# Self-energy self-consistent density functional theory plus dynamical mean field theory

## TL;DR

This paper introduces a hybrid DFT+DMFT approach that improves the modeling of correlated materials by accurately treating localized orbitals with DMFT and less correlated orbitals with DFT, implemented self-consistently.

## Contribution

The authors develop a self-energy self-consistent DFT+DMFT method using Wannier orbitals, addressing the double-counting problem and improving band position predictions.

## Key findings

- Accurately reproduces oxygen p-band positions in SrVO3
- Significantly improves upon previous d+p calculations
- Obviates the double-counting problem in DFT+DMFT

## Abstract

We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the less correlated, less localized orbitals. We implement this self-energy (plus charge density) self-consistent DFT+DMFT scheme in a basis of maximally localized Wannier orbitals using Wien2K, wien2wannier, and the DMFT impurity solver w2dynamics. As a testbed material we apply the method to SrVO$_3$ and report a significant improvement as compared to previous $d$+$p$ calculations. In particular the position of the oxygen $p$ bands is reproduced correctly, which has been a persistent hassle with unwelcome consequences for the $d$-$p$ hybridization and correlation strength. Taking the (linearized) DMFT self-energy also in the Kohn-Sham equation renders the so-called "double-counting" problem obsolete.