About this Physics and Astronomy article
Efficient Stochastic Thermostatting of Path Integral Molecular Dynamics by Michele Ceriotti; Michele Parrinello; Thomas E. Markland; David E. Manolopoulos is a Physics and Astronomy article available to read on EtoBox.
The path integral molecular dynamics (PIMD) method provides a convenient way to compute the quantum mechanical structural and thermodynamic properties of condensed phase systems at the expense of introducing an additional set of high frequency normal modes on top of the physical vibrations of the system. Efficiently sampling such a wide range of frequencies provides a considerable thermostatting challenge. Here we introduce a simple stochastic path integral Langevin equation (PILE) thermostat which exploits an analytic knowledge of the free path integral normal mode frequencies. We also apply a recently developed colored noise thermostat based on a generalized Langevin equation (GLE), which automatically achieves a similar, frequency-optimized sampling. The sampling efficiencies of these thermostats are compared with that of the more conventional Nosé–Hoover chain (NHC) thermostat for a number of physically relevant properties of the liquid water and hydrogen-in-palladium systems. In nearly every case, the new PILE thermostat is found to perform just as well as the NHC thermostat while allowing for a computationally more efficient implementation. The GLE thermostat also proves to b
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- Author
- Michele Ceriotti; Michele Parrinello; Thomas E. Markland; David E. Manolopoulos
- Publisher
- American Institute of Physics; AIP Publishing (ISSN 0021-9606)
- Published
- 2010
- Language
- EN
- Field
- Physics and Astronomy (Physical Sciences)