A. Reisman, M. Berkenblit, et al.
JES
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. © 1992 The American Physical Society.
A. Reisman, M. Berkenblit, et al.
JES
Arvind Kumar, Jeffrey J. Welser, et al.
MRS Spring 2000
J. Paraszczak, J.M. Shaw, et al.
Micro and Nano Engineering
K.A. Chao
Physical Review B