Nested Transition Path Sampling.
Accepted version
Peer-reviewed
Repository URI
Repository DOI
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
1079-7114
Volume Title
120
Publisher
American Physical Society (APS)