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Improved Implementation and Applicfation of the Individually Selecting Configuration Interaction Method

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High Performance Computing in Science and Engineering ’02

Abstract

We report on the progress of our implementation of the configuration-selecting multi-reference configuration interaction method on massively parallel architectures with distributed memory, which now permits the treatment of Hilbert spaces of dimension 0(1012) about 20,000,000 of which can be selected in the variational subspace. We provide scaling data for the CPU time of the code for the IBM/SP3 and the CRAY-T3E. We present benchmark results for two selected applications: the isomers of dinitrosoethylene and the electronic structure of two members of the transition metal dihalide family: VF2 and VCI2.

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References

  1. B. O. Roos.Chem. Phys. Letters, 15: 153, 1972.

    Article  Google Scholar 

  2. B. O. Roos and P. E. M. Siegbahn. The direct configuration interaction method. In H.F. Schaefer III, editor, Methods of Electronic Structure Theory, page 189. Plenum, New York, 1994.

    Google Scholar 

  3. I. Shavitt. In H. F. Schaefer III, editor, Modern Theoretical Chemistry. Plenum, New York, 1977.

    Google Scholar 

  4. S. R. Langhoff and E. R. Davidson.Int. J. Quantum Chem., 8: 61, 1974.

    Article  Google Scholar 

  5. W. Butscher, S. Shih, R. J. Buenker, and S. D. Peyerimhoff.Chem. Phys. Letters, 52: 457, 1977.

    Article  Google Scholar 

  6. J. Cizek.J. Chem. Phys., 45: 4256, 1966.

    Article  Google Scholar 

  7. R. J. Bartlett and I. Shavitt.Chem. Phys. Letters, 50: 190, 1977.

    Article  Google Scholar 

  8. R. Gdanitz and R. Ahlrichs.Chem. Phys. Letters, 143: 413, 1988.

    Article  Google Scholar 

  9. P. Szalay and R. J. Bartlett.J. Chem. Phys., 103: 3600, 1995.

    Article  Google Scholar 

  10. J. P. Daudey, J.-L. Heully, and J. P. Malrieu.J. Chem. Phys., 99: 1240, 1993.

    Article  Google Scholar 

  11. R. J. Bunker and S. Peyerimhoff.TCA, 12: 183, 1968.

    Google Scholar 

  12. R. J. Buenker and S. D. Peyerimhoff.Theor. Chim. Acta, 35: 33, 1974.

    Article  Google Scholar 

  13. R. J. Buenker and S. D. Peyerimhoff.Theor. Chim. Acta, 39: 217, 1975.

    Article  Google Scholar 

  14. Z. Gershgorn and I. Shavitt.Int. J. Quantum Chem., 2: 751, 1968.

    Article  Google Scholar 

  15. B. Huron, J.P Malrieu, and P. Rancurel.J. Chem. Phys., 58: 5745, 1973.

    Article  Google Scholar 

  16. R. J. Buenker and S. D. Peyerimhoff.New Horizons in Quantum Chemistry. Reidel, Dordrecht, 1983.

    Google Scholar 

  17. J. L. Whitten and M. Hackmeyer.J. Chem. Phys., 51: 5548, 1969.

    Article  Google Scholar 

  18. R. J. Harrison.J. Chem. Phys., 94: 5021, 1991.

    Article  Google Scholar 

  19. S. Krebs and R. J. Buenker.J. Chem. Phys., 103: 5613, 1995.

    Article  Google Scholar 

  20. M. Hanrath and B. Engels.Chem. Phys., 225: 197, 1997.

    Article  Google Scholar 

  21. F. Stephan and W. Wenzel.J. Chem. Phys., 108: 1015, 1998.

    Article  Google Scholar 

  22. P. Stampfuß, H. Keiter, and W. Wenzel.J. Comput. Chem., 20: 1559, 1999.

    Article  Google Scholar 

  23. P. Stampfuß and W. Wenzel.J. Mol. Structure, 506: 99, 2000.

    Article  Google Scholar 

  24. W. Wenzel and M. M. Steiner.J. Chem. Phys., 108: 4714, 1998.

    Article  Google Scholar 

  25. M. Schweizer J. Stevens and G. Rauhut.J. Amer. Chem. Soc., 123: 7326, 2001.

    Article  Google Scholar 

  26. W. Wenzel and K. G. Wilson.Phys. Rev. Letters, 68: 800, 1992.

    Article  Google Scholar 

  27. C. W. DeKock and D. M. Gruen.J. Chem. Phys., 44: 4387, 1966.

    Article  Google Scholar 

  28. S. H. Ashworth, F. J. Griemann, and J. M. Brown.JACS, 115: 2978, 1993.

    Google Scholar 

  29. S. G. Wang and W. H. E. Schwartz.J. Chem. Phys., 109: 7252, 1998.

    Article  Google Scholar 

  30. T. Tokuda, N. Fuji, S. Yoshida, K. Shimuzu, and I. Tanaka.CPL, 174: 385, 1990.

    Article  Google Scholar 

  31. R. J. Deeth.J. Chem. Soc. Dalton Trans., page 1061, 1993.

    Google Scholar 

  32. A. Möller, M. A. Hitchman, E. Kraus, and R. Hoppe.Inorg. Chem., 34: 2684, 1995.

    Article  Google Scholar 

  33. S. Larsson, B. O. Roos, and P. E. M. Siegbahn.CPL, 96: 436, 1983.

    Article  Google Scholar 

  34. S. Y. Shashkin and W. A. Goddard.JPC, 90: 225, 1986.

    Google Scholar 

  35. C. W. Bauschlicher and B. O. Roos.J. Chem. Phys., 91: 4785, 1989.

    Article  Google Scholar 

  36. B. O. Roos, K. Andersson, M. P. Fiilscher, P.-A. Malmqvist, L. Serrano-Andres, K. Pierloot, and M. M’erchan.Adv. Chem. Phys., 93: 219, 1996.

    Article  Google Scholar 

  37. H. J. Werner and P. J. Knowles.J. Chem. Phys., 89: 5803, 1988.

    Article  Google Scholar 

  38. K. Andersson, B.O. Roos, P.-A. Malmqvist, and P.-O. Widmark.Chem. Phys. Letters, 230: 391, 1994.

    Article  Google Scholar 

  39. R. Pou-Amerigo, M. Merchan, I. Nebot-Gil, P.O. Widmark, and B. Roos.Theor. Chim. Acta, 92: 149, 1995.

    Article  Google Scholar 

  40. P.O. Widmark, P.A. Malmquist, and B. Roos.TC A, 77: 291, 1990.

    Google Scholar 

  41. J. Almlöf, H.J. Werner, P.J. Knowles.MOLPRO Manual, 1998.

    Google Scholar 

  42. K. Kutchitsu.Structure Data of Free Polyatomic Molecules. Springer, 1992.

    Google Scholar 

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Authors and Affiliations

  1. Forschungszentrum Karlsruhe, Institut für Nanotechnologie, Postfach 3640, 76021, Karlsruhe, Germany

    P. Stampfuß, M. Vogel & W. Wenzel

Authors
  1. P. Stampfuß
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  2. M. Vogel
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  3. W. Wenzel
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Editor information

Editors and Affiliations

  1. Aerodynamisches Institut der RWTH Aachen, Wuellnerstraße zw. 5 u. 7, 52062, Aachen, Germany

    Egon Krause

  2. Institut für Wissenschaftliches Rechnen, Universität Heidelberg, Im Neuenheimer Feld 368, 69120, Heidelberg, Germany

    Willi Jäger

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Stampfuß, P., Vogel, M., Wenzel, W. (2003). Improved Implementation and Applicfation of the Individually Selecting Configuration Interaction Method. In: Krause, E., Jäger, W. (eds) High Performance Computing in Science and Engineering ’02. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-59354-3_18

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  • DOI: https://doi.org/10.1007/978-3-642-59354-3_18

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-63947-0

  • Online ISBN: 978-3-642-59354-3

  • eBook Packages: Springer Book Archive

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