Algorithms for non-Hamiltonian dynamics

Authors

  • Alessandro Sergi UKZN, Pietermaritzburg
  • Gregory S. Ezra Cornell Uinversity

DOI:

https://doi.org/10.1478/C1C1002002

Keywords:

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

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 detail  how to derive both time-reversible algorithms and time-reversible measure-preserving integration methods.

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Published

2010-11-15

Issue

Vol. 88 No. 2 (2010)

Section

Lectures and Colloquia

License

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