Applications of DFT + DMFT in Materials Science

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Abstract

First-principles methods can provide insight into materials that is otherwise impossible to acquire. Density functional theory (DFT) has been the first-principles method of choice for numerous applications, but it falls short of predicting the properties of correlated materials. First-principles DFT + dynamical mean field theory (DMFT) is a powerful tool that can address these shortcomings of DFT when applied to correlated metals. In this brief review, which is aimed at nonexperts, we review the basics and some applications of DFT + DMFT.

Original languageEnglish (US)
Pages (from-to)31-52
Number of pages22
JournalAnnual Review of Materials Research
Volume49
DOIs
StatePublished - Jan 1 2019

Keywords

  • First-principles calculations
  • correlated materials
  • density functional theory
  • dynamical mean field theory

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