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Improved local lattice Monte Carlo simulation for charged systems

Jiang, Jian and Wang, Zhen-Gang (2018) Improved local lattice Monte Carlo simulation for charged systems. Journal of Chemical Physics, 148 (11). Art. No. 114105. ISSN 0021-9606.

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Maggs and Rossetto [Phys. Rev. Lett. 88, 196402 (2002)] proposed a local lattice Monte Carlo algorithm for simulating charged systems based on Gauss’s law, which scales with the particle number N as O(N). This method includes two degrees of freedom: the configuration of the mobile charged particles and the electric field. In this work, we consider two important issues in the implementation of the method, the acceptance rate of configurational change (particle move) and the ergodicity in the phase space sampled by the electric field. We propose a simple method to improve the acceptance rate of particle moves based on the superposition principle for electric field. Furthermore, we introduce an additional updating step for the field, named “open-circuit update,” to ensure that the system is fully ergodic under periodic boundary conditions. We apply this improved local Monte Carlo simulation to an electrolyte solution confined between two low dielectric plates. The results show excellent agreement with previous theoretical work.

Item Type:Article
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Wang, Zhen-Gang0000-0002-3361-6114
Additional Information:© 2018 Published by AIP Publishing. Received 24 January 2018; accepted 27 February 2018; published online 16 March 2018. The Dow Chemical Company is acknowledged for funding and for permission to publish the results. We thank Pengfei Zhang, Anthony Maggs, Issei Nakamura, and Xiaozheng Duan for helpful discussions.
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Dow Chemical CompanyUNSPECIFIED
Issue or Number:11
Record Number:CaltechAUTHORS:20180327-084056793
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Official Citation:Improved local lattice Monte Carlo simulation for charged systems. Jian Jiang and Zhen-Gang Wang. The Journal of Chemical Physics 2018 148:11
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:85445
Deposited By: Tony Diaz
Deposited On:27 Mar 2018 18:33
Last Modified:03 Oct 2019 19:31

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