Nested Transition Path Sampling

Peter G. Bolhuis and Gábor Csányi
Phys. Rev. Lett. 120, 250601 – Published 20 June 2018
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Abstract

We introduce a novel transition path (TPS) sampling scheme employing nested sampling. Analogous to how nested sampling explores the entire configurational phase space for atomistic systems, nested TPS samples the entire available trajectory space in one simulation. Thermodynamic and path observables can be constructed a posteriori for all temperatures simultaneously. We exploit this to compute the rate of rare processes at arbitrarily low temperature through the coupling to easily accessible rates at high temperature. We illustrate the method on several model systems.

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  • Received 10 October 2017

DOI:https://doi.org/10.1103/PhysRevLett.120.250601

© 2018 American Physical Society

Physics Subject Headings (PhySH)

Statistical Physics & ThermodynamicsGeneral PhysicsCondensed Matter, Materials & Applied PhysicsInterdisciplinary PhysicsPhysics of Living SystemsPolymers & Soft Matter

Authors & Affiliations

Peter G. Bolhuis1 and Gábor Csányi2

  • 1Van ’t Hoff Institute for Molecular Sciences, Universiteit van Amsterdam, Science Park 904, Amsterdam 1098 XH, The Netherlands
  • 2Engineering Laboratory, University of Cambridge, Trumpington Street, Cambridge CB2 1PZ, United Kingdom

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Issue

Vol. 120, Iss. 25 — 22 June 2018

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