Molecular dynamics (MD) simulations offer a robust framework for predicting diffusion coefficients by bridging microscopic particle motion with macroscopic transport properties. At the heart of these ...

Machine learning is rapidly transforming molecular dynamics simulations by enabling the construction of highly accurate interatomic potentials derived from high‐level quantum calculations. This ...

Sandia National Laboratories announced today a new speed record in molecular dynamics simulation. A collaborative research team ran simulations using the Cerebras Wafer Scale Engine (WSE) processor ...

Computer scientists at the University of California San Diego have developed a method for generating highly realistic computer-generated images of fluid dynamics in elements such as smoke. This ...