Abstract
The proposed algorithm is based on the exponential decay of the screened structureconstants in the tight-binding (TB) Korringa–Kohn–Rostoker (KKR) Green functionmethod and on a spatial truncation of the Green function in the spirit of Kohn’s principleof nearsightedness of electronic matter. The KKR matrix equations are solved iterativelyand non-zero electronic temperatures are used to accelerate the iterations. The dependenceof the total energy accuracy on the size of the truncation region was investigated forlarge Cu and Pd supercells and it was found that total energy errors smallerthan 2 meV could be achieved if the truncation region contained a few thousandatoms.
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