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

János Pipek, Szilvia Nagy

Research output: Contribution to journalArticle

8 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)460-465
Number of pages6
JournalJournal of Computational Chemistry
Volume34
Issue number6
DOIs
Publication statusPublished - Mar 5 2013

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Keywords

  • adaptive method
  • density functional theory
  • energy
  • wavelet

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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