Skip to main content
Springer Nature Link
Log in

Computer simulations for the structure and dynamics of large molecules, clusters and solids

  • Conference paper
  • First Online:
High-Performance Computing and Networking (HPCN-Europe 1996)

Part of the book series: Lecture Notes in Computer Science ((LNCS,volume 1067))

Included in the following conference series:

  • 115 Accesses

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

Access this chapter

Log in via an institution

Institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. W. Kohn and L.J. Sham, Phys. Rev. A140, 1133 (1965).

    Google Scholar 

  2. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).

    Google Scholar 

  3. G. Seifert and R. Schmidt, New J. Chem. 16, 1145 (1992).

    Google Scholar 

  4. G. Seifert and J. Schulte, Phys. Lett. A188, 365 (1994).

    Google Scholar 

  5. G. Seifert and H. Eschrig, Phys. Stat. Sol. (b) 127, 573 (1985).

    Google Scholar 

  6. D. Porezag, Th. Frauenheim, Th. Köhler, G. Seifert, R. Kaschner, Phys. Rev. B51, 12947 (1995).

    Google Scholar 

  7. H. Eschrig and I. Bergert, Phys. Stat. Sol. (b) 90, 621 (1978); H. Eschrig: Optimized LCAO method and the electronic structure of extended systems, Akademie-Verlag, Berlin 1988.

    Google Scholar 

  8. G. Seifert, D. Porezag and Th. Frauenheim, Int. J. Quantum Chem., (in press).

    Google Scholar 

  9. G. Seifert and R.O. Jones, Z. Phys. D20, 77 (1991), J. Chem. Phys. 96, 7564 (1992).

    Google Scholar 

  10. This formula has a similar form as in empirical tight-binding calculations, see e.g. F. Ducastelle, J. Physique 31, 1055 (1970), but we gave a new theoretical foundation for it in Refs. [8],[9].

    Google Scholar 

  11. R. Schmidt, J. Schulte, O. Knospe and G. Seifert, Phys. Lett. A 194, 101 (1994).

    Google Scholar 

  12. J. Schulte, O. Knospe, G. Seifert and R. Schmidt, Phys. Lett. A 198, 51 (1995).

    Google Scholar 

  13. G. Seifert and R. Schmidt, J. of Modern Physics B 96, 3845 (1992) and New J. Chem. 16, 1145 (1992).

    Google Scholar 

  14. F. Rohmund, E.E.B. Cambbell, O. Knospe, G. Seifert and R. Schmidt, Phys. Rev. Lett. submitted (1996).

    Google Scholar 

  15. D.E. Manolopoulus, J.C. May, S.E. Down, Chem. Phys. Lett. 181, 105 (1991).

    Google Scholar 

  16. D.E. Manolopoulos, P.W. Fowler, J. Chem. Phys. 105, 7603 (1992).

    Google Scholar 

  17. P.W. Fowler, T. Heine, D.E. Manolopoulos, D. Mitchell, G. Orlandi, R. Schmidt, G. Seifert and F. Zerbetto, J. Phys. Chem. submitted (1995).

    Google Scholar 

  18. P.W. Fowler, T. Heine, D. Mitchell, R. Schmidt and G. Seifert, J. Chem. Soc. Faraday Trans. submitted (1995).

    Google Scholar 

  19. D. Elwood, G. Fann and R. Littlefield: Parallel Eigensystem Solver, PeIGS 2.1, rev. 0.0, July 28, 1995.

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Institut für Theoretische Physik, Technische Universität, Mommsenstrasse 13, D-01062, Dresden, Germany

    G. Seifert, Th. Heine, O. Knospe & R. Schmidt

Authors
  1. G. Seifert
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Th. Heine
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. O. Knospe
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. R. Schmidt
    View author publications

    You can also search for this author in PubMed Google Scholar

Editor information

Heather Liddell Adrian Colbrook Bob Hertzberger Peter Sloot

Rights and permissions

Reprints and permissions

Copyright information

© 1996 Springer-Verlag Berlin Heidelberg

About this paper

Cite this paper

Seifert, G., Heine, T., Knospe, O., Schmidt, R. (1996). Computer simulations for the structure and dynamics of large molecules, clusters and solids. In: Liddell, H., Colbrook, A., Hertzberger, B., Sloot, P. (eds) High-Performance Computing and Networking. HPCN-Europe 1996. Lecture Notes in Computer Science, vol 1067. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-61142-8_575

Download citation

  • DOI: https://doi.org/10.1007/3-540-61142-8_575

  • Published:

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-61142-4

  • Online ISBN: 978-3-540-49955-8

  • eBook Packages: Springer Book Archive

Publish with us

Policies and ethics

Search

Navigation