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dc.contributor.authorSturgeon, Jess B.
dc.contributor.authorLaird, Brian Bostian
dc.date.accessioned2014-12-17T16:37:28Z
dc.date.available2014-12-17T16:37:28Z
dc.date.issued2000-01-01
dc.identifier.citationSturgeon, Jess B.; Laird, Brian Bostian. (2000). "Symplectic algorithm for constant-pressure molecular dynamics using a Nosé–Poincaré thermostat." The Journal of Chemical Physics, 112(8):3474-3482. http://dx.doi.org/10.1063/1.480502.
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1808/16145
dc.descriptionThis is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/112/8/10.1063/1.480502.
dc.description.abstractWe present a new algorithm for isothermal–isobaric molecular-dynamics simulation. The method uses an extended Hamiltonian with an Andersen piston combined with the Nosé–Poincaré thermostat, recently developed by Bond, Leimkuhler, and Laird [J. Comp. Phys. 151, 114 (1999)]. This Nosé–Poincaré–Andersen (NPA) formulation has advantages over the Nosé-Hoover-Andersen approach in that the NPA is Hamiltonian and can take advantage of symplectic integration schemes, which lead to enhanced stability for long-time simulations. The equations of motion are integrated using a generalized leapfrog algorithm (GLA) and the method is easy to implement, symplectic, explicit, and time reversible. To demonstrate the superior stability of the method we show results for test simulations using a model for aluminum and compare it to a recently developed time-reversible algorithm for Nosé–Hoover–Anderson. In addition, an extension of the NPA to multiple time steps is outlined and a symplectic and time-reversible integration algorithm, based on the GLA, is given.
dc.publisherAmerican Institute of Physics
dc.titleSymplectic algorithm for constant-pressure molecular dynamics using a Nosé–Poincaré thermostat
dc.typeArticle
kusw.kuauthorSturgeon, Jess B.
kusw.kuauthorLaird, Brian Bostian
kusw.kudepartmentChemistry
dc.identifier.doi10.1063/1.480502
kusw.oaversionScholarly/refereed, publisher version
kusw.oapolicyThis item does not meet KU Open Access policy criteria.
dc.rights.accessrightsopenAccess


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