Improving Bond Dissociations of Reactive Machine Learning Potentials through Physics-Constrained Data Augmentation Journal January, 2025
The divide expand consolidate scheme for unrestricted second order Møller–Plesset perturbation theory ground state energie... Journal January, 2025
IRI Technology Landscape -- A survey of re-usable components and methodologies ORNL Report December, 2024
Empowering Scientific Innovation Through An Integrated Research Infrastructure: The Role of the Advanced Computing Ecosystem Conference Paper November, 2024
Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials Conference Paper November, 2024
Solving the Hele–Shaw flow using the Harrow–Hassidim–Lloyd algorithm on superconducting devices: A study of efficiency and challenges Journal October, 2024
OLCF’s Advanced Computing Ecosystem (ACE): FY24 Efforts for the DOE Integrated Research Infrastructure (IRI) Program ORNL Report September, 2024
First-principles data for solid solution niobium-tantalum-vanadium alloys with body-centered-cubic structures Journal August, 2024
