Publications (6)
Aurora: Architecting Argonne's First Exascale Supercomputer for Accelerated Scientific Discovery
William E. Allcock, Benjamin S. Allen, James Anchell +106
Aurora is Argonne National Laboratory's pioneering Exascale supercomputer, designed to accelerate scientific discovery with cutting-edge architectural innovations. Key new technolo…
Vapor-liquid equilibrium of water with the MB-pol many-body potential
Maria Carolina Muniz, Thomas E. Gartner, Marc Riera +4
Among the many existing molecular models of water, the MB-pol many-body potential has emerged as a remarkably accurate model, capable of reproducing thermodynamic, structural, and…
Optimizing the Performance of Reactive Molecular Dynamics Simulations for Multi-Core Architectures
Hasan Metin Aktulga, Christopher Knight, Paul Coffman +3
Reactive molecular dynamics simulations are computationally demanding. Reaching spatial and temporal scales where interesting scientific phenomena can be observed requires efficien…
A3D: Agentic AI flow for autonomous Accelerator Design
Abinand Nallathambi, Christopher Knight, Shantanu Ganguly +2
Accelerating applications through the design of hardware accelerators can significantly enhance system performance and energy efficiency. Despite advances, such as high-level synth…
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…
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…