Description of metals based on localized electrons

Vitaly A. Rassolov, Sophya V. Garashchuk, Mark A Ratner

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

We study dielectric properties of metallic systems using a modified Pariser-Parr-Pople model in the single determinant approximation. Our model does not invoke extra screening; it describes long-range coulomb interaction exactly and approximates and neglects only the short-range exchange and correlation effects. We show that in metallic systems this long-range coulomb interaction leads to spatial localization of electronic orbitals over several atoms, different from orbital localization on single atoms in Mott insulators. We speculate that such localization is also important for the description of metallic transport properties based on Hartree-Fock or Kohn-Sham density functional theory formalisms.

Original languageEnglish
Pages (from-to)219-225
Number of pages7
JournalChemical Physics Letters
Volume363
Issue number3-4
DOIs
Publication statusPublished - Sep 9 2002

Fingerprint

Coulomb interactions
Metals
Atoms
Electrons
Dielectric properties
metals
Transport properties
Density functional theory
orbitals
Screening
electrons
determinants
atoms
dielectric properties
screening
transport properties
insulators
interactions
density functional theory
approximation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Description of metals based on localized electrons. / Rassolov, Vitaly A.; Garashchuk, Sophya V.; Ratner, Mark A.

In: Chemical Physics Letters, Vol. 363, No. 3-4, 09.09.2002, p. 219-225.

Research output: Contribution to journalArticle

Rassolov, Vitaly A. ; Garashchuk, Sophya V. ; Ratner, Mark A. / Description of metals based on localized electrons. In: Chemical Physics Letters. 2002 ; Vol. 363, No. 3-4. pp. 219-225.
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