Applications of DFT + DMFT in Materials Science

Arpita Paul, Turan Birol

Research output: Contribution to journalArticlepeer-review

33 Scopus citations


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
StatePublished - 2019

Bibliographical note

Funding Information:
This work was supported by the NSF-DMR under grant DMREF-1629260. We acknowledge useful discussions with Onur Erten.

Publisher Copyright:
© 2019 by Annual Reviews. All rights reserved.


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


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