Comparing parallel- and simulated-tempering-enhanced sampling algorithms at phase-transition regimes.
Comparing parallel- and simulated-tempering-enhanced sampling algorithms at phase-transition regimes.
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比较相变状态下的并行和模拟回火增强采样算法。
DOI：
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发表时间：
2010
期刊：
影响因子：
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通讯作者：
M. da Luz
中科院分区：
文献类型：
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作者：
C. E. Fiore;M. da Luz
当遍历模拟可能难以实现时，通常使用两种重要的增强采样算法，模拟（ST）和并行（PT）回火，例如，这是由于由大的自由能势垒分隔的相空间。对于一阶相变系统也是如此，这种情况在文献中还没有充分探讨。在这篇文章中，我们做了一个比较研究之间的PT和ST的伊辛（晶格气体的流体语言）和Blume-Emery-Griffiths（晶格气体与空缺）模型在相变制度。我们表明，虽然这两种方法是等价的，在足够长的模拟的限制，PT是更有利的ST相对于所有的分析进行：收敛向平稳性;频率的隧道相位之间的共存;和衰减的时间位移的相关函数的热力学量。定性参数，为什么人们可能会期望更好的结果，从PT比ST附近的相变条件。
Two important enhanced sampling algorithms, simulated (ST) and parallel (PT) tempering, are commonly used when ergodic simulations may be hard to achieve, e.g., due to a phase space separated by large free-energy barriers. This is so for systems around first-order phase transitions, a case still not fully explored with such approaches in the literature. In this contribution we make a comparative study between the PT and ST for the Ising (a lattice gas in the fluid language) and the Blume-Emery-Griffiths (a lattice gas with vacancies) models at phase-transition regimes. We show that although the two methods are equivalent in the limit of sufficiently long simulations, the PT is more advantageous than the ST with respect to all the analysis performed: convergence toward the stationarity; frequency of tunneling between phases at the coexistence; and decay of time-displaced correlation functions of thermodynamic quantities. Qualitative arguments for why one may expect better results from the PT than the ST near phase-transitions conditions are also presented.