Pseudo-atom calculation of energetics in metals

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Abstract
A mixed-basis approach for calculating first-principles electronic structure and total energies in metals is presented. The technique uses the local-density approximation for exchange and correlation in the pseudopotential framework and a minimal basis of localised pseudo-atomic orbitals which may be supplemented with a few low-energy plane waves. Aside from being accurate, the method is faster and the results are more easily interpretable than conventional plane-wave methods. The method is used to calculate bulk properties of Al and Nb and the vacancy and high-symmetry octahedral-site self-interstitial formation energies in Al.