TY - JOUR
T1 - An isothermal-isobaric Langevin thermostat for simulating nanoparticles under pressure: Application to Au clusters
AU - Kohanoff, Jorge
AU - Caro, A.
AU - Finnis, M.W.
PY - 2005/9/5
Y1 - 2005/9/5
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=24944510724&partnerID=8YFLogxK
U2 - 10.1002/cphc.200400607
DO - 10.1002/cphc.200400607
M3 - Article
VL - 6
SP - 1848
EP - 1852
JO - Chemphyschem : a European journal of chemical physics and physical chemistry
JF - Chemphyschem : a European journal of chemical physics and physical chemistry
SN - 1439-4235
IS - 9
ER -