Hierarchical parallelization of divide‐and‐conquer density functional tight‐binding molecular dynamics and metadynamics simulations

Massively parallel divide‐and‐conquer density functional tight‐binding (DC‐DFTB) molecular dynamics and metadynamics simulations are efficient approaches for describing various chemical reactions and dynamic processes of large complex systems via quantum mechanics. In this study, DC‐DFTB simulations were combined with multi‐replica techniques. Specifically, multiple walkers metadynamics, replica exchange molecular dynamics, and parallel...