6 papers
Nonlinear compressive reduced basis approximation : when Taylor meets Kolmogorov
Joubine Aghili, Hassan Ballout, Yvon Maday +1
This paper investigates model reduction methods for efficiently approximating the solution of parameter-dependent PDEs with a multi-parameter vector . In c…
Analysis of the Single Reference Coupled Cluster Method for Electronic Structure Calculations: The Discrete Coupled Cluster Equations
Muhammad Hassan, Yvon Maday
Coupled cluster methods are widely regarded as the gold standard of computational quantum chemistry as they are perceived to offer the best compromise between computational cost an…
Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path Integrals
Anouar Benali, Thomas Plé, Olivier Adjoua +18
We propose an end-to-end integrated strategy to produce highly accurate quantum chemistry (QC) synthetic datasets (energies and forces) aimed at deriving Foundation Machine Learnin…
On the relation between Galerkin approximations and canonical best-approximations of solutions to some non-linear Schrödinger equations
Muhammad Hassan, Yvon Maday, Yipeng Wang
In this paper, we establish a superconvergence property of Galerkin approximations to some non-linear Schrödinger equations of Gross-Pitaevskii type. More precisely, denoting by $…
Unsupervised detection and fitness estimation of emerging SARS-CoV-2 variants. Application to wastewater samples (ANRS0160)
Alexandra Lefebvre, Vincent Maréchal, Arnaud Gloaguen +3
Repeated waves of emerging variants during the SARS-CoV-2 pandemics have highlighted the urge of collecting longitudinal genomic data and developing statistical methods based on ti…
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…