Abstract
We apply a mixed-basis formulation of pseudopotential total-energy electronic structure calculations in the context of iterative diagonalization techniques. The formulation combines a small set of auxiliary functions to describe the localized part of the wave function with a plane-wave basis set. The method is tested on low-symmetry configurations of interstitial oxygen in silicon. This method provides accuracy comparable to plane-wave basis-set calculations and requires less computational effort. Therefore, it appears to be a promising tool for the description of the electronic structure of systems with localized valence electrons.
- Received 5 May 1992
DOI:https://doi.org/10.1103/PhysRevB.46.7353
©1992 American Physical Society