Hybrid Monte Carlo with non-uniform step size

作者：Holzgrafe Christian^*; Bhattacherjee Arnab; Irback Anders

来源：Journal of Chemical Physics, 2014, 140(4): 044105.

DOI：10.1063/1.4862687

The Hybrid Monte Carlo method offers a rigorous and potentially efficient approach to the simulation of dense systems, by combining numerical integration of Newton's equations of motion with a Metropolis accept-or-reject step. The Metropolis step corrects for sampling errors caused by the discretization of the equations of motion. The integration is usually performed using a uniform step size. Here, we present simulations of the Lennard-Jones system showing that the use of smaller time steps in the tails of each integration trajectory can reduce errors in energy. The acceptance rate is 10-15 percentage points higher in these runs, compared to simulations with the same trajectory length and the same number of integration steps but a uniform step size. We observe similar effects for the harmonic oscillator and a coarse-grained peptide model, indicating generality of the approach.

• 出版日期2014-1-28