Description of Metals Based on Localized Electrons
Document Type
Article
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.
Publication Info
Chemical Physics Letters, Volume 363, Issue 3-4, 2002, pages 219-225.
NOTICE: this is the author’s version of a work that was accepted for publication in . Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in PUBLICATION, [VOL#363, ISSUE#3-4, (SEPTEMBER 9 2002)] DOI#10.1016/S0009-2614(02)01190-9
Rassolov,V.A., Garashchuk,S.V.&Ratner,M.A.(2002).Description of metals based on localized electrons. Chemical Physics Letters, 363(3-4),219-225.
Rights
NOTICE: this is the author’s version of a work that was accepted for publication in . Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in PUBLICATION, [VOL#363, ISSUE#3-4, (SEPTEMBER 9 2002)] DOI#10.1016/S0009-2614(02)01190-9
Rassolov,V.A., Garashchuk,S.V.&Ratner,M.A.(2002).Description of metals based on localized electrons. Chemical Physics Letters, 363(3-4),219-225.