Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials Path-integral molecular dynamics (PIMD) simulations are crucial for accurately capturing nuclear quantum effects in materials. However, their computational inte

Our GPU-accelerated NEP-PIMD approach offers an accessible, accurate, and scalable way to capture nuclear quantum effects in diverse materials. 🚀 Now published in J. Chem. Phys. 162, 064109 (2025) doi.org/10.1063/5.02... #NEP #GPUMD #PIMD #RPMD #TRPMD #MachineLearning #AI