This method permitted the results of first-principles calculations to be extended to cases which involved between 100 and 1000 atoms in a unit cell. The method involved an analytical set of 2-center non-orthogonal tight-binding parameters, on-site terms that changed with the local environment, and no pair potential. The free parameters were chosen so as to fit both the band structures and total energies that were derived from a set of first-principles calculations for monatomic face-centered cubic and body-centered cubic crystals. In order to check the accuracy of the method, structural energy differences, elastic constraints, vacancy formation energies and surface energies, were compared with first-principles calculations and experiment. In most cases, there was good agreement between this method and experimental data. Results were presented for 29 alkaline-earth, transition, or noble metals.

M.J.Mehl, D.A.Papaconstantopoulos: Physical Review B, 1996, 54[7], 4519-30