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 intensity often makes it challenging to address potential finite-size effects. Here, we present a specialized graphics processing units (GPUs) implementation of PIMD methods, including ring-polymer molecular dynamics (RPMD) and thermostatted ring-polymer molecular dynamics (TRPMD), into the open-source Graphics Processing Units Molecular Dynamics (GPUMD) package, combined with highly accurate and efficient machine-learned neuroevolution potential (NEP) models.