A suite of scalable atomistic simulation programs has been developed for materials research based on space-time multiresolution algorithms. Design and analysis of parallel algorit...
Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta, ...
We present a de novo hierarchical simulation framework for first-principles based predictive simulations of materials and their validation on high-end parallel supercomputers and ...
Aiichiro Nakano, Rajiv K. Kalia, Ken-ichi Nomura, ...
A metascalable (or “design once, scale on new architectures”) parallel computing framework has been developed for large spatiotemporal-scale atomistic simulations of materials...
Ken-ichi Nomura, Richard Seymour, Weiqiang Wang, H...
— Molecular Dynamics (MD) is an important atomistic simulation technique, with widespread use in computational chemistry, biology, and materials. An important limitation of MD is...