The kinetic energy operator in the subspaces of wavelet analysis

János Pipek, Szilvia Nagy

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Abstract

At any resolution level of wavelet expansions the physical observable of the kinetic energy is represented by an infinite matrix which is "canonically" chosen as the projection of the operator - Δ/2 onto the subspace of the given resolution. It is shown, that this canonical choice is not optimal, as the regular grid of the basis set introduces an artificial consequence of its periodicity, and it is only a particular member of possible operator representations. We present an explicit method of preparing a near optimal kinetic energy matrix which leads to more appropriate results in numerical wavelet based calculations. This construction works even in those cases, where the usual definition is unusable (i.e., the derivative of the basis functions does not exist). It is also shown, that building an effective kinetic energy matrix is equivalent to the renormalization of the kinetic energy by a momentum dependent effective mass compensating for artificial periodicity effects.

Original languageEnglish
Pages (from-to)261-282
Number of pages22
JournalJournal of Mathematical Chemistry
Volume46
Issue number1
DOIs
Publication statusPublished - Jun 1 2009

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Keywords

  • Kinetic energy operator
  • Operator representation
  • Wavelet analysis

ASJC Scopus subject areas

  • Chemistry(all)
  • Applied Mathematics

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