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Application of Parallel Computing in the Transfer — Matrix Simulations of the Supramolecules Mn6 and Ni12

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Parallel Processing and Applied Mathematics (PPAM 2001)

Part of the book series: Lecture Notes in Computer Science ((LNCS,volume 2328))

Abstract

Numerical transfer-matrix approach and exact diagonalization technique exploiting the point-group symmetry and the properties of the shift operator are worked out in the framework of quantum statistical mechanics. They are applied, using the isotropic Heisenberg spin Hamiltonian and the large-scale simulations based on the parallel algorithm exploiting the Parallel Virtual Machine (PVM) system library, to the title high nuclearity cyclic clusters Mn6 (i.e. [Mn(hfac)2NITPh]6) and Ni12 (i.e. Ni12(O2CMe)12(chp)12(H2O)6(THF)6) in order to model quantitatively their magnetic properties. For Ni12 complex new experimental susceptibility data are also reported. New microscopic spin model parameters for both molecules are then obtained from a fit of the theoretical susceptibility curves to the experimental results.

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Author information

Authors and Affiliations

  1. Computational Physics Division, Institute of Physics A. Mickiewicz University, ul. Umultowska 85, 61-614, Poznań, Poland

    Grzegorz Kamieniarz

  2. Institute of Fundamentals of Technology, University in Zielona Góra, ul. Wojska Polskiego 69, 65-625, Zielona Góra, Poland

    Ryszard Matysiak

  3. Dipartimento di Scienze Fisiche, Università di Napoli, Piazzale Tecchio, 80125, Napoli, and INFM Unità di Napoli, Italy

    Alvaro Caramico D’Auria & Filippo Esposito

  4. Dipartimento di Chimica, Università di Firenze, via Maragliano 77, 50144, Firenze, Italy

    Cristiano Benelli

Authors
  1. Grzegorz Kamieniarz
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  2. Ryszard Matysiak
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  3. Alvaro Caramico D’Auria
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  4. Filippo Esposito
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  5. Cristiano Benelli
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Editor information

Editors and Affiliations

  1. Institute of Mathematics and Computer Science, Technical University of Czestochowa, Dabrowskiego 73, 42-200, Czestochowa, Poland

    Roman Wyrzykowski

  2. Computer Science Department, University of Tennessee, 122 Volunteer Blvd, Knoxville, TN, 37996-3450, USA

    Jack Dongarra

  3. Computer Science Department, Oklahoma State University, 700 N. Greenwood Ave., Tulsa, OK, 74106, USA

    Marcin Paprzycki

  4. DTU, UNI-C, Danish Computing Centre for Research and Education, Bldg. 304, 2800, Lyngby, Denmark

    Jerzy Waśniewski

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© 2002 Springer-Verlag Berlin Heidelberg

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Kamieniarz, G., Matysiak, R., D’Auria, A.C., Esposito, F., Benelli, C. (2002). Application of Parallel Computing in the Transfer — Matrix Simulations of the Supramolecules Mn6 and Ni12 . In: Wyrzykowski, R., Dongarra, J., Paprzycki, M., Waśniewski, J. (eds) Parallel Processing and Applied Mathematics. PPAM 2001. Lecture Notes in Computer Science, vol 2328. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-48086-2_55

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  • DOI: https://doi.org/10.1007/3-540-48086-2_55

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  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-43792-5

  • Online ISBN: 978-3-540-48086-0

  • eBook Packages: Springer Book Archive

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