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Instability of the OPW Method in Relation to the Error in Core Eigenvalues
Author(s) -
Reser B. I.,
Dyakin V. V.
Publication year - 1978
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.2220870105
Subject(s) - eigenvalues and eigenvectors , orthogonality , valence (chemistry) , instability , thermal conduction , matrix differential equation , mathematics , conduction band , mathematical analysis , physics , quantum mechanics , geometry , electron
The influence of error in core eigenvalues on valence and conduction eigenvalues calculated by the OPW method is investigated. The general consideration is illustrated by a calculation of a silicon crystal. It is shown that due to the tendency of the determinant of the non‐orthogonality matrix to zero, a small error in core eigenvalues may cause large changes in the valence and conduction eigenvalues. Suggestions are given on how to reduce the influence of this drawback of the OPW method on the energy band calculations.