Isothermal-isobaric molecular dynamics using stochastic velocity rescaling

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dc.creatorBussi, Giovanni
dc.creatorZykova-Timan, Tatyana
dc.creatorParrinello, Michele
dc.date2009-01-07
dc.date.accessioned2026-07-07T12:50:12Z
dc.date.available2026-07-07T12:50:12Z
dc.descriptionThe authors present a new molecular dynamics algorithm for sampling the isothermal-isobaric ensemble. In this approach the velocities of all particles and volume degrees of freedom are rescaled by a properly chosen random factor. The technical aspects concerning the derivation of the integration scheme and the conservation laws are discussed in detail. The efficiency of the barostat is examined in Lennard-Jones solid and liquid near the triple point and compared with the deterministic Nosé-Hoover and the stochastic Langevin methods. In particular, the dependence of the sampling efficiency on the choice of the thermostat and barostat relaxation times is systematically analyzed.
dc.descriptionAccepted for publication on Journal of Chemical Physics
dc.identifierhttps://arxiv.org/abs/0901.0779
dc.identifierhttp://arxiv.org/abs/0901.0779
dc.identifierG. Bussi, T. Zykova-Timan and M. Parrinello, J. Chem. Phys. 130, 074101 (2009)
dc.identifierdoi:10.1063/1.3073889
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/222615
dc.subjectStatistical Mechanics
dc.subjectChemical Physics
dc.subjectComputational Physics
dc.titleIsothermal-isobaric molecular dynamics using stochastic velocity rescaling
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