首页> 外文期刊>The Journal of Chemical Physics >Comparing different protocols of temperature selection in the parallel tempering method
【24h】

Comparing different protocols of temperature selection in the parallel tempering method

机译:在平行回火法中比较不同的温度选择方案

获取原文
获取原文并翻译 | 示例
           

摘要

Parallel tempering Monte Carlo simulations have been applied to a variety of systems presenting rugged free-energy landscapes. Despite this, its efficiency depends strongly on the temperature set. With this query in mind, we present a comparative study among different temperature selection schemes in three lattice-gas models. We focus our attention in the constant entropy method (CEM), proposed by Sabo In the CEM, the temperature is chosen by the fixed difference of entropy between adjacent replicas. We consider a method to determine the entropy which avoids numerical integrations of the specific heat and other thermodynamic quantities. Different analyses for first-and second-order phase transitions have been undertaken, revealing that the CEM may be an useful criterion for selecting the temperatures in the parallel tempering.
机译:并行回火蒙特卡罗模拟已应用于各种显示崎free自由能景观的系统。尽管如此,其效率在很大程度上取决于设定的温度。考虑到这个问题,我们提出了三种晶格气体模型中不同温度选择方案之间的比较研究。我们将注意力集中在Sabo提出的恒定熵方法(CEM)中。在CEM中,温度是由相邻副本之间的熵的固定差选择的。我们考虑一种确定熵的方法,该方法避免了比热和其他热力学量的数值积分。对一阶和二阶相变进行了不同的分析,揭示了CEM可能是在平行回火中选择温度的有用准则。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号