Overcoming the timescale barrier in molecular dynamics: Transfer operators, variational principles and machine learning
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Publication:6047503
DOI10.1017/s0962492923000016OpenAlexW4376144230MaRDI QIDQ6047503
Carsten Hartmann, Stefan Klus, Christof Schütte
Publication date: 12 September 2023
Published in: Acta Numerica (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1017/s0962492923000016
Markov semigroups and applications to diffusion processes (47D07) Diffusion processes (60J60) Stochastic methods (Fokker-Planck, Langevin, etc.) applied to problems in time-dependent statistical mechanics (82C31) Time series analysis of dynamical systems (37M10) Transition functions, generators and resolvents (60J35) Computational methods for ergodic theory (approximation of invariant measures, computation of Lyapunov exponents, entropy, etc.) (37M25) Numerical analysis (65-XX) Computational molecular dynamics in statistical mechanics (82M37)
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