Inverse Lattice Problem and Finnis-Sinclair Model

The lattice inversion method is used to construct the pair potential and the hopping integral in Finnis-Sinclair model. In the approach, the lattice sum of square hopping integral is assumed to be an exponential function versus the nearest-neighbour distance, with two parameters determined from the Cauchy discrepancy and the difference of the unrelaxed vacancy-formation energy with the sublimation energy. The individual hopping integral is inverted from the exponential function and the pair potential is inverted from the remaining part of total cohesive energy.