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PAMOP2: State-of-the-Art Computations for Atomic, Molecular and Optical Processes

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High Performance Computing in Science and Engineering '19

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Abstract

Our prime computational effort is to support current and future measurements of atomic photoionization cross-sections at various synchrotron radiation facilities, and ion-atom collision experiments, together with plasma, fusion and astrophysical applications. We solve the Schrödinger or Dirac equation using the R-matrix method from first principles. A time-dependent close coupling approach is used to investigate ion-atom excitation and electron-impact ionization. Finally, we present cross-sections and rates for molecule-molecule interactions and radiative association reactions between atoms of interest in astrophysics.

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Acknowledgements

A Müller acknowledges support by Deutsche Forschungsgemeinschaft under project number Mu-1068/20. B M McLaughlin acknowledges support from the US National Science Foundation through a grant to ITAMP at the Harvard-Smithsonian Center for Astrophysics, the University of Georgia at Athens for the award of an adjunct professorship, and Queen’s University Belfast for a visiting research fellowship (VRF). ITAMP is supported in part by a grant from the NSF to the Smithsonian Astrophysical Observatory and Harvard University. M S Pindzola acknowledges support by NSF and NASA grants through Auburn University. P C Stancil acknowledges support from NASA grants through University of Georgia at Athens. The authors gratefully acknowledge the Gauss Centre for Supercomputing e.V. (www.gauss-centre.eu) for funding this project by providing computing time on the GCS Supercomputer hazel hen at Höchstleistungsrechenzentrum Stuttgart (www.hlrs.de). This research also used computational resources at the National Energy Research Scientific Computing Center (nersc) in Berkeley, CA, USA. The Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, provided additional computational resources, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the US Department of Energy under Contract No. DE-AC02-05CH11231.

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Authors and Affiliations

  1. Centre for Theoretical Atomic, Molecular and Optical Physics (CTAMOP), School of Mathematics & Physics, Queen’s University Belfast, Belfast, BT7 1NN, UK

    B. M. McLaughlin, C. P. Ballance & R. T. Smyth

  2. Department of Physics, Auburn University, 206 Allison Laboratory, Auburn, AL, 36849, USA

    M. S. Pindzola

  3. Department of Physics and Astronomy and the Center for Simulational Physics, University of Georgia, Athens, GA, 30602-2451, USA

    P. C. Stancil

  4. Institute for Theoretical Atomic, Molecular and Optical Physics, Center for Astrophysics | Harvard & Smithsonian, 60 Garden Street, Cambridge, MA, 02138, USA

    J. F. Babb

  5. Institut für Atom- und Molekülphysik, Justus-Liebig-Universität Giessen, 35392, Giessen, Germany

    A. Müller

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  1. B. M. McLaughlin
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  2. C. P. Ballance
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  3. R. T. Smyth
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  4. M. S. Pindzola
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  5. P. C. Stancil
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  6. J. F. Babb
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  7. A. Müller
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Correspondence to B. M. McLaughlin .

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  1. Zentrum für Informationsdienste und Hochleistungsrechnen (ZIH), Technische Universität Dresden, Dresden, Germany

    Wolfgang E. Nagel

  2. Abteilung für Angewandte Mathematik, Universität Freiburg, Freiburg, Germany

    Dietmar H. Kröner

  3. Höchstleistungsrechenzentrum Stuttgart (HLRS), Universität Stuttgart, Stuttgart, Germany

    Michael M. Resch

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McLaughlin, B.M. et al. (2021). PAMOP2: State-of-the-Art Computations for Atomic, Molecular and Optical Processes. In: Nagel, W.E., Kröner, D.H., Resch, M.M. (eds) High Performance Computing in Science and Engineering '19. Springer, Cham. https://doi.org/10.1007/978-3-030-66792-4_3

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