Multiresolution analysis of density operators, electron density, and energy functionals

Szilvia Nagy, János Pipek

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

Numerical calculations show that, in extended electronic systems, complex one-particle states appear with different shape characteristics at different length scales. New results in the theory of wavelets are applied in this contribution for a consistent description of densities and density operators with a continuous kernel at various length scales. It is proved here that, for real physical systems, according to physical intuition, neither arbitrarily fine nor arbitrarily rough details of the wave function and density operators can exist. It is also shown that the calculation of both kinetic energy and interaction energy expectation values can be reduced to the determination of some universal functions defined on integer-valued arguments.

Original languageEnglish
Pages (from-to)523-529
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume84
Issue number5
DOIs
Publication statusPublished - Sep 15 2001

Fingerprint

Multiresolution analysis
functionals
Carrier concentration
Mathematical operators
electron energy
operators
Wave functions
Kinetic energy
complex systems
integers
kinetic energy
wave functions
electronics
interactions
energy

Keywords

  • Density functional
  • Density operator
  • Electron density
  • Multiresolution analysis
  • Wavelet

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Multiresolution analysis of density operators, electron density, and energy functionals. / Nagy, Szilvia; Pipek, János.

In: International Journal of Quantum Chemistry, Vol. 84, No. 5, 15.09.2001, p. 523-529.

Research output: Contribution to journalArticle

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