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The LCAO Method for an Arbitrary Mixture of Atoms
Author(s) -
Gubanov A. I.
Publication year - 1966
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/pssb.19660170239
Subject(s) - linear combination of atomic orbitals , atomic orbital , wave function , electron , binary number , atomic physics , function (biology) , quantum , physics , quantum mechanics , materials science , mathematics , arithmetic , evolutionary biology , biology
A new method for quantum‐mechanical calculations for electrons in a disordered mixture of atoms is proposed. This method is based on the linear combinations of atomic orbitals and uses the binary distribution function of atoms. To restrict the number of equations a finite number of atoms is chosen and an averaging over the configurations and types of atoms is performed. This method can be used to calculate the energy spectrum and wavefunctions of electrons in liquid and amorphous semiconductors, as well as in liquid and solid disordered alloys.