The parallel replica dynamics method – Coming of age

摘要: Abstract Molecular dynamics (MD) – the numerical integration of atomistic equations motion is a workhorse computational materials science. Indeed, MD can in principle be used to obtain any thermodynamic or kinetic quantity, without introducing approximation assumptions beyond adequacy interaction potential. It therefore an extremely powerful and flexible tool study with spatio-temporal resolution. These enviable qualities however come at steep price, limiting system sizes simulation times that achieved practice. While size limitation efficiently addressed massively parallel implementations based on spatial decomposition strategies, allowing for trillions atoms, same approach usually cannot extend timescales much microseconds. In this article, we discuss alternative, parallel-in-time, strategy Parallel Replica Dynamics (ParRep) method aims addressing timescale systems evolve through rare state-to-state transitions. We review formal underpinnings method, including recent developments showing it provide arbitrarily accurate results definition states. When adequate states available, ParRep simulate trajectories speedup approaching number replicas used. demonstrate usefulness by presenting different examples simulations where access long was essential physical regime interest practical considerations must carry out these simulations. Sixteen years after its introduction, new understanding generality ever increasing availability processing, coming age.