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Title: Extended temperature-accelerated dynamics: Enabling long-time full-scale modeling of large rare-event systems

A new method, the Extended Temperature-Accelerated Dynamics (XTAD), is introduced for modeling long-timescale evolution of large rare-event systems. The method is based on the Temperature-Accelerated Dynamics approach [M. Sørensen and A. Voter, J. Chem. Phys. 112, 9599 (2000)], but uses full-scale parallel molecular dynamics simulations to probe a potential energy surface of an entire system, combined with the adaptive on-the-fly system decomposition for analyzing the energetics of rare events. The method removes limitations on a feasible system size and enables to handle simultaneous diffusion events, including both large-scale concerted and local transitions. Due to the intrinsically parallel algorithm, XTAD not only allows studies of various diffusion mechanisms in solid state physics, but also opens the avenue for atomistic simulations of a range of technologically relevant processes in material science, such as thin film growth on nano- and microstructured surfaces.
Authors:
 [1] ;  [2] ;  [3]
  1. Chemistry Department, Lomonosov Moscow State University, 119991 Moscow, Russia and Interdisciplinary Nanoscience Center (iNANO), Aarhus University, 8000 Aarhus (Denmark)
  2. Skolkovo Institute of Science and Technology, 143025 Skolkovo (Russian Federation)
  3. Intel Corporation, Santa Clara, California 95054-1549 (United States)
Publication Date:
OSTI Identifier:
22419855
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 9; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DECOMPOSITION; DIFFUSION; MICROSTRUCTURE; MOLECULAR DYNAMICS METHOD; POTENTIAL ENERGY; SIMULATION; SOLID STATE PHYSICS; THIN FILMS