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Exchange and Correlation in a Semi‐Empirical Tight Binding Calculation within the Thomas‐Fermi Approximation
Author(s) -
GaggeroSager L. M.,
Vlaev S. J.
Publication year - 1999
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/(sici)1521-3951(199910)215:2<1049::aid-pssb1049>3.0.co;2-c
Subject(s) - tight binding , hamiltonian (control theory) , diagonal , electronic correlation , quantum mechanics , physics , correlation , statistical physics , condensed matter physics , mathematics , electronic structure , molecule , mathematical optimization , geometry
We express the exchange and correlation potential analytically in terms of the Hartree potential in the Thomas‐Fermi approximation. This result permits the inclusion of the exchange and correlation effects in a semi‐empirical tight binding model considering the Hartree‐Fock potential as an external one. We simply add this potential to the diagonal elements of the Hamiltonian matrix. As an example, we calculate the electronic spectrum of Si δ‐doped quantum wells in GaAs taking into account the exchange and correlation effects. Our results agree quite well with the self‐consistent calculations published previously and with the experimental results available for this system.