Skip to main content
SpringerLink
Log in

Quantum Chemistry on Parallel Computers: Concepts and Results of a Density Functional Method

  • Conference paper
High Performance Scientific and Engineering Computing

Part of the book series: Lecture Notes in Computational Science and Engineering ((LNCSE,volume 8))

Abstract

A density functional method for electronic structure calculations of atoms, molecules and clusters has been parallelized and newly implemented in the program ParaGauss. Parallelization strategies and performance aspects are discussed. The capabilities of this new quantum chemical code, which includes an option for scalar-relativist ic calculations, are demonstrated by all-electron results for large transition metal clusters (Pd309, Au38(SH)24).

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 84.99
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 109.99
Price excludes VAT (USA)
  • Compact, lightweight 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. Libkowitz, K.B., Boyd, D.B.: Reviews in Computational Chemistry. Vol. 1-11, Wiley-VCH, New York 1990-1997

    Google Scholar 

  2. Harrison, R.J., Shepard, R.: Ann. Rev. Phys. Chem. 45 (1994) 623

    Article  Google Scholar 

  3. Rosch, N., Krüger, S., Belling, Th., Nörtemann, F., Staufer, M., Zenger, C., Grauschopf, Th.: In Statustagung des BMBF HPSC97. Paralleles Höchstleistungsrechnen und seine Anwendungen. Eds. R. Krahl, G. Wolf, p. 165

    Google Scholar 

  4. Szabo, A., Ostlund, N.S.: Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory. MacGraw-Hill, New York 1989

    Google Scholar 

  5. Parr, R.G., Yang, W.: Density Functional Theory of Atoms and Molecules. Oxford University Press, New York 1989

    Google Scholar 

  6. Filippi, C., Gonze, X., Umrigar, C.J.: In Recent Developments and Applications of Modern Density Functional Theory. Ed. J.M. Seminario, Elsevier, Amsterdam 1996, p. 295

    Chapter  Google Scholar 

  7. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.

    Article  Google Scholar 

  8. Dunlap, B.I., Rösch, N.: Adv. Quantum Chem. 21 (1990) 317

    Article  Google Scholar 

  9. Gill, P.M.W., Johnson, B.G., Pople, J.A.: J. Chem. Phys. 209 (1993) 506

    Google Scholar 

  10. Rösch, N., Krüger, S., Mayer, M., Nasluzov, V.A.: In Recent Developments and Applications of Modern Density Functional Theory. Ed. J.M. Seminario, Elsevier, Amsterdam 1996. p. 497

    Chapter  Google Scholar 

  11. Fletcher, R.: Practical Methods of Optimization. Wiley, Chichester 1981

    MATH  Google Scholar 

  12. Thiel, W., Green, D.G.: In Methods and Techniques in Computational Chemistry: METECC-95. Eds. E. Clementi, G. Corongiu, STEF, Cagliari 1995, p. 141

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Lehrstuhl für Theoretische Chemie, Technische Universität München, 85747, Garching, Germany

    Th. Belling, S. Krüger, M. Mayer, F. Nörtemann, M. Staufer & N. Rösch

  2. Institut für Informatik, Technische Universität München, 80290, München, Germany

    Th. Grauschopf & C. Zenger

Authors
  1. Th. Belling
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Th. Grauschopf
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. S. Krüger
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. M. Mayer
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. F. Nörtemann
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. M. Staufer
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. C. Zenger
    View author publications

    You can also search for this author in PubMed Google Scholar

  8. N. Rösch
    View author publications

    You can also search for this author in PubMed Google Scholar

Editor information

Editors and Affiliations

  1. Institut für Informatik, Technische Universität München, D-80290, München, Germany

    Hans-Joachim Bungartz

  2. Lehrstuhl für Strömungsmechanik, Friedrich-Alexander-Universität Erlangen-Nürnberg, Cauerstraße 4, D-91058, Erlangen, Germany

    Franz Durst

  3. Institut für Informatik, Technische Universität München, D-80290, München, Germany

    Christoph Zenger

Rights and permissions

Reprints and permissions

Copyright information

© 1999 Springer-Verlag Berlin Heidelberg

About this paper

Cite this paper

Belling, T. et al. (1999). Quantum Chemistry on Parallel Computers: Concepts and Results of a Density Functional Method. In: Bungartz, HJ., Durst, F., Zenger, C. (eds) High Performance Scientific and Engineering Computing. Lecture Notes in Computational Science and Engineering, vol 8. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-60155-2_37

Download citation

  • DOI: https://doi.org/10.1007/978-3-642-60155-2_37

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-65730-9

  • Online ISBN: 978-3-642-60155-2

  • eBook Packages: Springer Book Archive

Publish with us

Policies and ethics

Search

Navigation