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  • Letter

Self-consistent Coulomb interactions from constrained dynamical mean-field theory

Antik Sihi1, Subhasish Mandal1,*, and Kristjan Haule2

  • 1Department of Physics and Astronomy, West Virginia University, Morgantown, West Virginia 26505, USA
  • 2Center for Materials Theory and Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA

  • *Contact author: subhasish.mandal@mail.wvu.edu

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 (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.

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