Localization in an occupied-subspace-optimization approach to electronic structure: Application to yttria-stabilized zirconia

David Raczkowski, C. Y. Fong, E. B. Stechel

Research output: Contribution to journalArticle

1 Scopus citations

Abstract

The constraint of localization on Wannier orbitals is the central approximation in many linear scaling methods. We investigate the effects of localization constraints on non-orthogonal Wannier-like orbitals (resulting from an occupied-subspace-optimization in our Gaussian representation) in determining the accuracy of forces acting on the atoms, the relaxed geometries and the relative energies to determine the formation enthalpies of defects. We use yttria-stabilized zirconia as a testing system because it has been thoroughly studied and can serve as reference for comparison. A minimum of 5.0 Bohr for the localization range is required to determine reasonably accurate forces and a relaxed atomic configuration. We comment on the versatility of using localization constraints with optimization approaches and compare the computational effort to diagonalization.

Original languageEnglish (US)
Pages (from-to)133-141
Number of pages9
JournalModelling and Simulation in Materials Science and Engineering
Volume12
Issue number1
DOIs
StatePublished - Jan 1 2004
Externally publishedYes

ASJC Scopus subject areas

  • Modeling and Simulation
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Computer Science Applications

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