Explicit reversible integrators for extended systems dynamics
- 1 April 1996
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 87 (5) , 1117-1157
- https://doi.org/10.1080/00268979650027054
Abstract
Explicit reversible integrators, suitable for use in large-scale computer simulations, are derived for extended systems generating the canonical and isothermal-isobaric ensembles. The new methods are compared with the standard implicit (iterative) integrators on some illustrative example problems. In addition, modification of the proposed algorithms for multiple time step integration is outlined.Keywords
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