Skip to main content
SpringerLink
Log in

Atomic Physics on High-Performance (Parallel) Computers

  • Chapter
New Directions in Atomic Physics

Part of the book series: Physics of Atoms and Molecules ((PAMO))

  • 271 Accesses

Abstract

Over the past decade high-performance computers have been used to model and predict accurately a wide range of physical properties and phenomena. This chapter provides an overview of some of the work on high-performance parallel computers carried out with support from the EPSRC High-Performance Computing Initiative (HPCI) since 1994.

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 169.00
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 219.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD 219.99
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

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. Research Requirements for High Performance Computing SERC (September 1992).

    Google Scholar 

  2. A Review of Supercomputing, 1991–1994 EPSRC (1995).

    Google Scholar 

  3. Computational Research on the Cray T3D — the First Two Years EPSRC (October 1996) ISBN 1-899371-86-9.

    Google Scholar 

  4. R.J. Allan, M.F. Guest, A.D. Simpson, D.S. Henty and D.A. Nicole, High Performance Computing Plenum Publishing Company, Guildford (1998) in press.

    Google Scholar 

  5. HPC Profile is published six times a year by CLRC on behalf of the EPSRC, to disseminate information of interest to HPC and distributed computer users including the CCPs and HPCI consortia. It is available online at http://www.dci.clrc.ac.uk/Activity.asp? HPC Profile or by free subscription to HPC Profiledl.ac.uk.

  6. HPC News is published by the University of Edinburgh Parallel Computing Centre to provide information on the national T3D and T3E services, related activities and information about the HPCI Consortia. Contact epcc-supported.ac.uk.

    Google Scholar 

  7. W. Smith, T.R. Forester, DL-POLY, distributed by Daresbury Laboratory on behalf of CCP5 (1996)}. More information can be found via the WWW at URL http://www.dl.ac.uk/TCSC/Software/DL-POLY.

  8. M.F. Guest, J.H. van Lenthe, K. Kendrick, K. Schöffel, P. Sherwood, R.D. Amos, R.J. Buenker, M. Dupuis, N.C. Handy, I.H. Hillier, P.J. Knowles, V. Bonacic-Koutecky, W. von Niessen, A.P. Rendell, V.R. Saunders and A.J. Stone, GAMESS-UK, distributed by Computing for Science Ltd. on behalf of CCP1 (1996)}. More information can be found via the WWW at URL http://www.dl.ac.uk/TCSC/QuantumChem/Codes/GAMESS-UK.

  9. A.J. Dobbyn, P.J. Knowles and R.J. Harrison, Parallel contracted multi-reference configuration interaction, J. Comp. Chemistry (1997).

    Google Scholar 

  10. C. Pisani, R. Dovesi and C. Roetti, Hartree-Fock ab initio Treatment of Crystalline Systems, Lecture notes in chemistry, Springer-Verlag, Heidelberg (1988). CRYSTAL95 is distributed by the University of Torino and Daresbury Laboratory. More information can be found via the WWW at URL http://www.dl.ac.uk/TCSC/Software/CRYSTAL.

    Book  Google Scholar 

  11. More information can be found via the WWW at URL http://www.dl.ac.uk/TCSC/projects/UKCP/ukcp.html.

  12. C.M. Goringe, E. Hernandez, M.J. Gillan and I.J. Bush, Linear-scaling DFT Pseudopotential Calculations on Parallel Computers, Comp. Phys. Comms. (1997).

    Google Scholar 

  13. MPI: A Message-Passing Interface Standard, Message Passing Interface Forum (1995).

    Google Scholar 

  14. ISO/IEC 1539:1991 Standard obtainable for 185 Swiss francs from ISO Publications, 1 rue de Varembe, Case postale 56, CH-1211 Geneva 20, Switzerland, Fax. +41 22 734 10 79.

    Google Scholar 

  15. ANSI X3.198–1992 Standard from ANSI, 1430 Broadway, New York, N.Y. 10018 or in electronic PostScript or ASCII form from Unicomp at a cost and under conditions agreed by ISO. Contact walt@fortran. com.

    Google Scholar 

  16. L.S. Blackford, J. Choi, A. Cleary, E. D’Azevedo, J. Demmel, I. Dhillon, J. Dongarra, S. Ham-marling, G. Henry, A. Petitet, K. Stanley, D. Walker and R.C. Whaley, ScaLAPACK Users” Guide, SIAM ISBN 0-89871-397-8 (1997). Scalapack Users” Guide is available in html form from WWW URL http://www.netlib.org/scalapack/slug/scalapackslug.html.

  17. User manual and the QUANTXS program is distributed by Daresbury Laboratory on behalf of CCP6. See WWW URL http://www.dci.clrc.ac.uk/Activity.asp?CCP6.

  18. D.E. Manolopoulos, An improved log-derivative method for Inelastic Scattering J. Chem. Phys 85:6425–9 (1986).

    Article  ADS  Google Scholar 

  19. R.J. Allan, Introduction to charge-transfer theory and calculations, and documentation for the EIKONXS program (parallel version), Daresbury Laboratory (1989) The EIKONXS program is available from WWW URL http://www.dci.clrc.ac.uk/Activity.asp? CCP6.

  20. Bulirsch and Stoer Numerische Mathematik.

    Google Scholar 

  21. L.F. Errea L. Mendez and A. Riera, J. Phys. B: At. Mol. Phys. 15:101–10 (1982).

    Article  ADS  Google Scholar 

  22. D. Madison, R. Calhoun and W. Shelton, Triple differential cross section for electron impact ionization of helium, Phys. Rev. A16:552–62 (1977).

    ADS  Google Scholar 

  23. S.P. Lucey, J. Rasch and Colm T. Whelan, On the use of analytic ansatz wavefunctions in the study of (e,2e) processes, Proc. Roy. Soc. A (1998) in press.

    Google Scholar 

  24. J. Rasch, (e,2e) Processes with Neutral Atom Targets, Ph. D. Thesis, University of Cambridge (August 1996).

    Google Scholar 

  25. J. Rasch, S.P. Lucey, Colm T. Whelan and H.R.J. Walters, Comp. Phys. Comm. 101:197–205 (1997).

    Article  MathSciNet  ADS  MATH  Google Scholar 

  26. S.P. Lucey, J. Rasch, Colm T. Whelan and H.R.J. Walters in: Proceedings of the 14th International Conference on Application of Accelerators in Research and Industry Denton, 215 (1996).

    Google Scholar 

  27. S.P. Lucey et al., in: Coincidence Studies of Electron and Photon Impact Ionization, proceedings of the International Conference, Belfast 1996, Colm T. Whelan ed., University of Cambridge (1997).

    Google Scholar 

  28. J.M. Hutson and S. Green, MOLSCAT version 12, distributed in the U.K. by J.M. Hutson via CCP6 (1993).

    Google Scholar 

  29. I.J. Bush User Manual for Parallel MOLSCAT v.1, Daresbury Laboratory (November 1994).

    Google Scholar 

  30. V.M. Burke and C.J. Noble FARM — a flexible asymptotic R-matrix package, Comp. Phys. Comm. 85:471 (1995).

    Article  ADS  Google Scholar 

  31. M.J. Seaton, Atomic data for opacity calculations, J. Phys. B: At. Mol. Phys. 20:6363 (1987).

    Article  ADS  Google Scholar 

  32. K.L. Baluja, P.G. Burke and L.A. Morgan, R-matrix propagation program for solving coupled second-order differential equations, Comp. Phys. Comm. 27:299 (1982).

    Article  ADS  Google Scholar 

  33. D. Elwood, G. Fann and R. Littlefield, Parallel Eigensolver System, User Manual available from ftp://pnl.gov PNNL (1994).

    Google Scholar 

  34. A.G. Sunderland, J.W. Heggarty, C.J. Noble and N.S. Scott, 1D propagation of large R-matrices on distributed memory parallel computers, Comp. Phys. Comms. (1998) in press.

    Google Scholar 

  35. J. Tennyson, J.R. Henderson and N.G. Fulton, Comp. Phys. Comms., 86:175 (1995).

    Article  ADS  Google Scholar 

  36. O.L. Polyansky, N.F. Zobov, S. Viti, J. Tennyson, P.F. Bernath and L. Wallace, Science, 277:346 (1997).

    Article  ADS  Google Scholar 

  37. NAG Fortran Library Manual, Mark 17, Vol. 4 NAG Ltd., Oxford (1996).

    Google Scholar 

  38. R.J. Allan and I.J. Bush, Parallel Application Software on High Performance Computers: Parallel Diagonalisation Routines. Edition 3, Daresbury Laboratory (1996) available on WWW URL http://www. dci.clrc.ac.uk/Activity.asp? HPCI under “publications”}.

  39. K. Maschhoff and D. Sorensen A portable implementation of ARPACK for distributed memory parallel architectures Preliminary proceedings, Copper Mountain Conference on Iterative Methods (1996).

    Google Scholar 

  40. H.Y. Mussa, J. Tennyson, C.J. Noble and R.J. Allan, Rotation-vibration calculations using massively parallel computers, Comp. Phys. Comms., 108:29–37 (1997).

    Article  ADS  Google Scholar 

  41. H. Tal-Ezer and R. Kosloff J. Chem. Phys., 81:3967 (1984).

    Article  ADS  Google Scholar 

  42. F. Gögtas, Ph.D. Thesis, University of Bristol (1995).

    Google Scholar 

  43. R.J. Allan, I.J. Bush, D. Henty and T. Bush, Parallel Application Software on High Performance Computers: Serial and Parallel FFT Routines, Daresbury Laboratory (1996) available on WWW URL

    Google Scholar 

  44. http://www.dci.clrc.ac.uk/Activity.asp? HPCI under “publications”.

  45. P.N. Swarztrauber, Vectorizing the FFTs, in Parallel Computations, (G. Rodrigue, ed.), pp51–83 Academic Press (1982).

    Google Scholar 

  46. S. Gray and D. Manolopoulos, Symplectic integrators tailored to the time-dependent Schrödinger equation, J. Chem. Phys., 104:7099–112 (1996).

    Article  ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. HPCI Centre, CLRC Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, UK

    R. J. Allan

Authors
  1. R. J. Allan
    View author publications

    You can also search for this author in PubMed Google Scholar

Editor information

Editors and Affiliations

  1. University of Cambridge, Cambridge, England

    Colm T. Whelan

  2. University of Frankfurt am Main, Frankfurt, Germany

    R. M. Dreizler

  3. University of Tennessee, Knoxville, Tennessee, USA

    J. H. Macek

  4. Oak Ridge National Laboratory, Oak Ridge, Tennessee, USA

    J. H. Macek

  5. The Queen’s University of Belfast, Belfast, Northern Ireland

    H. R. J. Walters

Rights and permissions

Reprints and permissions

Copyright information

© 1999 Springer Science+Business Media New York

About this chapter

Cite this chapter

Allan, R.J. (1999). Atomic Physics on High-Performance (Parallel) Computers. In: Whelan, C.T., Dreizler, R.M., Macek, J.H., Walters, H.R.J. (eds) New Directions in Atomic Physics. Physics of Atoms and Molecules. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-4721-1_30

Download citation

  • DOI: https://doi.org/10.1007/978-1-4615-4721-1_30

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4613-7139-7

  • Online ISBN: 978-1-4615-4721-1

  • eBook Packages: Springer Book Archive

Publish with us

Policies and ethics

Search

Navigation