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

Kristen A. Fichthorn, Shafat Mubin

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)104-110
Number of pages7
JournalComputational Materials Science
Volume100
Issue numberPB
DOIs
StatePublished - Apr 1 2015

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Fingerprint Dive into the research topics of 'Hyperdynamics made simple: Accelerated molecular dynamics with the Bond-Boost method'. Together they form a unique fingerprint.

Cite this