We show that a recently introduced stochastic thermostat [J. Chem. Phys. 126 (2007) 014101] can be considered as a global version of the Langevin thermostat. We compare the global scheme and the local one (Langevin) from a formal point of view and through practical calculations on a model Lennard-Jones liquid. At variance with the local scheme, the global thermostat preserves the dynamical properties for a wide range of coupling parameters, and allows for a faster sampling of the phase-space.
Stochastic thermostats: comparison of local and global schemes / Bussi, G.; Parrinello, M.. - In: COMPUTER PHYSICS COMMUNICATIONS. - ISSN 0010-4655. - 179:1-3(2008), pp. 26-29. [10.1016/j.cpc.2008.01.006]
Stochastic thermostats: comparison of local and global schemes
Bussi, G.;
2008-01-01
Abstract
We show that a recently introduced stochastic thermostat [J. Chem. Phys. 126 (2007) 014101] can be considered as a global version of the Langevin thermostat. We compare the global scheme and the local one (Langevin) from a formal point of view and through practical calculations on a model Lennard-Jones liquid. At variance with the local scheme, the global thermostat preserves the dynamical properties for a wide range of coupling parameters, and allows for a faster sampling of the phase-space.| File | Dimensione | Formato | |
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