Applications of DFT + DMFT in Materials Science

Arpita Paul; Turan Birol

doi:10.1146/annurev-matsci-070218-121825

Applications of DFT + DMFT in Materials Science

Arpita Paul, Turan Birol

Chemical Engineering and Materials Science

Research output: Contribution to journal › Article › peer-review

44 Scopus citations

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 language	English (US)
Pages (from-to)	31-52
Number of pages	22
Journal	Annual Review of Materials Research
Volume	49
DOIs	https://doi.org/10.1146/annurev-matsci-070218-121825
State	Published - 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.

Keywords

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

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10.1146/annurev-matsci-070218-121825

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AU - Birol, Turan

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AB - 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.

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Applications of DFT + DMFT in Materials Science

Abstract

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