Multi-level Monte Carlo methods in chemical applications with Lennard-Jones potentials and other landscapes with isolated singularities Journal April, 2025
Rigorous computation of short-range order unifies its controversial effects in complex concentrated alloys Journal March, 2025
Benchmarking third-order cluster perturbation theory for electronically excited states Journal March, 2025
Scalable training of trustworthy and energy-efficient predictive graph foundation models for atomistic materials modeling: a case study with HydraGNN Journal March, 2025
Combined molecular and spin dynamics simulation of BCC iron with vacancy defects Journal February, 2025
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 energies Journal January, 2025
IRI Technology Landscape -- A survey of re-usable components and methodologies ORNL Report December, 2024
