76 citations · 224 across the 22 of their papers we have counts for
22 papers
Light-Induced Quantum Self-Trapping of Vibrational Excitons in an Optical Cavity
Vincent Pouthier, Saad Yalouz
In an optical cavity, strong light--matter coupling between excitons and photons has been widely reported as a way to enhance energy delocalization through spatially extended polar…
Orthogonally Constrained CASSCF Framework: Newton-Raphson Orbital Optimization and Nuclear Gradients
Loris Delafosse, Vincent Robert, Saad Yalouz
In a recent work, we introduced the foundations of an orthogonally constrained complete active space self-consistent field (OC-CASSCF) framework that produces state-specific molecu…
A State-Specific Iterative Decoupling Scheme Based on Perturbation Theory for Low-Energy Electronic States
Oussama Bindech, Saad yalouz, Vincent Robert
In this work, we introduce a selective and scalable extension of the multi-step Rayleigh-Schrodinger and Brillouin-Wigner perturbative scheme (see arXiv:2408.16505), designed to ef…
Ab Initio Polaritonic Chemistry on Diverse Quantum Computing Platforms: Qubit, Qudit, and Hybrid Qubit-Qumode Architectures
Even Chiari, Wafa Makhlouf, Lucie Pepe +5
Trying to export ab initio polaritonic chemistry onto emerging quantum computers raises fundamental questions. A central one is how to efficiently represent both fermionic and boso…
Defect-Mediated Pairing and Dissociation of Strongly Correlated Electrons in Low Dimensional Lattices: The Quantum Taxi Effect
Vincent Pouthier, Saad Yalouz
We study the quantum dynamics of a strongly correlated electron pair in a one-dimensional lattice, focusing on the occurrence of local dissociation/pairing mechanisms induced by a…
Transformation-free generation of a quasi-diabatic representation from the state-average orbital-optimized variational quantum eigensolver
Silvie Illésová, Martin Beseda, Saad Yalouz +2
In the present work, we examine how the recent quantum-computing algorithm known as the state-average orbital-optimized variational quantum eigensolver (SA-OO-VQE), viewed within t…
Combining Effective Hamiltonians and Brillouin-Wigner Approach: A Perturbative Approach to Spectroscopy
Oussama Bindech, Bastien Valentin, Saad Yalouz +1
The numerical cost of variational methods suggests using perturbative approaches to determine the electronic structure of molecular systems. In this work, a sequential construction…
Fragment quantum embedding using the Householder transformation: a multi-state extension based on ensembles
Filip Cernatic, Emmanuel Fromager, Saad Yalouz
In recent works by Yalouz et al. (J. Chem. Phys. 157, 214112, 2022) and Sekaran et al. (Phys. Rev. B 104, 035121, 2021; Computation 10, 45, 2022), Density Matrix Embedding Theory (…
State-Averaged Orbital-Optimized VQE: A quantum algorithm for the democratic description of ground and excited electronic states
Martin Beseda, Silvie Illésová, Saad Yalouz +1
The electronic structure problem is one of the main problems in modern theoretical chemistry. While there are many already-established methods both for the problem itself and its a…
A Two-Step Rayleigh-Schrödinger Brillouin-Wigner Approach to Transition Energies
Loris Delafosse, Amr Hussein, Saad Yalouz +1
Perturbative methods are attractive to describe the electronic structure of molecular systems because of their low-computational cost and systematically improvable character. In th…
Optimized excitonic transport mediated by local energy defects: survival of optimization laws in the presence of dephasing
Lucie Pepe, Vincent Pouthier, Saad Yalouz
In an extended star with peripheral defects and a core occupied by a trap, it has been shown that exciton-mediated energy transport from the periphery to the core can be optimized…
Orthogonally Constrained Orbital Optimization: assessing changes of optimal orbitals for orthogonal multi-reference states
Saad Yalouz, Vincent Robert
The choice of molecular orbitals is decisive in configuration interaction calculations. In this letter, a democratic description of the ground and excited states follows an orthogo…
The extended star graph as a light-harvesting-complex prototype: excitonic absorption speedup by peripheral energy defect tuning
Saad Yalouz, Vincent Pouthier
We study the quantum dynamics of a photo-excitation uniformly distributed at the periphery of an extended star network (with branches of length ). More specifically, we…
Modifications of Tanabe-Sugano d diagram induced by radical ligand field: ab initio inspection of a Fe(II)-verdazyl molecular complex
Pablo Roseiro, Saad Yalouz, David J. R. Brook +2
Quantum entanglement between the spin states of a metal centre and radical ligands is suggested in an iron(II) [Fe(dipyvd)] compound (dipyvd = 1-isopropyl-3,5-dipyridil-…
Quantum embedding of multi-orbital fragments using the Block-Householder-transformation
Saad Yalouz, Sajanthan Sekaran, Emmanuel Fromager +1
Recently, some of the authors introduced the use of the Householder transformation as a simple and intuitive method for the embedding of local molecular fragments (see Sekaran et.…
Emergence of Spinmerism for Molecular Spin-Qubits Generation
Roseiro Pablo, Petit Louis, Robert Vincent +1
Molecular platforms are regarded as promising candidates in the generation of units of information for quantum computing. Herein, a strategy combining spin-crossover metal ions and…
Toward Density Functional Theory on Quantum Computers?
Bruno Senjean, Saad Yalouz, Matthieu Saubanère
Quantum Chemistry and Physics have been pinpointed as killer applications for quantum computers, and quantum algorithms have been designed to solve the Schrödinger equation with th…
Reduced density matrix functional theory from an ab initio seniority-zero wave function: Exact and approximate formulations along adiabatic connection paths
Bruno Senjean, Saad Yalouz, Naoki Nakatani +1
Currently, there is a growing interest in the development of a new hierarchy of methods based on the concept of seniority, which has been introduced quite recently in quantum chemi…
Analytical nonadiabatic couplings and gradients within the state-averaged orbital-optimized variational quantum eigensolver
Saad Yalouz, Emiel Koridon, Bruno Senjean +3
In this work, we introduce several technical and analytical extensions to our recent state-averaged orbital-optimized variational quantum eigensolver (SA-OO-VQE) algorithm (see Ref…
Encoding strongly-correlated many-boson wavefunctions on a photonic quantum computer: application to the attractive Bose-Hubbard model
Saad Yalouz, Bruno Senjean, Filippo Miatto +1
Variational quantum algorithms (VQA) are considered as some of the most promising methods to determine the properties of complex strongly correlated quantum many-body systems, espe…
Orbital transformations to reduce the 1-norm of the electronic structure Hamiltonian for quantum computing applications
Emiel Koridon, Saad Yalouz, Bruno Senjean +3
Reducing the complexity of quantum algorithms to treat quantum chemistry problems is essential to demonstrate an eventual quantum advantage of Noisy-Intermediate Scale Quantum (NIS…
A state-averaged orbital-optimized hybrid quantum-classical algorithm for a democratic description of ground and excited states
Saad Yalouz, Bruno Senjean, Jakob Günther +3
In the Noisy Intermediate-Scale Quantum (NISQ) era, solving the electronic structure problem from chemistry is considered as the "killer application" for near-term quantum devices.…