Algorithms for non-Hamiltonian dynamics

Alessandro Sergi, Gregory S. Ezra

Abstract


Statistical averages in a variety of many-body problems can be efficiently calculated through deterministic dynamics. When thermodynamical constraints (such as constant-temperature and/or constant-pressure) must be enforced, energy-conserving non-Hamiltonian dynamics becomes the method of choice. Integration of the resulting associated equations of motion requires advanced algorithms. For a number of cases, we show in detailĀ  how to derive both time-reversible algorithms and time-reversible measure-preserving integration methods.

Keywords


Molecular Dynamics; Measure-preserving algorithms; non-Hamiltonian dynamics

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DOI: http://dx.doi.org/10.1478/C1C1002002