INTERATOMIC POTENTIALS FROM 1ST-PRINCIPLES CALCULATIONS - THE FORCE-MATCHING METHOD

We present a new scheme to extract numerically <<optimal>> interatomic potentials from large amounts of data produced by first-principles ca lculations. The method is based on fitting the potential to ab initio atomic forces of many atomic configurations, including surfaces, clust ers, liquids and crystals at finite temperature. The extensive data se t overcomes the difficulties encountered by traditional fitting approa ches when using rich and complex analytic forms, allowing to construct potentials with a degree of accuracy comparable to that obtained by a b initio methods. A glue potential for aluminium obtained with this me thod is presented and discussed.