Kinetic energy conserving integrators for Gaussian thermostatted SLLOD
Description
A new integration scheme is developed for nonequilibrium molecular dynamics simulations where the temperature is constrained by a Gaussian thermostat. The utility of the scheme is demonstrated by its application to the SLLOD algorithm which is the standard nonequilibrium molecular dynamics algorithm for studying shear flow. Unlike conventional integrators, the new integrators are constructed using operator-splitting techniques to ensure stability and that little or no drift in the kinetic...[Show more]
dc.contributor.author | Zhang, Fei | |
---|---|---|
dc.contributor.author | Evans, Denis | |
dc.date.accessioned | 2015-12-13T23:35:18Z | |
dc.identifier.issn | 0021-9606 | |
dc.identifier.uri | http://hdl.handle.net/1885/93854 | |
dc.description.abstract | A new integration scheme is developed for nonequilibrium molecular dynamics simulations where the temperature is constrained by a Gaussian thermostat. The utility of the scheme is demonstrated by its application to the SLLOD algorithm which is the standard nonequilibrium molecular dynamics algorithm for studying shear flow. Unlike conventional integrators, the new integrators are constructed using operator-splitting techniques to ensure stability and that little or no drift in the kinetic energy occurs. Moreover, they require minimum computer memory and are straightforward to program. Numerical experiments show that the efficiency and stability of the new integrators compare favorably with conventional integrators such as the Runge-Kutta and Gear predictor-corrector methods. | |
dc.publisher | American Institute of Physics (AIP) | |
dc.source | Journal of Chemical Physics | |
dc.title | Kinetic energy conserving integrators for Gaussian thermostatted SLLOD | |
dc.type | Journal article | |
local.description.notes | Imported from ARIES | |
local.description.refereed | Yes | |
local.identifier.citationvolume | 111 | |
dc.date.issued | 1999 | |
local.identifier.absfor | 030704 - Statistical Mechanics in Chemistry | |
local.identifier.ariespublication | MigratedxPub25276 | |
local.type.status | Published Version | |
local.contributor.affiliation | Zhang, Fei, University of New South Wales, ADFA | |
local.contributor.affiliation | Evans, Denis, College of Physical and Mathematical Sciences, ANU | |
local.description.embargo | 2037-12-31 | |
local.bibliographicCitation.startpage | 18 | |
local.bibliographicCitation.lastpage | 26 | |
dc.date.updated | 2015-12-12T09:39:26Z | |
local.identifier.scopusID | 2-s2.0-0000132952 | |
Collections | ANU Research Publications |
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