Symplectic algorithm for constant-pressure molecular dynamics using a Nose-Poincare thermostat
Abstract
We present a new algorithm for isothermal-isobaric molecular-dynamics simulation. The method uses an extended Hamiltonian with an Andersen piston combined with the Nos'e-Poincar'e thermostat, recently developed by Bond, Leimkuhler and Laird [J. Comp. Phys., 151, (1999)]. This Nos'e-Poincar'e-Andersen (NPA) formulation has advantages over the Nos'e-Hoover-Andersen approach in that the NPA is Hamiltonian and can take advantage of symplectic integration schemes, which lead to enhanced stability for long-time simulations. The equations of motion are integrated using a Generalized Leapfrog Algorithm and the method is easy to implement, symplectic, explicit and time reversible. To demonstrate the stability of the method we show results for test simulations using a model for aluminum.
Cite
@article{arxiv.physics/9903009,
title = {Symplectic algorithm for constant-pressure molecular dynamics using a Nose-Poincare thermostat},
author = {Jess B. Sturgeon and Brian B. Laird},
journal= {arXiv preprint arXiv:physics/9903009},
year = {2009}
}
Comments
7 pages