54 citations · 111 across the 8 of their papers we have counts for
9 papers
The Convergence Frontier: Integrating Machine Learning and High Performance Quantum Computing for Next-Generation Drug Discovery
Narjes Ansari, César Feniou, Nicolaï Gouraud +13
Integrating quantum mechanics into drug discovery marks a decisive shift from empirical trial-and-error toward quantitative precision. However, the prohibitive cost of ab initio mo…
High Performance Quantum Emulation for Chemistry Applications with Hyperion
Olivier Adjoua, Siwar Badreddine, César Feniou +4
The strategic demand for quantum hardware currently outpaces the availability of near-term devices, necessitating high-performance software emulators to validate novel protocols. W…
Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction
Diata Traore, Olivier Adjoua, César Feniou +8
Using GPU-accelerated state-vector emulation, we propose to embed a quantum computing ansatz into density-functional theory via density-based basis-set corrections (DBBSC) to obtai…
Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method
Diata Traore, Julien Toulouse, Emmanuel Giner
We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys. 158, 23…
Basis-set correction based on density-functional theory: Linear-response formalism for excited-state energies
Diata Traore, Emmanuel Giner, Julien Toulouse
The basis-set correction method based on density-functional theory consists in correcting the energy calculated by a wave-function method with a given basis set by a density functi…
Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ansätze
César Feniou, Muhammad Hassan, Diata Traoré +3
ADAPT-VQE is a robust algorithm for hybrid quantum-classical simulations of quantum chemical systems on near-term quantum computers. While its iterative process systematically reac…
Basis-set correction for coupled-cluster estimation of dipole moments
Diata Traore, Julien Toulouse, Emmanuel Giner
The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory…
Basis-set correction based on density-functional theory: Rigorous framework for a one-dimensional model
Diata Traore, Emmanuel Giner, Julien Toulouse
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function met…
Self-consistent density-based basis-set correction: How much do we lower total energies and improve dipole moments?
Emmanuel Giner, Diata Traore, Barthélemy Pradines +1
This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys…