Hybrid Monte Carlo with non-uniform step size

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Hybrid Monte Carlo with non-uniform step size. / Holzgräfe, Christian; Bhattacherjee, Arnab; Irbäck, Anders.

I: Journal of Chemical Physics, Vol. 140, Nr. 4, 044105, 2014.

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Holzgräfe, Christian ; Bhattacherjee, Arnab ; Irbäck, Anders. / Hybrid Monte Carlo with non-uniform step size. I: Journal of Chemical Physics. 2014 ; Vol. 140, Nr. 4.

RIS

TY - JOUR

T1 - Hybrid Monte Carlo with non-uniform step size

AU - Holzgräfe, Christian

AU - Bhattacherjee, Arnab

AU - Irbäck, Anders

PY - 2014

Y1 - 2014

N2 - 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. (C) 2014 AIP Publishing LLC.

AB - 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. (C) 2014 AIP Publishing LLC.

U2 - 10.1063/1.4862687

DO - 10.1063/1.4862687

M3 - Article

VL - 140

JO - Journal of Chemical Physics

T2 - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 4

M1 - 044105

ER -