• Categoría: Artículo
  • Título: Massive replica exchange Monte Carlo algorithm: a tool to access high pressure thermodynamics of hard systems
  • Autor (es): E. Basurto, C. Haro-Pérez, C. A. Vargas and G. Odriozola
  • Revista: Phys.Chem.Chem.Phys
  • Volumen: 20
  • Páginas: 27490
  • Formato: Enlace
  • Subido por: Catalina Ester

Massive replica exchange Monte Carlo algorithm: a tool to access high pressure thermodynamics of hard systems

E. Basurto, C. Haro-Pérez, C. A. Vargas and G. Odriozola

We have explored the idea of producing the equilibrium equation of state, i.e. the pressure as a function
of packing fraction, bP(j), of a confined system up to very high pressures to yield the configuration that
leads to the maximum packing fraction. For this purpose we have massively implemented the replica
exchange Monte Carlo algorithm in graphics processing units (GPUs), in such a way that each GPU core
handles a single simulation cell. This yields a very easy scheme to implement parallelization for a very
large amount of replicas (thousands), which densely sample configuration space. We have tested this
idea with a very well studied system, i.e. discs confined in a circular cavity, for a number of particles
N r 125. In all cases, our outcomes for configurations having maximum packing fractions are in perfect
agreement with those already reported and conjectured optimal in the literature, for which there is no
formal mathematical proof, strongly suggesting that they are indeed optimal configurations. Furthermore,
in most cases, we have obtained the same function bP(j), by compressing loose random configurations
and by decompressing copies of the configuration having the largest packing fraction. This reveals
numerically that the so obtained maximum packing configurations are the correct answer.