MEJUTO ZAERA Carlos

Chargé de Recherche CNRS

cmejutozaera(at)irsamc.ups-tlse.fr

Welcome! We are a condensed matter theory group working on strongly correlated electrons in both solids and molecules from a computational perspective.

Current Group Members

  • Mauricio Rodríguez Mayorga (Postdoc, NanoX): Mauricio has joined the group in Jan 2026 as part of the GEIST project. His research with us concerns describing shake-up satellites in molecular photo-emission spectra from first principles by combining the ghost Gutzwiller Ansatz with computational chemistry solvers.

My research concerns the modelling of electronic correlation in both solid state and molecular systems. Leveraging their common features while heeding their differences, I work on bridging traditional theoretical approaches for both of them to gain new insight and improve their respective descriptions. My interests include:

  • Embedding models of strong correlation, such as dynamical mean-field theory or Gutzwiller-based approaches.
  • High order vertex corrections in many-body perturbation theory.
  • Quantum algorithms for simulating the many-body problem.

I am very lucky and grateful to count with wonderful collaborators. Please let me know if I forgotten anyone!!

  • Adriano Amaricci [CNR].
  • Massimo Capone [SISSA].
  • Michele Fabrizio [SISSA].
  • Alexander (Lex) Kemper [North Carolina State University].
  • Pierre François Loos [LCPQ].
  • Pina Romaniello [LPT].
  • Vojtěch Vlček [UCSB].

For a list of my publications, see my Google Scholar. All my papers are accessible through arXiv.

19 documents

Journal articles

  • Diego Florez-Ablan, Carlos Mejuto-Zaera, Massimo Capone. Bath parameterization in multi-band cluster Dynamical Mean-Field Theory. Physical Review B, 2025, 112, pp.085153. ⟨10.1103/lnhv-kvy4⟩. ⟨hal-05185985⟩
  • Samuele Giuli, Carlos Mejuto-Zaera, Massimo Capone. Altermagnetism from interaction-driven itinerant magnetism. Physical Review B, 2025, 111 (2), pp.L020401. ⟨10.1103/PhysRevB.111.L020401⟩. ⟨hal-04942709⟩
  • Antonio Maria Tagliente, Carlos Mejuto-Zaera, Michele Fabrizio. Revealing spinons by proximity effect. Physical Review B, 2025, 111 (12), pp.125110. ⟨10.1103/PhysRevB.111.125110⟩. ⟨hal-05042718⟩
  • Gabriele Bellomia, Carlos Mejuto-Zaera, Massimo Capone, Adriano Amaricci. Quasilocal entanglement across the Mott-Hubbard transition. Physical Review B, 2024, 109 (11), pp.115104. ⟨10.1103/PhysRevB.109.115104⟩. ⟨hal-04942701⟩
  • Carlos Mejuto-Zaera. Quantum embedding for molecules using auxiliary particles – the ghost Gutzwiller Ansatz. Faraday Discussions, 2024, 254, pp.653-681. ⟨10.1039/D4FD00053F⟩. ⟨hal-04942703⟩
  • Carlos Mejuto-Zaera, Alexander F Kemper. Quantum eigenvector continuation for chemistry applications. Electronic Structure, 2023, 5 (4), pp.045007. ⟨10.1088/2516-1075/ad018f⟩. ⟨hal-04942695⟩
  • Carlos Mejuto-Zaera, Michele Fabrizio. Efficient computational screening of strongly correlated materials: Multiorbital phenomenology within the ghost Gutzwiller approximation. Physical Review B, 2023, 107 (23), pp.235150. ⟨10.1103/PhysRevB.107.235150⟩. ⟨hal-04942698⟩
  • David B Williams-Young, Norm M Tubman, Carlos Mejuto-Zaera, Wibe A de Jong. A parallel, distributed memory implementation of the adaptive sampling configuration interaction method. The Journal of Chemical Physics, 2023, 158 (21), ⟨10.1063/5.0148650⟩. ⟨hal-04942692⟩
  • Carlos Mejuto-Zaera, Vojtěch Vlček. Self-consistency in G W Γ formalism leading to quasiparticle-quasiparticle couplings. Physical Review B, 2022, 106 (16), pp.165129. ⟨10.1103/PhysRevB.106.165129⟩. ⟨hal-04942687⟩
  • Katherine Klymko, Carlos Mejuto-Zaera, Stephen J Cotton, Filip Wudarski, Miroslav Urbanek, et al.. Real-Time Evolution for Ultracompact Hamiltonian Eigenstates on Quantum Hardware. PRX Quantum, 2022, 3 (2), pp.020323. ⟨10.1103/PRXQuantum.3.020323⟩. ⟨hal-04942464⟩
  • Carlos Mejuto-Zaera, Demeter Tzeli, David Williams-Young, Norm M Tubman, Mikuláš Matoušek, et al.. The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron–Sulfur Cubanes. Journal of Chemical Theory and Computation, 2022, 18 (2), pp.687-702. ⟨10.1021/acs.jctc.1c00830⟩. ⟨hal-04942680⟩
  • Vladimir Kremenetski, Carlos Mejuto-Zaera, Stephen J Cotton, Norm M Tubman. Simulation of adiabatic quantum computing for molecular ground states. The Journal of Chemical Physics, 2021, 155 (23), ⟨10.1063/5.0060124⟩. ⟨hal-04942478⟩
  • Carlos Mejuto-Zaera, Guorong Weng, Mariya Romanova, Stephen J Cotton, K. Birgitta Whaley, et al.. Are multi-quasiparticle interactions important in molecular ionization?. The Journal of Chemical Physics, 2021, 154 (12), ⟨10.1063/5.0044060⟩. ⟨hal-04942390⟩
  • Carlos Mejuto-Zaera, Leonardo Zepeda-Núñez, Michael Lindsey, Norm Tubman, Birgitta Whaley, et al.. Efficient hybridization fitting for dynamical mean-field theory via semi-definite relaxation. Physical Review B, 2020, 101 (3), pp.035143. ⟨10.1103/PhysRevB.101.035143⟩. ⟨hal-04942370⟩
  • Carlos Mejuto-Zaera, Norm M Tubman, K Birgitta Whaley. Dynamical Mean-Field Theory Simulations with the Adaptive Sampling Configuration Interaction Method. Physical Review B, 2019, 100, pp.125165. ⟨10.1103/PhysRevB.100.125165⟩. ⟨hal-04942334⟩

Preprints, Working Papers

  • Norman Hogan, Efekan Kökcü, Thomas Steckmann, Liam Doak, Carlos Mejuto-Zaera, et al.. A quantum computing approach to efficiently simulating correlated materials using impurity models and dynamical mean field theory. 2025. ⟨hal-05233158⟩
  • Ivan Pasqua, Antonio Maria Tagliente, Gabriele Bellomia, Bartomeu Monserrat, Michele Fabrizio, et al.. Quasiparticle band picture bridging topology and strong correlations across energy scales. 2025. ⟨hal-05186003⟩
  • Norm M. Tubman, Carlos Mejuto-Zaera, Jeffrey M. Epstein, Diptarka Hait, Daniel S. Levine, et al.. Postponing the orthogonality catastrophe: efficient state preparation for electronic structure simulations on quantum devices. 2025. ⟨hal-04942349⟩
  • Frank Arute, Kunal Arya, Ryan Babbush, Dave Bacon, Joseph C. Bardin, et al.. Observation of separated dynamics of charge and spin in the Fermi-Hubbard model. 2025. ⟨hal-04942440⟩

  • Since 2025: Chargé de Recherche CNRS.
  • 2022-2024: Postdoct at SISSA.
  • 2021: Postdoctoral visit at UC Santa Barbara.
  • 2016-2021: Doctorate at UC Berkeley.
  • 2011-2016: Studies of physics and chemistry at Technical University Munich.
  • “GEIST: Ghost Embedding Improving Satellite Transitions”: NanoX 2025-2028, PI: Carlos Mejuto Zaera, co-PI: Pierre François Loos.
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