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An economic prediction of refinement coefficients in wavelet-based adaptive methods for electron structure calculations

Authors

  • János Pipek,

    Corresponding author
    1. Department of Theoretical Physics, Institute of Physics, Budapest University of Technology and Economics, H–1521 Budapest, Hungary
    • Department of Theoretical Physics, Institute of Physics, Budapest University of Technology and Economics, H–1521 Budapest, Hungary
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  • Szilvia Nagy

    1. Department of Telecommunications, Faculty of Engineering Sciences, Széchenyi István University, H–9026 Győr, Egyetem tér 1, Hungary
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Abstract

The wave function of a many electron system contains inhomogeneously distributed spatial details, which allows to reduce the number of fine detail wavelets in multiresolution analysis approximations. Finding a method for decimating the unnecessary basis functions plays an essential role in avoiding an exponential increase of computational demand in wavelet-based calculations. We describe an effective prediction algorithm for the next resolution level wavelet coefficients, based on the approximate wave function expanded up to a given level. The prediction results in a reasonable approximation of the wave function and allows to sort out the unnecessary wavelets with a great reliability. © 2012 Wiley Periodicals, Inc.

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