Recently, we have shown how a colored-noise Langevin equation can be used in the context of molecular dynamics as a tool to obtain dynamical trajectories whose properties are tailored to display desired sampling features. In the present paper, after having reviewed some analytical results for the stochastic differential equations forming the basis of our approach, we describe in detail the implementation of the generalized Langevin equation thermostat and the fitting procedure used to obtain optimal parameters. We also discuss the simulation of nuclear quantum effects and demonstrate that by carefully choosing parameters one can successfully model strongly anharmonic solids such as neon. For the reader’s convenience, a library of thermostat parameters and some demonstrative code can be downloaded from an online repository.

Colored-Noise Thermostats à la Carte / Ceriotti, M.; Bussi, G.; Parrinello, M.. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - 6:4(2010), pp. 1170-1180. [10.1021/ct900563s]

Colored-Noise Thermostats à la Carte

Bussi, G.;
2010-01-01

Abstract

Recently, we have shown how a colored-noise Langevin equation can be used in the context of molecular dynamics as a tool to obtain dynamical trajectories whose properties are tailored to display desired sampling features. In the present paper, after having reviewed some analytical results for the stochastic differential equations forming the basis of our approach, we describe in detail the implementation of the generalized Langevin equation thermostat and the fitting procedure used to obtain optimal parameters. We also discuss the simulation of nuclear quantum effects and demonstrate that by carefully choosing parameters one can successfully model strongly anharmonic solids such as neon. For the reader’s convenience, a library of thermostat parameters and some demonstrative code can be downloaded from an online repository.
2010
6
4
1170
1180
https://arxiv.org/abs/1204.0822
Ceriotti, M.; Bussi, G.; Parrinello, M.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/13481
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