Surface Passivation Optimization Using DIRECT

Peter A. Graf, Kwiseon Kim, Wesley B. Jones, Lin Wang Wang

Research output: Contribution to journalArticlepeer-review

21 Scopus Citations


We describe a systematic and efficient method of determining pseudo-atom positions and potentials for use in nanostructure calculations based on bulk empirical pseudopotentials (EPMs). Given a bulk EPM for binary semiconductor X, we produce parameters for pseudo-atoms necessary to passivate a nanostructure of X in preparation for quantum mechanical electronic structure calculations. These passivants are based on the quality of the wave functions of a set of small test structures that include the passivants. Our method is based on the global optimization method DIRECT. It enables and/or streamlines surface passivation for empirical pseudopotential calculations.

Original languageAmerican English
Pages (from-to)824-835
Number of pages12
JournalJournal of Computational Physics
Issue number2
StatePublished - 2007

NREL Publication Number

  • NREL/JA-530-39226


  • Electronic structure
  • Global optimization
  • Nanostructure
  • Pseudopotentials
  • Surface passivation


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