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Annual Review of Materials Research

Volume 49, 2019

Applications of DFT + DMFT in Materials Science

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.

Keyword(s): correlated materials, density functional theory, dynamical mean field theory, first-principles calculations
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2019-07-01
2024-04-24
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Applications of DFT + DMFT in Materials Science
Annual Review of Materials Research 49, 31 (2019); https://doi.org/10.1146/annurev-matsci-070218-121825
/content/journals/10.1146/annurev-matsci-070218-121825
/content/journals/10.1146/annurev-matsci-070218-121825
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