Skip to main content
SpringerLink
Log in

PAMOP: Petascale Atomic, Molecular and Optical Collision Calculations

  • Conference paper
  • First Online:
High Performance Computing in Science and Engineering ‘14

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. In this report, various examples are shown of our theoretical results compared with experimental results obtained from Synchrotron Radiation facilities where the Cray architecture at HLRS is playing an integral part in our computational projects.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Log in via an institution
Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 129.00
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 169.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD 169.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

References

  1. Al Shorman, M.M., Gharaibeh, M.F., Bizau, J.M., Cubaynes, D., Guilbaud, S., El Hassan, N., Miron, C., Nicolas, C., Robert, E., Sakho, I., Blancard, C., McLaughlin, B.M.: K-Shell photoionization of Be-like and Li-like ions of atomic nitrogen: experiment and theory. J. Phys. B: At. Mol. Opt. Phys. 46, 195701 (2013)

    Article  Google Scholar 

  2. Ballance, C.P., Griffin, D.C.: Relativistic radiatively damped R-matrix calculation of the electron-impact excitation of W46+. J. Phys. B: At. Mol. Opt. Phys. 39, 3617 (2006)

    Article  Google Scholar 

  3. Ballance, C.P., Loch, S.D., Pindzola, M.S., Griffin, D.C.: Electron-impact excitation and ionization of W3+for the determination of tungsten influx in a fusion plasma. J. Phys. B: At. Mol. Opt. Phys. 46, 055202 (2013)

    Article  Google Scholar 

  4. Bizau, J.M., Esteva, J.-M., Cubaynes, D., Wuilleumier, F.J., Blancard, C., Compant La Fontaine, A., Couillaud, C., Lachkar, J., Marmoret, R., Rmond, C., Bruneau, J., Hitz, D., Ludwig, P., Delaunay, M.: Photoionization of highly charged ions using an ECR ion source and undulator radiation. Phys. Rev. Lett. 84, 435 (2000)

    Google Scholar 

  5. Covington, A.M., Aguilar, A., Covington, I.R., Hinojosa, G., Shirley, C.A., Phaneuf, R.A., Álvarez, I., Cisneros, C., Dominguez-Lopez, I., Sant’Anna, M.M., Schlachter, A.S., Ballance, C.P., McLaughlin, B.M.: Valence-shell photoionization of chlorinelike Ar+ions. Phys. Rev. A 84, 013413 (2011)

    Article  Google Scholar 

  6. Fivet, V., Bautista, M.A., Ballance, C.P.: Fine-structure photoionization cross sections of Fe II. J. Phys. B: At. Mol. Opt. Phys. 45, 035201 (2012)

    Article  Google Scholar 

  7. Gharaibeh, M.F., Bizau, J.M., Cubaynes, D., Guilbaud, S., El Hassan, N., Al Shorman, M.M., Miron, C., Nicolas, C., Robert, E., Blancard, C., McLaughlin, B.M.: K-shell photoionization of singly ionized atomic nitrogen: experiment and theory. J. Phys. B: At. Mol. Opt. Phys. 44, 175208 (2011)

    Article  Google Scholar 

  8. Gharaibeh, M.F., El Hassan, N., Al Shorman, M.M., Bizau, J.M., Cubaynes, D., Guilbaud, S., Blancard, C., McLaughlin, B.M.: K-shell photoionization of B-like atomic nitrogen ions: experiment and theory. J. Phys. B: At. Mol. Opt. Phys. 47, 065201 (2014)

    Article  Google Scholar 

  9. Hasoglu, M.F., Abdel Naby, S.A., Gorczyca, T.W., Drake, J.J., McLaughlin, B.M.: K-shell photoabsorption studies of the carbon isonuclear sequence. Astrophys. J. 724, 1296 (2010)

    Article  Google Scholar 

  10. Kallman, T.R.: Challenges of plasma modelling: current status and future plans. Space Sci. Rev. 157, 177 (2010)

    Article  Google Scholar 

  11. McLaughlin, B.M.: Inner-shell photoionization, fluorescence and Auger yields. In: Ferland, G., Savin, D.W. (eds.) Spectroscopic Challenges of Photoionized Plasma, Kentucky. ASP Conference Series, vol. 247, p. 87. Astronomical Society of the Pacific, San Francisco (2001)

    Google Scholar 

  12. McLaughlin, B.M., Ballance, C.P.: Photoionization cross section calculations for the halogen-like ions Kr+and Xe+. J. Phys. B: At. Mol. Opt. Phys. 45, 085701 (2012)

    Article  Google Scholar 

  13. McLaughlin, B.M., Ballance, C.P.: Photoionization cross-sections for the trans-iron element Se+from 18 eV to 31 eV. J. Phys. B: At. Mol. Opt. Phys. 45, 095202 (2012)

    Article  Google Scholar 

  14. McLaughlin, B.M., Ballance, C.P.: Photoionization, fluorescence and inner-shell processes. In: McGraw-Hill (ed) McGraw-Hill Yearbook of Science and Technology, p. 281. McGraw Hill, New York (2013)

    Google Scholar 

  15. McLaughlin, B.M., Ballance, C.P., Bown, K.P., Gardenghi, D.J., Stolte, W.C.: High precision K-shell photoabsorption cross sectons for atomic oxygen: experiment and theory. Astrophys. J 771, L8 (2013) & 779, L31 (2013)

    Google Scholar 

  16. McLaughlin, B.M., Ballance, C.P., Kilcoyne, A.L.D., Phaneuf, R.A., Hellhund, J., Schippers, S., Müller, A.: Valence shell photoionization of Hf-like (W2+) and Lu-like (W3+) ions of atomic tungsten: experiment and theory. J. Phys. B: At. Mol. Opt. Phys. (2014, submitted for publication)

    Google Scholar 

  17. Müller, A., Schippers, S., Phaneuf, R.A., Scully, S.W.J., Aguilar, A., Cisneros, C., Gharaibeh, M.F., Schlachter, A.S., McLaughlin, B.M.: K-shell photoionization of Be-like Boron (B+) ions: experiment and theory. J. Phys. B: At. Mol. Opt. Phys. 47, 135201 (2014)

    Article  Google Scholar 

  18. Müller, A., Schippers, S., Esteves-Macaluso, D., Habibi, M., Aguilar, A., Kilcoyne, A.L.D., Phaneuf, R.A., Ballance, C.P., McLaughlin, B.M.: High resolution valence shell photoionization of Ag-like (Xe7+) xenon ions: experiment and theory. J. Phys. B: At. Mol. Opt. Phys. 47, 215202 (2014)

    Article  Google Scholar 

  19. Saloman, E.B.: Energy levels and observed spectral lines of Xenon, Xe I through Xe LIV. J. Phys. Chem. Ref. Data 33, 765 (2004)

    Article  Google Scholar 

  20. Sant’Anna, M.M., Schlachter, A.S., Öhrwall, G., Stolte, W.C., Lindle, D.W., McLaughlin, B.M.: K-shell X-ray spectroscopy of atomic nitrogen. Phys. Rev. Lett. 107, 033001 (2011)

    Article  Google Scholar 

  21. Schippers, S., Müller, A., Esteves, D., Habibi, M., Aguilar, A., Kilcoyne, A.L.D.: Experimental absolute cross section for photoionization of Xe7+. J. Phys. Conf. Ser. 194, 022094 (2009)

    Article  Google Scholar 

  22. Schippers, S., Ricz, S., Buhr, T., Borovik Jr, A., Hellhund, J., Holste, K., Huber, K., Schäfer, H.-J., Schury, D., Klumpp, S., Mertens, K., Martins, M., Flesch, R., Ulrich, G., Rühl, E., Jahnke, T., Lower, J., Metz, D., Schmidt, L. P. H., Schöffler, M., Williams, J. B., Glaser, L., Scholz, F., Seltmann, J., Viefhaus, J., Dorn, A., Wolf, A., Ullrich J. and Müller, A.: Absolute cross sections for photoionization of Xeq+ions (1 ≤ q ≤ 5) at the 3d ionization threshold. J. Phys. B: At. Mol. Opt. Phys. 47, 115602 (2014)

    Article  Google Scholar 

Download references

Acknowledgements

A Müller acknowledge support by Deutsche Forschungsgemeinschaft under project number Mu 1068/10 and through NATO Collaborative Linkage grant 976362 as well as by the US Department of Energy (DoE) under contract DE-AC03-76SF-00098 and grant DE-FG02-03ER15424. M S Pindzola and C P Ballance were supported by US Department of Energy (DOE) and US National Science Foundation grants through Auburn University. B M McLaughlin acknowledges support from the US National Science Foundation through a grant to ITAMP at the Harvard-Smithsonian Center for Astrophysics, under the visitor’s program, the RTRA network Triangle de le Physiqueand a visiting research fellowship (VRF) from Queen’s University Belfast. This research used computational resources 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. 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.

Author information

Authors and Affiliations

  1. School of Mathematics & Physics, Centre for Theoretical Atomic, Molecular and Optical Physics (CTAMOP), The David Bates Building, Queen’s University, 7 College Park, Belfast, BT7 1NN, UK

    B. M. McLaughlin

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

    C. P. Ballance & M. S. Pindzola

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

    A. Müller

Authors
  1. B. M. McLaughlin
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. C. P. Ballance
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. M. S. Pindzola
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. A. Müller
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to B. M. McLaughlin .

Editor information

Editors and Affiliations

  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. HöchstleistungsrechenzentrumStuttgart (HLRS), Universität Stuttgart, Stuttgart, Germany

    Michael M. Resch

Rights and permissions

Reprints and permissions

Copyright information

© 2015 Springer International Publishing Switzerland

About this paper

Cite this paper

McLaughlin, B.M., Ballance, C.P., Pindzola, M.S., Müller, A. (2015). PAMOP: Petascale Atomic, Molecular and Optical Collision Calculations. In: Nagel, W., Kröner, D., Resch, M. (eds) High Performance Computing in Science and Engineering ‘14. Springer, Cham. https://doi.org/10.1007/978-3-319-10810-0_4

Download citation

Publish with us

Policies and ethics

Search

Navigation