Efficient implementation of the Barnes-Hut octree algorithm for Monte Carlo simulations of charged systems

DOI10.1007/S11425-014-4783-5zbMATH Open1321.78006arXiv1305.1825OpenAlexW3100051489MaRDI QIDQ477104FDOQ477104

Authors: Zecheng Gan, Zhenli Xu 

Publication date: 2 December 2014

Published in: Science China. Mathematics (Search for Journal in Brave)

Abstract: Computer simulation with Monte Carlo is an important tool to investigate the function and equilibrium properties of many systems with biological and soft matter materials solvable in solvents. The appropriate treatment of long-range electrostatic interaction is essential for these charged systems, but remains a challenging problem for large-scale simulations. We have developed an efficient Barnes-Hut treecode algorithm for electrostatic evaluation in Monte Carlo simulations of Coulomb many-body systems. The algorithm is based on a divide-and-conquer strategy and fast update of the octree data structure in each trial move through a local adjustment procedure. We test the accuracy of the tree algorithm, and use it to perform computer simulations of electric double layer near a spherical interface. It has been shown that the computational cost of the Monte Carlo method with treecode acceleration scales as $logN$ in each move. For a typical system with ten thousand particles, by using the new algorithm, the speed has been improved by two orders of magnitude from the direct summation.

Full work available at URL: https://arxiv.org/abs/1305.1825

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zbMATH Keywords

Monte Carloelectrostaticsfast algorithmsoctreecolloidal interfaces

Mathematics Subject Classification ID

Monte Carlo methods (65C05) Graph algorithms (graph-theoretic aspects) (05C85) Electro- and magnetostatics (78A30) Many-body theory; quantum Hall effect (81V70) Monte Carlo methods applied to problems in optics and electromagnetic theory (78M31)

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Cited In (5)

• Fast updating multipole coulombic potential calculation
• Effective computer simulation of strongly coupled Coulomb fluids
• Comparison of efficient techniques for the simulation of dielectric objects in electrolytes
• A new algorithm for electrostatic interactions in Monte Carlo simulations of charged particles
• A GPU-based large-scale Monte Carlo simulation method for systems with long-range interactions

Uses Software

• TABI
• tabipb

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