Nested Transition Path Sampling.

Authors
Bolhuis, Peter G 
Csányi, Gábor 

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Article
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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.

Publication Date
2018-06-22
Online Publication Date
2018-06-20
Acceptance Date
2018-05-08
Keywords
0801 Artificial Intelligence and Image Processing
Journal Title
Phys Rev Lett
Journal ISSN
0031-9007
1079-7114
Volume Title
120
Publisher
American Physical Society (APS)