Journal
JOURNAL OF STATISTICAL PHYSICS
Volume 135, Issue 2, Pages 261-277Publisher
SPRINGER
DOI: 10.1007/s10955-009-9734-0
Keywords
Ergodicity; Hypoellipticity; Temperature control; Molecular dynamics; Nose-Hoover thermostat
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Funding
- UK Engineering and Physical Sciences Research Council
- Maxwell Institute
- EPSRC [EP/F03685X/1]
- Engineering and Physical Sciences Research Council [EP/F03685X/1] Funding Source: researchfish
- EPSRC [EP/F03685X/1] Funding Source: UKRI
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We discuss a dynamical technique for sampling the canonical measure in molecular dynamics. We present a method that generalizes a recently proposed scheme (Samoletov et al., J. Stat. Phys. 128:1321-1336, 2007), and which controls temperature by use of a device similar to that of Nos, dynamics, but adds random noise to improve ergodicity. In contrast to Langevin dynamics, where noise is added directly to each physical degree of freedom, the new scheme relies on an indirect coupling to a single Brownian particle. For a model with harmonic potentials, we show under a mild non-resonance assumption that we can recover the canonical distribution. In spite of its stochastic nature, experiments suggest that it introduces a relatively weak perturbative effect on the physical dynamics, as measured by perturbation of temporal autocorrelation functions. The kinetic energy is well controlled even in the early stages of a simulation.
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