An isothermal-isobaric Langevin thermostat for simulating nanoparticles under pressure: Application to Au clusters

Jorge Kohanoff, A. Caro, M.W. Finnis

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

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 canoninical 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.
Original languageEnglish
Pages (from-to)1848-1852
Number of pages5
JournalChemPhysChem
Volume6
Issue number9
DOIs
Publication statusPublished - 05 Sep 2005

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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