The Nosé–Poincaré Method for Constant Te
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Stephen D Bond; Benedict J Leimkuhler; Brian B Laird
📂
Article
📅
1999
🏛
Elsevier Science
🌐
English
⚖ 154 KB
We present a new extended phase space method for constant temperature (canonical ensemble) molecular dynamics. Our starting point is the Hamiltonian introduced by Nosé to generate trajectories corresponding to configurations in the canonical ensemble. Using a Poincaré time-transformation, we constru