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Nested Transition Path Sampling.

Accepted version
Peer-reviewed

Type

Article

Change log

Authors

Bolhuis, Peter G 
Csányi, Gábor 

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.

Description

Keywords

0801 Artificial Intelligence and Image Processing

Journal Title

Phys Rev Lett

Conference Name

Journal ISSN

0031-9007
1079-7114

Volume Title

120

Publisher

American Physical Society (APS)