2 papers
physics.comp-ph2025
Enabling Multireference Calculations on Multi-Metallic Systems with Graphic Processing Units
Valay Agarawal, Rishu Khurana, Cong Liu +3
Modeling multimetallic systems efficiently enables faster prediction of desirable chemical properties and design of new materials. This work describes an initial implementation for…
physics.chem-ph2025
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…