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Kohn's variational method for amorphous conductors
Author(s) -
Gubanov A. I.
Publication year - 1971
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.2220470142
Subject(s) - wave function , deformation (meteorology) , function (biology) , amorphous solid , variational method , electrical conductor , electronic structure , mathematical analysis , physics , classical mechanics , condensed matter physics , mathematics , quantum mechanics , materials science , chemistry , composite material , crystallography , evolutionary biology , biology
A new method for quantum‐mechanical calculations of electronic states in a concrete amorphous material is proposed. This method is a modification of Kohn's variational method for crystals. The volume and surface integrals for one cell are replaced by the sum of integrals over all cells and intercellular boundaries. The linear combination describing the wave function in each cell includes terms accounting for the deformation of the cell; thus the correlation between local atomic configuration and electronic wave function is taken into consideration.