I. Morgenstern, K.A. Müller, et al.
Physica B: Physics of Condensed Matter
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.
I. Morgenstern, K.A. Müller, et al.
Physica B: Physics of Condensed Matter
T. Schneider, E. Stoll
Physical Review B
Eloisa Bentivegna
Big Data 2022
Imran Nasim, Melanie Weber
SCML 2024