|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Methods for Spatio-temporal Scale-bridging: from Atomistics to Mesoscale
||Accelerating Ring-Polymer Molecular Dynamics Simulation: A Parallel-Replica Dynamics Approach
||Chun-Yaung Lu, Danny Perez, Arthur Voter
|On-Site Speaker (Planned)
While solving the full time-dependent Schrodinger equation is usually limited to small systems, there are several approximate methods that have been developed for dealing with complex, many-body systems. Among them, the ring-polymer molecular dynamics (RPMD) method is a popular semi-classical approach to include quantum nuclear effect in a classical MD simulation. A long-standing problem is that conventional MD is limited to relatively short simulation timescales. Accelerated molecular dynamics (AMD) methods address this challenge by concentrating on the sequence of transitions and shortening the inter-transition intervals. While very powerful, RPMD suffers from an even more severe timescale problem as trajectories are generated on multiple replica of the system. In the present work, RPMD was coupled with Parallel Replica Dynamics method to accelerate the simulation of systems containing light atoms at low-temperatures. An example system of the diffusion of helium atom in bulk metal and metal alloy will be discussed.
||Planned: A print-only volume