8 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…