Describing metal surfaces and nanostructures with orbital-free density functional theory

Gregory S. Ho, Chen Huang, Emily A. Carter

Research output: Contribution to journalArticle

22 Scopus citations

Abstract

Orbital-free density functional theory (OF-DFT) can be made to scale linearly with sample size, allowing thousands of atoms to be treated explicitly with quantum mechanics. State-of-the-art kinetic energy density functionals and ion-electron pseudopotentials are used to obtain accurate structural property predictions for nanoparticles, nanowires, extended surfaces, and nanoindentation of simple metals.

Original languageEnglish (US)
Pages (from-to)57-61
Number of pages5
JournalCurrent Opinion in Solid State and Materials Science
Volume11
Issue number5-6
DOIs
StatePublished - Oct 1 2007

All Science Journal Classification (ASJC) codes

  • Materials Science(all)

Keywords

  • Kinetic energy density functionals
  • Local pseudopotentials
  • Main group metals
  • Orbital-free density functional theory

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