title: The Modern Temperature-Accelerated Dynamics Approach.
abstract: Accelerated molecular dynamics (AMD) is a class of MD-based methods used to simulate atomistic systems in which the metastable state-to-state evolution is slow compared with thermal vibrations. Temperature-accelerated dynamics (TAD) is a particularly efficient AMD procedure in which the predicted evolution is hastened by elevating the temperature of the system and then recovering the correct state-to-state dynamics at the temperature of interest. TAD has been used to study various materials applications, often revealing surprising behavior beyond the reach of direct MD. This success has inspired several algorithmic performance enhancements, as well as the analysis of its mathematical framework. Recently, these enhancements have leveraged parallel programming techniques to enhance both the spatial and temporal scaling of the traditional approach. We review the ongoing evolution of the modern TAD method and introduce the latest development: speculatively parallel TAD.
authors.affiliation: Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545; email: afv@lanl.gov.
authors.forename: Richard J
authors.initials: RJ
authors.lastname: Zamora
authors.affiliation: Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545.
authors.forename: Blas P
authors.initials: BP
authors.lastname: Uberuaga
authors.affiliation: Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545; email: afv@lanl.gov.
authors.forename: Danny
authors.initials: D
authors.lastname: Perez
authors.affiliation: Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545; email: afv@lanl.gov.
authors.forename: Arthur F
authors.initials: AF
authors.lastname: Voter
mesh_terms: D000465:Algorithms; D056004:Molecular Dynamics Simulation; D009010:Monte Carlo Method; D043942:Nanotubes / Q000737:chemistry; D013499:Surface Properties; D013696:Temperature; D013816:Thermodynamics
keywords: accelerated molecular dynamics; infrequent events; molecular dynamics; rare events; temperature-accelerated dynamics