Extended molecular dynamics: seamless temporal coarse-graining and transition between deterministic and probabilistic paradigms

DOI10.1016/J.EUROMECHSOL.2022.104858zbMATH Open1503.74007OpenAlexW4308323157MaRDI QIDQ2102687FDOQ2102687

Ignacio Romero, M. Ortiz

Publication date: 29 November 2022

Published in: European Journal of Mechanics. A. Solids (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.euromechsol.2022.104858

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zbMATH Keywords

molecular dynamicsatomistic mechanicsaverage system motionLiouville formalismtime-rescaled Hamilton equation

Mathematics Subject Classification ID

Molecular, statistical, and kinetic theories in solid mechanics (74A25) Continuum models (systems of particles, etc.) arising in equilibrium statistical mechanics (82B21) Stochastic and other probabilistic methods applied to problems in solid mechanics (74S60)

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Cited In (1)

• A Multiscale Perturbation Expansion Approach for Markov State Modeling of Nonstationary Molecular Dynamics

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