Fully self-consistent GW+EDMFT for quantum materials 

ORAL

Abstract

Ab initio simulations of quantum materials with strong electronic correlations remain a central challenge in condensed matter physics and materials science. Building on recent advances in low-scaling GW algorithms [1,2], we show that self-consistent GW+EDMFT has now become feasible, allowing us to investigate how correlations and screening shape the electronic structure of quantum materials without relying on ad hoc parameters. By combining the local, non-perturbative description of EDMFT with the non-local correlations captured by GW, this framework resolves several limitations of conventional LDA+DMFT approaches, notably the double-counting problem and the empirical treatment of Coulomb interactions. Moreover, the non-perturbative polarizability correction grants access to screening effects beyond the random-phase approximation, providing a quantitative understanding of screening in the presence of strong electron correlations. 

*The Flatiron Institute is a division of the Simons Foundation.

Publication: [1] C.-N. Yeh, and M. Morales, J. Chem. Theory Comput. 2023,19,6197−6207
[2] C.-N. Yeh, and M. Morales, J. Chem. Theory Comput. 2024, 20, 3184−3198

Presenters

  • Chia-Nan Yeh

    • Simons Foundation (Flatiron Institute)

Authors

  • Chia-Nan Yeh

    • Simons Foundation (Flatiron Institute)
  • Miguel A Morales

    • Simons Foundation (Flatiron Institute)
  • Antoine Georges

    • College de France
    • College de France, Simons Foundation (Flatiron Institute)
  • Francesco Petocchi

    • University of Fribourg
    • Fribourg University
  • Olivier P Parcollet

    • Simons Foundation (Flatiron Institute)