Canonical sampling through velocity-rescaling

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dc.creatorBussi, Giovanni
dc.creatorDonadio, Davide
dc.creatorParrinello, Michele
dc.date2008-03-28
dc.date.accessioned2026-07-07T09:29:08Z
dc.date.available2026-07-07T09:29:08Z
dc.descriptionWe present a new molecular dynamics algorithm for sampling the canonical distribution. In this approach the velocities of all the particles are rescaled by a properly chosen random factor. The algorithm is formally justified and it is shown that, in spite of its stochastic nature, a quantity can still be defined that remains constant during the evolution. In numerical applications this quantity can be used to measure the accuracy of the sampling. We illustrate the properties of this new method on Lennard-Jones and TIP4P water models in the solid and liquid phases. Its performance is excellent and largely independent on the thermostat parameter also with regard to the dynamic properties.
dc.identifierhttps://arxiv.org/abs/0803.4060
dc.identifierhttp://arxiv.org/abs/0803.4060
dc.identifierG. Bussi, D. Donadio and M. Parrinello, J. Chem. Phys. 126, 014101 (2007)
dc.identifierdoi:10.1063/1.2408420
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/157678
dc.subjectStatistical Mechanics
dc.subjectChemical Physics
dc.subjectComputational Physics
dc.titleCanonical sampling through velocity-rescaling
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