On-site approximation for spin-orbit coupling in LCAO density functional methods

Abstract

We propose a computational method that simplifies drastically the inclusion of spin-orbit interaction in density functional theory implemented on localised atomic orbital basis sets. Our method is based on a well-known procedure for obtaining pseudopotentials from atomic relativistic 'ab initio' calculations and on an on-site approximation for the spin-orbit matrix elements. We have implemented the technique in the SIESTA code, and we show that it provides accurate results for the overall band structure and splittings of group IV and III-IV semiconductors as well as for 5d metals.