GSHMC: An efficient method for molecular simulation
- Fujitsu Laboratories of Europe Ltd. (FLE), Hayes Park Central, Hayes End Road, Hayes UB4 8FE (United Kingdom)
- Universitaet Potsdam, Institut fuer Mathematik, Am Neuen Palais 10, D-14469 Potsdam (Germany)
The hybrid Monte Carlo (HMC) method is a popular and rigorous method for sampling from a canonical ensemble. The HMC method is based on classical molecular dynamics simulations combined with a Metropolis acceptance criterion and a momentum resampling step. While the HMC method completely resamples the momentum after each Monte Carlo step, the generalized hybrid Monte Carlo (GHMC) method can be implemented with a partial momentum refreshment step. This property seems desirable for keeping some of the dynamic information throughout the sampling process similar to stochastic Langevin and Brownian dynamics simulations. It is, however, ultimate to the success of the GHMC method that the rejection rate in the molecular dynamics part is kept at a minimum. Otherwise an undesirable Zitterbewegung in the Monte Carlo samples is observed. In this paper, we describe a method to achieve very low rejection rates by using a modified energy, which is preserved to high-order along molecular dynamics trajectories. The modified energy is based on backward error results for symplectic time-stepping methods. The proposed generalized shadow hybrid Monte Carlo (GSHMC) method is applicable to NVT as well as NPT ensemble simulations.
- OSTI ID:
- 21159381
- Journal Information:
- Journal of Computational Physics, Vol. 227, Issue 10; Other Information: DOI: 10.1016/j.jcp.2008.01.023; PII: S0021-9991(08)00053-3; Copyright (c) 2008 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9991
- Country of Publication:
- United States
- Language:
- English
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