Molecular Dynamics, Methods and Applications 60 Years after Rahman

The potential of Molecular Dynamics was first demonstrated for continuous potentials in “Correlation in the motions of atoms in liquid Argon”, by A. Rahman (Phys. Rev. 136, A405-A411, 1964).

Significant advancements have transformed Molecular Dynamics from an engine evaluating the time evolution of simple systems pioneered by Rahman, to a fundamental tool that yields a mechanistic understanding of cutting-edge problems in both fundamental and applied science, as well as in engineering. Contemporary research utilizing Molecular Dynamics spans from innovative approaches for rare events to systems out of equilibrium, multiscale modeling, and quantum time-evolution. Accompanying these advancements are large-scale simulations employing increasingly sophisticated models for interatomic interactions, as well as the development and utilization of tailored algorithms on high-end computers. Furthermore, the growing synergies with machine learning are paving the way for cutting-edge applications with significant societal impact.

This special issue celebrates the 60th anniversary of Rahman’s seminal paper, inviting contributions on new methods and algorithms, as well as leading-edge applications that demonstrate the vitality of Molecular Dynamics and its widespread impact on modern research.