Orbital-free density functional theory for materials research

William C. Witt, Beatriz G. Del Rio, Johannes M. Dieterich, Emily A. Carter

Research output: Contribution to journalReview articlepeer-review

113 Scopus citations


Orbital-free density functional theory (OFDFT) is both grounded in quantum physics and suitable for direct simulation of thousands of atoms. This article describes the application of OFDFT for materials research over roughly the past two decades, highlighting computational studies that would have been impractical (or impossible) to perform with other techniques. In particular, we review the growing body of simulations of solids and liquids that have been conducted with planewave-pseudopotential (or related) techniques. We also provide an updated account of the fundamentals of OFDFT, emphasizing aspects-such as nonlocal density functionals for computing the kinetic energy of noninteracting electrons-that enabled much of the application work. The article concludes with a discussion of the OFDFT frontier, which contains brief descriptions of other topics at the forefront of OFDFT research.

Original languageEnglish (US)
Pages (from-to)777-795
Number of pages19
JournalJournal of Materials Research
Issue number7
StatePublished - Apr 13 2018

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


  • electronic structure
  • nanostructure
  • simulation


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