Hyperdynamics made simple: Accelerated molecular dynamics with the Bond-Boost method

• A review of calculating rates of rare events with transition-state theory.
• An introduction to hyperdynamics methods, with examples.
• A new approach for handling the low-barrier problem.

Hyperdynamics methods have significant potential for accelerating simulations of dynamical evolution in solids and solid-like materials, which is mediated by rare events. In this paper, we illustrate the main concepts associated with understanding hyperdynamics through a series of one-dimensional examples. These examples, which are mostly based on the Bond-Boost method, indicate the rigor of hyperdyamics methods and their potential to resolve key bottle-necks in simulating long-time evolution of materials. A significant advantage of hyperdynamics methods is their capability to resolve the small-barrier problem, which is ubiquitous in materials simulation. We present a simple boost potential with benefits for solving the small-barrier problem and discuss future challenges in hyperdynamics simulations.

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