CONSTRUCTION AND EVALUATION OF EMBEDDING FUNCTIONS

Non-self-consistent density functional theories require specification of the embedding energy for an atom in a reference system. We combine the embedding energies determined from linear muffin tin orbital (LMTO ) calculations of the bulk cohesive energy curves with those determine d from the experimental diatomic binding curve. These new embedding fu nctions contain information about the variation of binding with both c oordination and separation between atomic centers. These are shown to be superior to embedding functions determined solely from bulk cohesiv e energy curves through tests on structures and energies of small meta l clusters, self-diffusion of adatoms on metal surfaces, and scatterin g of metal atoms from metal surfaces.