95 citations · 488 across the 18 of their papers we have counts for
19 papers
Compact representation of strongly correlated Green's functions: the MOR+EC way to explore phase space
Norman Hogan, A. F. Kemper, Carlos Mejuto-Zaera
Repeated evaluation of the single-particle Green's function (GF) across parameter space is a recurring bottleneck in many-body methods, limiting the resolution at which phase bound…
Characterization of Exciton-exciton entanglement and correlations
Fangzhou Zhao, Carlos Mejuto-Zaera, Angel Rubio +1
Excitons in the weakly interacting regime can be well-described by many-body perturbation theories such as the Bethe-Salpeter equation formalism. However, for materials such as tra…
Efficient Quantum Implementation of Dynamical Mean Field Theory for Correlated Materials
Norman Hogan, Efekan Kökcü, Thomas Steckmann +6
The accurate theoretical description of materials with strongly correlated electrons is a formidable challenge in condensed matter physics and computational chemistry. Dynamical Me…
Bath parameterization in multi-band cluster Dynamical Mean-Field Theory
Diego Florez-Ablan, Carlos Mejuto-Zaera, Massimo Capone
Accurate and reliable algorithms to solve complex impurity problems are instrumental to a routine use of quantum embedding methods for material discovery. In this context, we emplo…
Altermagnetism from interaction-driven itinerant magnetism
Samuele Giuli, Carlos Mejuto-Zaera, Massimo Capone
Altermagnetism, a new phase of collinear spin-order sharing similarities with antiferromagnets and ferromagnets, has introduced a new guiding principle for spintronic/thermoelectri…
Quantum embedding for molecules using auxiliary particles -- The ghost Gutzwiller Ansatz
Carlos Mejuto-Zaera
Strong/static electronic correlation mediates the emergence of remarkable phases of matter, and underlies the exceptional reactivity properties in transition metal-based catalysts.…
Quasilocal entanglement across the Mott-Hubbard transition
Gabriele Bellomia, Carlos Mejuto-Zaera, Massimo Capone +1
The possibility to directly measure, in a cold-atom quantum simulator, the von Neumann entropy and mutual information between a site and its environment opens new perspectives on t…
Efficient computational screening of strongly correlated materials -- Multi-orbital phenomenology within the ghost Gutzwiller approximation
Carlos Mejuto-Zaera, Michele Fabrizio
The theoretical description of strongly correlated materials relies on the ability to simultaneously capture, on equal footing, the different competing energy scales. Unfortunately…
Quantum Eigenvector Continuation for Chemistry Applications
Carlos Mejuto-Zaera, Alexander F. Kemper
A typical task for classical and quantum computing in chemistry is finding a potential energy surface (PES) along a reaction coordinate, which involves solving the quantum chemistr…
A Parallel, Distributed Memory Implementation of the Adaptive Sampling Configuration Interaction Method
David B. Williams-Young, Norm M. Tubman, Carlos Mejuto-Zaera +1
Many-body simulations of quantum systems is an active field of research that involves many different methods targeting various computing platforms. Many methods commonly employed,…
Self-consistency in formalism leading to quasiparticle-quasiparticle couplings
Carlos Mejuto-Zaera, Vojtěch Vlček
Within many-body perturbation theory, Hedin's formalism offers a systematic way to iteratively compute the self-energy of any interacting system, provided one can evaluate the…
The Effect of Geometry, Spin and Orbital Optimization in Achieving Accurate, Fully-Correlated Results for Iron-Sulfur Cubanes
Carlos Mejuto-Zaera, Demeter Tzeli, David Williams-Young +6
Iron-sulfur clusters comprise an important functional motif of the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient condit…
Real time evolution for ultracompact Hamiltonian eigenstates on quantum hardware
Katherine Klymko, Carlos Mejuto-Zaera, Stephen J. Cotton +9
In this work we present a detailed analysis of variational quantum phase estimation (VQPE), a method based on real-time evolution for ground and excited state estimation on near-te…
Simulation of adiabatic quantum computing for molecular ground states
Vladimir Kremenetski, Carlos Mejuto-Zaera, Stephen J. Cotton +1
Quantum computation promises to provide substantial speedups in many practical applications with a particularly exciting one being the simulation of quantum many-body systems. Adia…
Observation of separated dynamics of charge and spin in the Fermi-Hubbard model
Frank Arute, Kunal Arya, Ryan Babbush +96
Strongly correlated quantum systems give rise to many exotic physical phenomena, including high-temperature superconductivity. Simulating these systems on quantum computers may avo…
Are multi-quasiparticle interactions important in molecular ionization?
Carlos Mejuto-Zaera, Guorong Weng, Mariya Romanova +4
Photo-emission spectroscopy directly probes individual electronic states, ranging from single excitations to high-energy satellites, which simultaneously represent multiple quasipa…
Efficient hybridization fitting for dynamical mean-field theory via semi-definite relaxation
Carlos Mejuto-Zaera, Leonardo Zepeda-Núñez, Michael Lindsey +3
We introduce a nested optimization procedure using semi-definite relaxation for the fitting step in Hamiltonian-based cluster dynamical mean-field theory (DMFT) methodologies. We s…
Postponing the orthogonality catastrophe: efficient state preparation for electronic structure simulations on quantum devices
Norm M. Tubman, Carlos Mejuto-Zaera, Jeffrey M. Epstein +8
Despite significant work on resource estimation for quantum simulation of electronic systems, the challenge of preparing states with sufficient ground state support has so far been…
Dynamical Mean-Field Theory Simulations with the Adaptive Sampling Configuration Interaction Method
Carlos Mejuto-Zaera, Norm M. Tubman, K. Birgitta Whaley
In the pursuit of accurate descriptions of strongly correlated quantum many-body systems, dynamical mean-field theory (DMFT) has been an invaluable tool for elucidating the spectra…