The modern temperature-accelerated dynamics approach

Journal Article · Wed Jun 01 00:00:00 EDT 2016 · Annual Review of Chemical and Biomolecular Engineering

DOI:https://doi.org/10.1146/annurev-chembioeng-080615-033608· OSTI ID:1329594

Zamora, Richard J. ^[1]; Uberuaga, Blas P. ^[1]; Perez, Danny ^[1]; Voter, Arthur F. ^[1]

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1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

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. Here, we review the ongoing evolution of the modern TAD method and introduce the latest development: speculatively parallel TAD.

• Research Organization: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
• Sponsoring Organization: USDOE
• Grant/Contract Number: AC52-06NA25396
• OSTI ID: 1329594
• Report Number(s): LA-UR-15-27574
• Journal Information: Annual Review of Chemical and Biomolecular Engineering, Vol. 7, Issue 1; ISSN 1947-5438
• Publisher: Annual Reviews
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
material science
accelerated molecular dynamics
temperature-accelerated dynamics
molecular dynamics
infrequent events
rare events