Trajectory integration with potential energy discontinuities

DOI10.1016/J.JCP.2009.11.025MaRDI QIDQ2270058zbMATH OpenOpenAlexFDO

Authors Patricia Hurd, Teresa Cusati, Maurizio Persico

Publication date 12 March 2010

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.jcp.2009.11.025

zbMATH Keywords

molecular dynamicsdiscontinuous potentialsnuclear trajectories

Mathematics Subject Classification ID

Quantum equilibrium statistical mechanics (general) (82B10)

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Cites work

• Common molecular dynamics algorithms revisited: Accuracy and optimal time steps of Störmer-Leapfrog integrators

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