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An optimized LCAO version for band structure calculations application to copper
Author(s) -
Eschrig H.,
Bergert I.
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.2220900221
Subject(s) - linear combination of atomic orbitals , simple (philosophy) , copper , wannier function , electronic band structure , computer science , algorithm , mathematics , quantum mechanics , atomic orbital , physics , materials science , metallurgy , philosophy , epistemology , electron
An LCAO version for band calculations is presented which is conceptional simple, highly effective, and satisfies any reasonable accuracy demand. Due to the very convenient way of representing the results for wave functions it can easily be carried out self‐consistently and e.g. can be used to calculate Wannier functions. For illustration, numerical results for copper are given.