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Local ab initio Schemes to Include Correlations in the Calculated Band Structure of Semiconductors and Insulators
Author(s) -
Albrecht M.,
Fulde P.
Publication year - 2002
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 - 10.1002/1521-3951(200211)234:1<313::aid-pssb313>3.0.co;2-6
Subject(s) - ab initio , hamiltonian (control theory) , wannier function , ionic bonding , semiconductor , valence (chemistry) , excited state , electronic band structure , atomic orbital , chemistry , statistical physics , atomic physics , physics , quantum mechanics , mathematics , ion , mathematical optimization , electron
Two basic methods to assess correlation effects on an ab initio level for excited states in semiconductors and insulators are presented. The construction of an effective Hamiltonian and a Green's function approach are described. Both methods are based on a local description of the correlation effects, using Wannier‐type Hartree–Fock orbitals as a starting point. Numerical efficiency is derived from the combination of the correlation methods with a general incremental scheme, which allows to focus on the important correlation contributions and arranges them in rapidly converging series. This scheme also gives a guideline to the economic use of suitable approximations for different contributions. The methods suggested lead to systematically improvable numerical results. Their feasibility is demonstrated in applications to the valence bands of Si and C and the band structures of the ionic crystals LiH and LiF. A good overall agreement with experiments is achieved.