Petaflop architectures are currently being utilized efficiently to perform large scale computations in Atomic, Molecular and Optical Collisions. We solve the Schroedinger 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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