- Editors' Suggestion
- Letter
Self-consistent Coulomb interactions from constrained dynamical mean-field theory
Phys. Rev. B 113, L201116 – Published 29 May, 2026
DOI: https://doi.org/10.1103/yb1w-8cxm
Abstract
We develop a self-consistent first-principles framework for determining the screened Coulomb interaction strength 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 to 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 and its extensions.