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No Access Submitted: 17 September 2002 Accepted: 12 December 2002 Published Online: 20 February 2003

  • Multiresolution analysis in statistical mechanics. I. Using wavelets to calculate thermodynamic properties

J. Chem. Phys. 118, 4414 (2003); https://doi.org/10.1063/1.1543581
Ahmed E. Ismail, Gregory C. Rutledge, and George Stephanopoulos
more...View Affiliations
  • Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139
View Contributors
  • Ahmed E. Ismail
  • Gregory C. Rutledge
  • George Stephanopoulos
ABSTRACT
The wavelet transform, a family of orthonormal bases, is introduced as a technique for performing multiresolution analysis in statistical mechanics. The wavelet transform is a hierarchical technique designed to separate data sets into sets representing local averages and local differences. Although one-to-one transformations of data sets are possible, the advantage of the wavelet transform is as an approximation scheme for the efficient calculation of thermodynamic and ensemble properties. Even under the most drastic of approximations, the resulting errors in the values obtained for average absolute magnetization, free energy, and heat capacity are on the order of 10%, with a corresponding computational efficiency gain of two orders of magnitude for a system such as a 4×4 Ising lattice. In addition, the errors in the results tend toward zero in the neighborhood of fixed points, as determined by renormalization group theory.

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