| 加速Monte Carlo分子模拟收敛的能量选择取样法 |
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| 引用本文： | 吴雄武,时钧. 加速Monte Carlo分子模拟收敛的能量选择取样法[J]. 陶瓷科学与艺术, 1992, 0(4) |
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| 作者姓名： | 吴雄武 时钧 |
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| 作者单位： | 南京化工学院化学工程系，南京化工学院化学工程系 |
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| 基金项目： | 中国石化总公司基础研究基金，江苏省教委青年教师基金 |
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| 摘 要： | 为提高Monte Carlo分子模拟的取样效率,加速模拟过程的收敛,本文提出了根据粒子能量进行取样的方法。通过对凝固点附近的L-J流体的模拟,将能量选择取样法与Metropolis取样法以及力偏倚取样法的收敛性和模拟结果作了比较,表明能量选择取样法的收敛速度显著高于Metropolis取样法,与力偏倚取样法相当,而计算量比力偏倚取样法小。
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| 关 键 词： | Monte Carlo分子模拟 取样 收敛 |
ENERGY-PREFERENTIAL SAMPLING METHOD TO ACCELERATE THE CONVERGENCE OF MONTE CARLO SIMULATIONS |
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| Wu Xiongwu Shi Jun. ENERGY-PREFERENTIAL SAMPLING METHOD TO ACCELERATE THE CONVERGENCE OF MONTE CARLO SIMULATIONS[J]. Ceramics Science & Art, 1992, 0(4) |
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| Authors: | Wu Xiongwu Shi Jun |
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| Affiliation: | Department of Chemical Engineering |
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| Abstract: | To accelerate the convergence of Monte Carlo simulations, a new sampling method, named energy preferential sampling method, is proposed. This method is used in the simulation of Lennard-Jones fluid near its melting point, and compared with Metropolis and force bias sampling methods. It is shown that energy-preferential sampling method, as well as the force bias one, is much more efficient than Metropolis sampling method. Since less computation is needed, the energy-preferential sampling method is superior to the force bias one. |
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| Keywords: | Monte Carlo molecular simulation sampling convergence. |
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