FULL-POTENTIAL LOCAL-ORBITAL APPROACH TO THEELECTRONIC STRUCTURE OF SOLIDS AND MOLECULES

摘要

The issue of numerical accuracy in modern electronic structure theory is ad-dressed. It is pointed out, that the main difference between high-accuracy elec-tronic structure codes consists in the choice of the basis functions for an al-gebraic solution of the Kohn-Sham equations. Different strategies to defineappropriate basis sets in linear combination of local orbitals methods are re-viewed and numerical examples are given. Finally, features of the full-potentiallocal-orbital (FPLO) code are summarized.