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.

Algorithms for non-Hamiltonian Dynamics

SERGI, ALESSANDRO;
2010-01-01

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.
2010
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11570/3106613
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