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

Kristen A. Fichthorn; Shafat Mubin

doi:10.1016/j.commatsci.2014.12.008

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

Kristen A. Fichthorn, Shafat Mubin

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15 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 language	English (US)
Pages (from-to)	104-110
Number of pages	7
Journal	Computational Materials Science
Volume	100
Issue number	PB
DOIs	https://doi.org/10.1016/j.commatsci.2014.12.008
State	Published - 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

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10.1016/j.commatsci.2014.12.008

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title = "Hyperdynamics made simple: Accelerated molecular dynamics with the Bond-Boost method",

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.",

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

Abstract

All Science Journal Classification (ASJC) codes

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