Skip to main content
SpringerLink
Log in

New Vistas for First-Principles Simulation

  • Chapter
High-Performance Computing

  • 456 Accesses

Abstract

We review recent progress in the first-principles treatment of condensed matter, with particular attention to the work of the UKCP consortium on the Cray T3D at EPCC. It is shown that HPC facilities are allowing first-principles methods to be innovatively applied in a great variety of fields, including surface science, catalytic chemistry, materials science and the earth sciences. We describe examples of UKCP work on molecular processes on metal and oxide surfaces, nanoindentation, acid-base reactions in zeolites, complex defects in oxides and semiconductors, liquid iron under Earth’s core conditions, and liquid crystals. Recent progress in the development of linearscaling first-principles techniques is also outlined. The vital role of HPC for future progress is stressed.

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 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

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. M.C. Payne, MR Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Rev. Mod. Phys., 64:1045 (1992).

    Article  CAS  Google Scholar 

  2. M.J. Gillan, Contemp. Phys., 38:115 (1997).

    Article  CAS  Google Scholar 

  3. L.J. Clarke, I. Štich and M.C. Payne, Comput. Phys. Commun., 72:14 (1992).

    Article  CAS  Google Scholar 

  4. J.A. White, D.M. Bird, M.C. Payne and I. Štich, Phys. Rev. Lett., 73:1404 (1994).

    Article  CAS  Google Scholar 

  5. M. Kay, G.R. Darling, S. Holloway, J.A. White and D.M. Bird, Chem. Phys. Lett., 245:311 (1995).

    Article  CAS  Google Scholar 

  6. J.A. White, D.M. Bird and M.C. Payne, Phys. Rev. B, 53:1667 (1996).

    Article  CAS  Google Scholar 

  7. P.A. Gravil, J.A. White and D.M. Bird, Surf. Sci., 352–354 (1996).

    Google Scholar 

  8. P.A. Gravil, D.M. Bird and J.A, White, Phys. Rev. Lett., 77:3933 (1996).

    Article  CAS  Google Scholar 

  9. D.M. Bird and RA. Gravil, Surf. Sci., 377-9:555 (1997).

    Article  Google Scholar 

  10. A. Alavi, R Hu, T. Deutsch, P.L. Silvistrelli and J. Hutter, Phys. Rev. Lett., submitted.

    Google Scholar 

  11. L.N. Kantorovich, J.M. Holender and M.J. Gillan, Surf. Sci., 343:221 (1995).

    Article  CAS  Google Scholar 

  12. L.N. Kantorovich, M.J. Gillan and J.A. White, J. Chem. Soc. Faraday Trans., 92:2075 (1996).

    Article  CAS  Google Scholar 

  13. L.N. Kantorovich and M.J. Gillan, Surf. Sci., 374:373 (1997).

    Article  CAS  Google Scholar 

  14. L.N. Kantorovich and M.J. Gillan, Surf. Sci., 376:169 (1997).

    Article  CAS  Google Scholar 

  15. P.J.D. Lindan, N.M. Harrison, J.M. Holender, M.J. Gillan and M.C. Payne, Surf. Sci., 364:431 (1996).

    Article  CAS  Google Scholar 

  16. P.J.D. Lindan, N.M. Harrison, J.M. Holender and M.J. Gillan, Chem. Phys. Lett., 261:246 (1996).

    Article  CAS  Google Scholar 

  17. P.J.D. Lindan, N.M. Harrison, J.A. White and M.J. Gillan, Phys. Rev. B, 55:15919 (1997).

    Article  CAS  Google Scholar 

  18. P.J.D. Lindan, N.M. Harrison and M.J. Gillan, Phys. Rev. Lett., 80:762 (1998).

    Article  CAS  Google Scholar 

  19. R. Perez, M.C. Payne and A.D. Simpson, Phys. Rev. Lett., 75:4748 (1995).

    Article  CAS  Google Scholar 

  20. R. Perez, M.C. Payne, I. Štich and K. Terakura, Phys. Rev. Lett., 78:678 (1997).

    Article  CAS  Google Scholar 

  21. R. Shah, M.C. Payne, M.-H. Lee and J.D. Gale, Science, 271:1395 (1996).

    Article  CAS  Google Scholar 

  22. R. Shah, J.D. Gale and M.C. Payne, J. Phys. Chem., 100:11688 (1996).

    Article  CAS  Google Scholar 

  23. R. Shah, J.D. Gale and M.C. Payne, Int. J. Quantum Chem., 61:393 (1997).

    Article  CAS  Google Scholar 

  24. R. Shah, J.D. Gale and M.C. Payne, Chem. Comm., 1:131 (1997).

    Article  Google Scholar 

  25. R. Shah, J.D. Gale and M.C. Payne, Phase Trans., 61:67 (1997).

    Article  CAS  Google Scholar 

  26. R. Shah, J.D. Gale and M.C. Payne, J. Phys. Chem. B, 101:4787 (1997).

    Article  CAS  Google Scholar 

  27. I. Dawson, RD. Bristowe, M.-H. Lee, M.C. Payne, M.D. Segall and J.A. White, Phys. Rev. B, 54:13727 (1996).

    Article  CAS  Google Scholar 

  28. I. Dawson, P.D. Bristowe, M.C. Payne and M.-H. Lee, Mat. Res. Soc. Proc, 408:271 (1996).

    Article  CAS  Google Scholar 

  29. I. Dawson, P.D. Bristowe, J.A. White and M.C. Payne, Mat Res. Soc. Proc, 409:453 (1997).

    Google Scholar 

  30. I. Štich, R. Car and M. Parrinello, Phys. Rev. Lett., 63:2240 (1989).

    Article  Google Scholar 

  31. J.M. Holender, M.J. Gillan, M.C. Payne and A.D. Simpson, Phys. Rev. B, 52:967 (1995).

    Article  CAS  Google Scholar 

  32. F. Kirchhoff, J.M. Holender and M.J. Gillan, Europhys. Lett., 33:605 (1996).

    Article  CAS  Google Scholar 

  33. F. Kirchhoff, J.M. Holender and M.J. Gillan, Phys. Rev. B, 54:190 (1996).

    Article  CAS  Google Scholar 

  34. L. Vočadlo, G. de Wijs, G. Kresse, M.J. Gillan and G.D. Price, Faraday Disc., 106:205 (1997).

    Article  Google Scholar 

  35. G.A. de Wijs, G. Kresse, L. Vocadlo, D. Dobson, D. Alfe, M J. Gillan and G.D. Price, Nature, in press.

    Google Scholar 

  36. S.J. Clark, C.J. Adam, J.A. White, G.J. Ackland and J. Crain, Liquid Crystals, 22:469 (1997).

    Article  CAS  Google Scholar 

  37. C.J. Adam, S.J. Clark, G.J. Ackland and J. Crain, Phys. Rev. E, 55:5641 (1997).

    Article  CAS  Google Scholar 

  38. E. Hernández, M.J. Gillan and C.M. Goringe, Phys. Rev. B, 53:7147 (1996).

    Article  Google Scholar 

  39. CM. Goringe, E. Hernandez, CM. Goringe and I.J. Bush, Comput. Phys. Commun., 102:1 (1997).

    Article  CAS  Google Scholar 

  40. M.J. Gillan, D. Bowler, C. Goringe and E. Hernandez, Proc. Symposium on Complex Liquids, Nagoya, 1997, T. Fujiwara et al.eds., in press.

    Google Scholar 

  41. B.J. Jesson, M. Foley and P.A. Madden, Phys. Rev. B, 55:4941 (1997).

    Article  CAS  Google Scholar 

  42. S. Watson, B.J. Jesson, E.A. Carter and P.A. Madden, Europhys. Lett., accepted.

    Google Scholar 

  43. A. De Vita, I. Štich, M.J. Gillan, M.C. Payne and L.J. Clarke, Phys. Rev. Lett. 71:1276 (1993).

    Article  Google Scholar 

  44. K. Laasonen, M. Sprik, M. Parrinello and R. Car, J. Chem. Phys., 99:9080 (1993).

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Physics Dept., Univ. of Edinburgh, Edinburgh, EH9 3JZ, UK

    G. Ackland

  2. Physics Dept., Univ. of Bath, Bath, BA2 7AY, UK

    D. Bird

  3. Dept. of Materials, Univ. of Cambridge, Cambridge, CB2 3QZ, USA

    P. Bristowe

  4. School of Mathematics and Physics, Queen’s Univ., Belfast, BT7 1NN, USA

    M. Finnis

  5. Physics Dept., Keele University, Staffordshire, ST5 5BG, England

    M. J. Gillan

  6. DCI, CCLRC Daresbury Laboratory, Warrington, WA4 4AD, UK

    N. M. Harrison

  7. Cavendish Laboratory, Univ. of Cambridge, Cambridge, CB3 0HE, USA

    V. Heine & M. C. Payne

  8. Physical Chemistry Laboratory, Univ. of Oxford, Oxford, OX1 3QZ, UK

    P. A. Madden

  9. Dept. of Materials, Univ. of Oxford, Oxford, 0X1 3PH, UK

    A. P. Sutton

Authors
  1. G. Ackland
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. D. Bird
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. P. Bristowe
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. M. Finnis
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. M. J. Gillan
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. N. M. Harrison
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. V. Heine
    View author publications

    You can also search for this author in PubMed Google Scholar

  8. P. A. Madden
    View author publications

    You can also search for this author in PubMed Google Scholar

  9. M. C. Payne
    View author publications

    You can also search for this author in PubMed Google Scholar

  10. A. P. Sutton
    View author publications

    You can also search for this author in PubMed Google Scholar

Editor information

Editors and Affiliations

  1. HPCI Centre, CLRC Daresbury Laboratory, Daresbury, England

    R. J. Allan  & M. F. Guest  & 

  2. EPCC, University of Edinburgh, Edinburgh, Scotland

    A. D. Simpson  & D. S. Henty  & 

  3. HPCI Centre, University of Southampton, Southampton, England

    D. A. Nicole

Rights and permissions

Reprints and permissions

Copyright information

© 1999 Springer Science+Business Media New York

About this chapter

Cite this chapter

Ackland, G. et al. (1999). New Vistas for First-Principles Simulation. In: Allan, R.J., Guest, M.F., Simpson, A.D., Henty, D.S., Nicole, D.A. (eds) High-Performance Computing. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-4873-7_15

Download citation

  • DOI: https://doi.org/10.1007/978-1-4615-4873-7_15

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4613-7211-0

  • Online ISBN: 978-1-4615-4873-7

  • eBook Packages: Springer Book Archive

Publish with us

Policies and ethics

Search

Navigation