Ab initio pair potentials for FCC metals: an application of the method of Mobius transformation

Abstract

The authors use the method of Mobius transformation introduced by Chen (1990) to obtain pair potentials for FCC metals from first-principles total energy calculations. The derivation is exact for radial potentials and it converges much faster than the earlier reported method of Carlsson-Gelatt-Ehrenreich (1980). They have tested this formulation for Cu using the tight binding representation of the linear muffin-tin orbital method. Their results agree with those obtained by Carlsson and co-workers and qualitatively with the other Morse-type pair potentials derived from effective medium theories.