Extending the Time Scale in Atomistic Simulation of Materials Annual Re-views in Materials Research

By Arthur F. Voter, F. Montalenti, T. Germann. 2002

632 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Computational Mechanics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/9ef8c706e6e101037511153d70115ca02f4cc854

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In Atomic and Molecular Physics, and Optics

In Computational Mechanics

In Materials Chemistry

Citations in the corpus

AB Initio Atomistic Thermodynamics and Statistical Mechanics of Surface Properties and Functions (2004, methodology): “Longer times may e.g. be reached by so-called accelerated MD techniques (Voter, Montalenti, and Germann, 2002), but for the desired description of a truly mesoscopic scale system which treats the statistical interplay of a large number of elementary processes over some seconds or longer, a match or…”
Recent advances in single-asperity nanotribology (2008, methodology): “The parallel replica method discussed above is another route for overcoming this difficulty and it is applicable for systems where only rare events need be considered [97].”
An introduction to computational nanomechanics and materials (2004, background): “One of the efforts ongoing to relieve this restriction is the work by Voter and co-workers [156–158] on the so-called hyper molecular dynamics approach.”
Bridging Scale Methods for Nanomechanics and Materials (2006, neutral): “[24].”
Atomistic aspects of fracture (2015, background): “…processes In the last years, numerous approaches have been developed to identify minimal potential energy and free energy pathways between states as well as to extend the time scale of atomistic simulations, allowing the direct modelling of thermally activated processes (Voter et al. 2002).”
An overview of spatial microscopic and accelerated kinetic Monte Carlo methods (2007, background): “In addition,acceleratedMDmethods,suchasthetemperatureaccelerateddynamics,hyperdynamics, and on-the-fly KMC [69, 118 ,119] are also useful for accessing long time scale processes.”
Recent developments in the molecular modeling of diffusion in nanoporous materials (2007, background): “This is a general problem, not specific to nanoporous materials, and developing new methods to overcome this time scale problem is an active area of research [ 153 ].”
Diffusion Maps, Reduction Coordinates, and Low Dimensional Representation of Stochastic Systems (2008, methodology): “In addition, given further knowledge about the system, such as a good dividing surface between reactant and product regions, several algorithms for the efficient computation of the transition rates have been developed [44, 37, 53].”