Applications of DFT+DMFT in Materials Science

TL;DR

This paper reviews how the combined DFT+DMFT approach enhances the prediction of properties in correlated metals, addressing limitations of traditional DFT in materials science.

Contribution

It provides an accessible overview of DFT+DMFT fundamentals and its applications in studying correlated materials for non-experts.

Findings

DFT+DMFT improves predictions for correlated metals

The method addresses DFT's limitations in strongly correlated systems

Applications demonstrate the effectiveness 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 Density Functional Theory + Dynamical Mean Field Theory (DFT+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 non-experts, we review the basics and some applications of DFT+DMFT.