Towards a minimal description of dynamical correlation in metals

TL;DR

This paper introduces a simplified model self-energy, DFT+U(ω)+V, that extends static DFT+U to include dynamical correlations, offering a computationally efficient approach with good experimental agreement for correlated metals.

Contribution

It proposes a generalized self-energy model, DFT+U(ω)+V, capturing dynamical correlations beyond static mean-field theories in a simple, physically intuitive way.

Findings

Good agreement with experimental data

Lightweight implementation

Effective description of dynamical correlations

Abstract

Dynamical correlations and non-local contributions beyond static mean-field theories are of fundamental importance for describing the electronic structure of correlated metals. Their effects are usually described with many-body approaches and non-local dynamical self-energies. We suggest here a class of simple model self-energies that are a generalization of the static DFT + Hubbard approach. This formulation, for simplicity called DFT+U({\omega})+V, provides an intuitive physical picture, a lightweight implementation, and displays very good agreement with experimental data.