Dynamical tuning of the chemical potential to achieve a target particle number in grand canonical Monte Carlo simulations.

Abstract

We present a method to facilitate Monte Carlo simulations in the grand canonical ensemble given a target mean particle number. The method imposes a fictitious dynamics on the chemical potential, to be run concurrently with the Monte Carlo sampling of the physical system. Corrections to the chemical potential are made according to time-averaged estimates of the mean and variance of the particle number, with the latter being proportional to thermodynamic compressibility. We perform a variety of tests, and in all cases find rapid convergence of the chemical potential-inexactness of the tuning algorithm contributes only a minor part of the total measurement error for realistic simulations.