FIRST-PRINCIPLES CALCULATIONS OF THE COULOMB PSEUDOPOTENTIAL MU-ASTERISK - APPLICATION TO AL

Abstract

We present first-principles pseudopotential calculations for the Coulomb pseudopotential mu* using a dielectric matrix approach. An application to Al is made and mu* is estimated to be 0.091. A comparison of the crystal potential, local field, and exchange-correlation effects on the dielectric screening demonstrates that the exchange-correlation effect contributes the largest reduction in mu* compared to that obtained for a free electron gas.