TY - JOUR
T1 - Description of metals based on localized electrons
AU - Rassolov, Vitaly A.
AU - Garashchuk, Sophya V.
AU - Ratner, Mark A.
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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U2 - 10.1016/S0009-2614(02)01190-9
DO - 10.1016/S0009-2614(02)01190-9
M3 - Article
AN - SCOPUS:0037048314
VL - 363
SP - 219
EP - 225
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 3-4
ER -