Self-Consistent Coulomb Interactions from Embedded Dynamical Mean-Field Theory

TL;DR

This paper introduces a self-consistent first-principles method to determine Coulomb interaction strengths in correlated materials using embedded dynamical mean-field theory, improving predictive accuracy across diverse compounds.

Contribution

It develops a novel approach that incorporates vertex corrections within cDMFT to accurately compute interaction parameters for electronic structure calculations.

Findings

Spectral functions agree with photoemission data across various materials.

The method provides a systematic first-principles way to determine interaction strengths.

Enhanced predictive power for DFT+DMFT in correlated materials.

Abstract

We develop a self-consistent first-principles framework for determining the screened Coulomb interaction strength (U) based on constrained dynamical mean-field theory (cDMFT). Unlike conventional approaches, this method incorporates essential vertex corrections within the same embedded-DMFT formalism used for the electronic structure calculation. Using the cDMFT-derived interaction strengths as input to embedded DMFT yields spectral functions in excellent agreement with photoemission experiments across a wide range of materials, spanning 3d to 5d transition-metal compounds, including correlated metals, Mott insulators, altermagnets, and unconventional superconductors. This unified many-body framework establishes a systematic first-principles route for determining interaction strengths in correlated materials and substantially enhances the predictive power of DFT+DMFT and its extensions.