76 citations · 224 across the 22 of their papers we have counts for
8 papers · 1 filter
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…
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 (…
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…
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…
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…