Colored-Noise Thermostats à la Carte
By Michele Ceriotti, Giovanni Bussi, Michele Parrinello. 2010
261 citations recorded by the source corpus.
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 readers convenience, a library of thermostat parameters and some demonstrative code can be downloaded from an online repository. © 2010 American Chemical Society.
Subfields: Atomic and Molecular Physics, and Optics, Physical and Theoretical Chemistry, Statistical and Nonlinear Physics
View Paper: https://www.semanticscholar.org/paper/d1aa140cf912becea1a94e00901a083db78c0636
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In Atomic and Molecular Physics, and Optics
In Physical and Theoretical Chemistry
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Citations in the corpus
- i-PI: A Python interface for ab initio path integral molecular dynamics simulations (2014, methodology): “…and path integral Langevin equation thermostats [18]; • various generalized Langevin equation (GLE) thermostats, including the optimal sampling [23, 24], quantum [14], and δ [25] thermostats, the parameters for which can be downloaded from an on-line repository [26]; • mixed path…”