7 citations · 19 across the 12 of their papers we have counts for
9 papers · 1 filter
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…
Quantum mechanical dataset of 836k neutral closed shell molecules with upto 5 heavy atoms from CNOFSiPSClBr
Danish Khan, Anouar Benali, Scott Y. H. Kim +2
We introduce the Vector-QM24 (VQM24) dataset comprehensively covering all possible neutral closed-shell small organic and inorganic molecules with up to five heavy (\textit{p}-bloc…
The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations
Amanda Dumi, Shiv Upadhyay, Leonardo Bernasconi +3
In this work density functional theory (DFT) and diffusion Monte Carlo (DMC) methods are used to calculate the binding energy of a H atom chemisorbed on the graphene surface. The P…
Importance of van der Waals interactions in hydrogen adsorption on a silicon-carbide nanotube revisited with vdW-DFT and quantum Monte Carlo
Genki I. Prayogo, Hyeondeok Shin, Anouar Benali +2
DFT is a valuable tool for calculating adsorption energies toward designing materials for hydrogen storage. However, dispersion forces being absent from the theory, it remains uncl…
Taming the fixed-node error in diffusion Monte Carlo via range separation
Anthony Scemama, Emmanuel Giner, Anouar Benali +1
By combining density-functional theory (DFT) and wave function theory (WFT) via the range separation (RS) of the interelectronic Coulomb operator, we obtain accurate fixed-node dif…
Towards a Systematic Improvement of the Fixed-Node Approximation in Diffusion Monte Carlo for Solids -- A Case Study In Diamond
Anouar Benali, Kevin Gasperich, Kenneth D. Jordan +9
While Diffusion Monte Carlo (DMC) is in principle an exact stochastic method for \textit{ab initio} electronic structure calculations, in practice the fermionic sign problem necess…