LOCAL-DENSITY CALCULATIONS FOR LARGE SYSTEMS USING MULTIPLE-SCATTERING THEORY

The accuracy of energy differences calculated from first principles wi thin the local density approximation (LDA) has been demonstrated for a large number of systems. Armed with these energy differences research ers are addressing questions of phase stability and structural relaxat ion. However, these techniques are very computationally intensive and are therefore not being used for the simulation of large complex syste ms. Many of the methods for solving the Kohn-Sham equations of the LDA rely on basis set methods for solution of the Schrodinger equation. A n alternative approach is multiple scattering theory (MST). We feel th at the locally exact solutions of the Schrodinger equation which are a t the heart of the multiple scattering method give the method an effic iency which cannot be ignored in the search for methods with which to attack large systems. Furthermore, the analytic properties of the Gree n function which is determined directly in MST result in computational shortcuts.