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• W2330593434 abstract "We present a method called SISYPHUS (stochastic iterations to strengthen yield of path hopping over upper states) for extending accessible time scales in atomistic simulations. The method proceeds by separating phase space into basins and transition regions between the basins based on a general collective variable (CV) criterion. The transition regions are treated via traditional molecular dynamics (MD) while Monte Carlo (MC) methods are used to (i) estimate the expected time spent in each basin and (ii) thermalize the system between two MD episodes. In particular, an efficient adiabatic switching based scheme is used to estimate the time spent inside the basins. The method offers various advantages over existing approaches in terms of (i) providing an accurate real time scale, (ii) avoiding reliance on harmonic transition state theory, and (iii) avoiding the need to enumerate all possible transition events. Applications of SISYPHUS to low-temperature vacancy diffusion in bcc Ta and adatom island ripening in fcc Al are presented. A CV appropriate for such condensed phases, especially for transitions involving collective motions of several atoms, is also introduced." @default.
• W2330593434 created "2016-06-24" @default.
• W2330593434 creator A5070740163 @default.
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• W2330593434 date "2013-03-18" @default.
• W2330593434 modified "2023-10-05" @default.
• W2330593434 title "Accelerated molecular dynamics through stochastic iterations and collective variable based basin identification" @default.
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• W2330593434 doi "https://doi.org/10.1103/physrevb.87.094304" @default.
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