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A self‐consistent relativistic APW method with the spin‐orbit interaction treated as a perturbation
Author(s) -
Boyer L. L.,
Klein B. M.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560090861
Subject(s) - perturbation (astronomy) , physics , perturbation theory (quantum mechanics) , relativistic quantum chemistry , spin–orbit interaction , spin (aerodynamics) , orbit (dynamics) , quantum electrodynamics , quantum mechanics , engineering , thermodynamics , aerospace engineering
A simple method for including spin‐orbit corrections in self‐consistent relativistic APW band structure calculations is presented in which the spin‐dependent part of the APW matrix is treated as a perturbation. The solution of the spin‐independent problem is used in a way that requires little additional time or coding to include spin. The full calculational procedure is discussed and calculations of spin‐orbit splitting in TaC are described to illustrate the method.