对于远程系统的马尔科夫链采样,不评估能量
Gabriele Tartero1, Werner Krauth1,2,3
1Laboratoire de Physique de l'École Normale Supérieure, ENS, Université PSL, CNRS, Sorbonne Université, Université Paris Cité, Paris, France.
The Journal of chemical physics
|September 4, 2024
概括
新的细胞否决算法允许对粒子系统进行高效的,本地采样波兹曼分布. 这种方法避免了近似和推断,即使对于远程交互,随着系统大小的增加,计算成本是恒定的.
科学领域:
- 计算物理学的计算物理.
- 统计力学就是统计力学.
- 分子动力学分子动力学
背景情况:
- 模拟远程相互作用粒子系统的传统方法通常需要切断或复杂算法 (例如粒子网Ewald,快速多极方法) 等近似值.
- 这些方法需要推断,并且可能是计算密集的,特别是对于像生物分子模拟中的大型系统.
研究的目的:
- 介绍和详细介绍一类细胞否决算法,用于本地采样博尔兹曼分布.
- 为了证明这些算法可以有效地处理长距离交互,而无需近似或切断.
主要方法:
- 在马尔科夫链蒙特卡罗内对原生博尔兹曼分布采样的过去尝试的审查.
- 详细讨论和说明细胞否决算法,包括伪代码.
- 根据系统大小进行计算成本扩展的分析.
主要成果:
- 细胞否决算法允许在没有近似,推算或切断的情况下对博尔兹曼分布进行本地采样.
- 每次移动的计算力保持不变,无论系统大小如何,即使是慢慢衰变的相互作用,如库伦比力.
- 提供了经过处理的示例和伪代码,以及在开源存储库中附带的Python脚本.
结论:
- 细胞否决算法为模拟粒子系统,特别是具有远程相互作用的粒子系统提供了重大进步.
- 这些算法为传统方法提供了计算效率高,准确的替代方案,具有可扩展的性能.
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