Description of metals based on localized electrons

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

doi:10.1016/S0009-2614(02)01190-9

Description of metals based on localized electrons

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

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

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 language	English (US)
Pages (from-to)	219-225
Number of pages	7
Journal	Chemical Physics Letters
Volume	363
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(02)01190-9
State	Published - Sep 9 2002

Funding

The authors are grateful to John A. Pople for helpful discussions and suggestions. M.A.R. thanks the Chemistry Division of the NSF for support.

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(02)01190-9

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title = "Description of metals based on localized electrons",

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.",

author = "Rassolov, {Vitaly A.} and Garashchuk, {Sophya V.} and Ratner, {Mark A.}",

note = "Funding Information: The authors are grateful to John A. Pople for helpful discussions and suggestions. M.A.R. thanks the Chemistry Division of the NSF for support.",

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T1 - Description of metals based on localized electrons

AU - Rassolov, Vitaly A.

AU - Garashchuk, Sophya V.

AU - Ratner, Mark A.

N1 - Funding Information: The authors are grateful to John A. Pople for helpful discussions and suggestions. M.A.R. thanks the Chemistry Division of the NSF for support.

PY - 2002/9/9

Y1 - 2002/9/9

N2 - 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.

AB - 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.

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DO - 10.1016/S0009-2614(02)01190-9

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VL - 363

SP - 219

EP - 225

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

Description of metals based on localized electrons

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