92 citations · 276 across the 18 of their papers we have counts for
4 papers · 1 filter
Velocity Jumps for Molecular Dynamics
Nicolaï Gouraud, Louis Lagardère, Olivier Adjoua +3
We introduce the Velocity Jumps approach, denoted as JUMP, a new class of Molecular dynamics integrators, replacing the Langevin dynamics by a hybrid model combining a classical La…
Non-Iterative Disentangled Unitary Coupled-Cluster based on Lie-algebraic structure
Mohammad Haidar, Olivier Adjoua, Siwar Baddredine +2
Due to their non-iterative nature, fixed Unitary Coupled-Cluster (UCC) ansätze are attractive for performing quantum chemistry Variational Quantum Eigensolver (VQE) computations as…
FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials
Thomas Plé, Olivier Adjoua, Louis Lagardère +1
Neural network interatomic potentials (NNPs) have recently proven to be powerful tools to accurately model complex molecular systems while bypassing the high numerical cost of ab-i…
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…