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An Isothermal–Isobaric Langevin Thermostat for Simulating Nanoparticles under Pressure: Application to Au Clusters
Author(s) -
Kohanoff Jorge,
Caro Alfredo,
Finnis Michael W.
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200400607
Subject(s) - thermostat , brownian dynamics , isobaric process , brownian motion , langevin dynamics , cluster (spacecraft) , compressibility , langevin equation , statistical physics , particle (ecology) , physics , classical mechanics , thermodynamics , mechanics , materials science , quantum mechanics , computer science , oceanography , programming language , geology
We present a method for simulating clusters or molecules subjected to an external pressure, which is exerted by a pressure‐transmitting medium. It is based on the canonical Langevin thermostat, but extended in such a way that the Brownian forces are allowed to operate only from the region exterior to the cluster. We show that the frictional force of the Langevin thermostat is linked to the pressure of the reservoir in a unique way, and that this property manifests itself when the particle it acts upon is not pointlike but has finite dimensions. By choosing appropriately the strength of the random forces and the friction coefficient, both temperature and pressure can be controlled independently. We illustrate the capabilities of this new method by calculating the compressibility of small gold clusters under pressure.