On metastability and Markov state models for non-stationary molecular dynamics

Please always quote using this URN: urn:nbn:de:0297-zib-57869
  • We utilize the theory of coherent sets to build Markov state models for non- equilibrium molecular dynamical systems. Unlike for systems in equilibrium, “meta- stable” sets in the non-equilibrium case may move as time evolves. We formalize this concept by relying on the theory of coherent sets, based on this we derive finite-time non-stationary Markov state models, and illustrate the concept and its main differences to equilibrium Markov state modeling on simple, one-dimensional examples.

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Metadaten
Author:Peter Koltai, Giovanni Ciccotti, Schütte Christof
Document Type:ZIB-Report
Parent Title (English):The Journal of Chemical Physics
Volume:174103
Tag:Markov state model; coherent set,; metastability; non-equilibrium molecular dynamics
MSC-Classification:60-XX PROBABILITY THEORY AND STOCHASTIC PROCESSES (For additional applications, see 11Kxx, 62-XX, 90-XX, 91-XX, 92-XX, 93-XX, 94-XX) / 60Jxx Markov processes / 60J20 Applications of Markov chains and discrete-time Markov processes on general state spaces (social mobility, learning theory, industrial processes, etc.) [See also 90B30, 91D10, 91D35, 91E40]
60-XX PROBABILITY THEORY AND STOCHASTIC PROCESSES (For additional applications, see 11Kxx, 62-XX, 90-XX, 91-XX, 92-XX, 93-XX, 94-XX) / 60Jxx Markov processes / 60J35 Transition functions, generators and resolvents [See also 47D03, 47D07]
60-XX PROBABILITY THEORY AND STOCHASTIC PROCESSES (For additional applications, see 11Kxx, 62-XX, 90-XX, 91-XX, 92-XX, 93-XX, 94-XX) / 60Jxx Markov processes / 60J60 Diffusion processes [See also 58J65]
Date of first Publication:2016/03/16
Series (Serial Number):ZIB-Report (16-11)
ISSN:1438-0064
Published in:Appeared in: The Journal of Chemical Physics 145 (2016)
DOI:http://dx.doi.org/10.1063/1.4966157

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