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

David Raczkowski, C. Y. Fong, Ellen Stechel

Research output: Contribution to journalArticle

1 Citation (Scopus)

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
Pages (from-to)133-141
Number of pages9
JournalModelling and Simulation in Materials Science and Engineering
Volume12
Issue number1
DOIs
Publication statusPublished - Jan 2004

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Yttria stabilized zirconia
Electronic Structure
yttria-stabilized zirconia
Electronic structure
Subspace
electronic structure
optimization
Optimization
Enthalpy
orbitals
Atoms
Defects
Geometry
Diagonalization
Testing
versatility
enthalpy
Scaling
scaling
Configuration

ASJC Scopus subject areas

  • Materials Science(all)
  • Physics and Astronomy (miscellaneous)
  • Modelling and Simulation

Cite this

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