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  • Letter
  • Open Access

Dynamical Hubbard approach to correlated materials: The case of transition-metal monoxides

Mario Caserta1,*,†, Tommaso Chiarotti2,†, Marco Vanzini3, and Nicola Marzari1,4,5

  • 1Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland
  • 2Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, California 91125, USA
  • 3Collège Champittet, Pully, Switzerland
  • 4Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0US, United Kingdom
  • 5PSI Center for Scientific Computing, Theory and Data, 5232 Villigen PSI, Switzerland

  • *Contact author: mario.caserta@epfl.ch
  • †These authors contributed equally to this work.
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Phys. Rev. Research 8, L032026 – Published 19 August, 2026

DOI: https://doi.org/10.1103/y7gb-q22g

Abstract

Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials—such as transition-metal oxides—where the low-energy physics is driven by localized d or f electrons. Here, we show that it is possible to capture these correlations with a local and dynamical self-energy, extending to the spin-polarized and multisite case in our recently introduced dynamical Hubbard functional formulation. We apply this formalism to the prototypical transition-metal monoxide series of MnO, FeO, CoO, and NiO in their ground state, finding excellent agreement with experiments for the spectral properties. The results are comparable or improved with respect to state-of-the-art theories, both for the densities of states and for the spectral functions—including band renormalization and spectral weight transfer—in a numerically efficient and physically insightful treatment of correlations amenable to the study of realistic, complex materials.

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Phys. Rev. Research 8, L032026– Published 19 August, 2026
  • Received 12 March 2025
  • Accepted 4 August 2026
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