2 papers
cond-mat.mtrl-sci2026
Democratizing Atomistic Simulation Workflows for the AI Era with the Quantum Accelerator
Andrew S. Rosen, Naisargi Goyal, Brad Ayers +25
We present the Quantum Accelerator (QuAcc), an open-source workflow library for atomistic simulations with an emphasis on quantum-mechanical calculations. QuAcc provides predefined…
cond-mat.mtrl-sci2026
Fine-Tuning a Universal Machine-Learned Interatomic Potential for Oxygen Plasma Interactions with WS
Jaehong Kwon, Andrew S. Rosen, David B. Graves
Molecular dynamics simulation of plasma-surface interactions requires an interatomic potential that is simultaneously accurate, computationally efficient, and able to describe many…