Asban Shahaf, Rahav Saar
Faculty of Physics, Technion - Israel Institute of Technology, Haifa 32000, Israel.
Schulich Faculty of Chemistry, Technion - Israel Institute of Technology, Haifa 32000, Israel.
Phys Rev E. 2017 Aug;96(2-1):022155. doi: 10.1103/PhysRevE.96.022155. Epub 2017 Aug 29.
The Jarzynski equality is one of the most influential results in the field of nonequilibrium statistical mechanics. This celebrated equality allow the calculation of equilibrium free-energy differences from work distributions of nonequilibrium processes. In practice, such calculations often suffer from poor convergence due to the need to sample rare events. Here we examine if the inclusion of measurement and feedback can improve the convergence of nonequilibrium free-energy calculations. A modified version of the Jarzynski equality in which realizations with a given outcome are kept, while others are discarded, is used. We find that discarding realizations with unwanted outcomes can result in improved convergence compared to calculations based on the Jarzynski equality. We argue that the observed improved convergence is closely related to Bennett's acceptance ratio method, which was developed without any reference to measurements or feedback.
雅津斯基等式是非平衡统计力学领域最具影响力的成果之一。这一著名的等式允许从非平衡过程的功分布计算平衡自由能差。在实际应用中,由于需要对罕见事件进行采样,此类计算往往收敛性较差。在这里,我们研究了纳入测量和反馈是否可以改善非平衡自由能计算的收敛性。我们使用了雅津斯基等式的一个修改版本,其中保留具有给定结果的实现,而丢弃其他实现。我们发现,与基于雅津斯基等式的计算相比,丢弃具有不需要结果的实现可以提高收敛性。我们认为,观察到的收敛性改善与贝内特接受率方法密切相关,该方法的开发没有任何关于测量或反馈的参考。