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Investigation of high-performance algorithms for numerical calculations of evolution of quantum systems based on their intrinsic properties

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High-Performance Computing and Networking (HPCN-Europe 1999)

Part of the book series: Lecture Notes in Computer Science ((LNCS,volume 1593))

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Abstract

A new method, based on the functional formulation of the theory of quantum mechanism multichannel scattering for three-body collinear systems is proposed. Based on intrinsic properties of scattering system the numerical task was divided into independent subtasks and the parallel algorithm for numerical computations was developed and tested on massive-parallel systems Parsystec CC/16 and SPP-1600. It was shown that efficiency of such algorithm scales linearly. This algorithm makes it possible to carry out converging computations for three-body problem for any energy. It is shown, that even in this simple case the principle of quantum determinism in the general case breaks down and we have a micro-irreversible quantum mechanics. The ab initio calculations of the quantum chaos (wave chaos) for the first time were carried out on the example of an elementary chemical reaction Li+(FH)ā†’(LiFH) * ā†’(LiF)+H.

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References

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Authors and Affiliations

  1. Institute of High-Performance Computing and Data Bases, P/O Box 71, 194291, St-Petersburg, Russia

    A. V. Bogdanov,Ā A. S. Gevorkyan,Ā A. G. GrigoryanĀ &Ā S. A. Matseev

Authors
  1. A. V. Bogdanov
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  2. A. S. Gevorkyan
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  3. A. G. Grigoryan
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  4. S. A. Matseev
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Peter Sloot Marian Bubak Alfons Hoekstra Bob Hertzberger

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Ā© 1999 Springer-Verlag

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Bogdanov, A.V., Gevorkyan, A.S., Grigoryan, A.G., Matseev, S.A. (1999). Investigation of high-performance algorithms for numerical calculations of evolution of quantum systems based on their intrinsic properties. In: Sloot, P., Bubak, M., Hoekstra, A., Hertzberger, B. (eds) High-Performance Computing and Networking. HPCN-Europe 1999. Lecture Notes in Computer Science, vol 1593. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0100710

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  • DOI: https://doi.org/10.1007/BFb0100710

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  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-65821-4

  • Online ISBN: 978-3-540-48933-7

  • eBook Packages: Springer Book Archive

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