Radial-template approach for accurate density representation in computational quantum theory

L. J. Miljacic, D. E. Ellis

Research output: Contribution to journalArticlepeer-review

Abstract

A method for improved representation of electronic charge and spin densities for molecular and solid state systems is presented, based upon extensions of least squares fits to quantum mechanical "true" densities using basis functions of limited support. Attention is given to optimization of radial degrees of fit freedom, and the design of fit functions permitting rapid analytic manipulation and calculation of properties, such as Coulomb potentials. The method is demonstrated for covalent CO and for a large metal-organic crystalline structure.

Original languageEnglish (US)
Pages (from-to)1486-1494
Number of pages9
JournalJournal of computational chemistry
Volume31
Issue number7
DOIs
StatePublished - May 2010

Keywords

  • Least squares fit
  • Localized function representation
  • Model density
  • Quantum mechanical density

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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