THE TIGHT-BINDING METHOD FOR INTERPOLATING FIRST-PRINCIPLES TOTAL-ENERGY RESULTS

This paper presents a new tight-binding method for the evaluation of t he total energy in solids. The method is calibrated to reproduce a lim ited set of first-principles results and is able to interpolate betwee n different structures, at a cost which is orders of magnitude less th an that required to do first principles calculations on the same syste ms. The new method has been tested on all transition metals and found to produce elastic constants, vacancy formation energies, surface ener gies, and phonon spectra in very good agreement with first-principles calculations and experiment. The extension of this scheme to transitio n metal aluminides is in progress and preliminary results using CoAl a s a prototype system are presented.