非平衡态热力学
统计物理学
绝热过程
工作(物理)
哈密顿量(控制论)
采样(信号处理)
简单(哲学)
计算机科学
物理
应用数学
数学
数学优化
热力学
探测器
认识论
电信
哲学
作者
Harald Oberhofer,Christoph Dellago,Phillip L. Geissler
摘要
We have investigated the maximum computational efficiency of reversible work calculations that change control parameters in a finite amount of time. Because relevant nonequilibrium averages are slow to converge, a bias on the sampling of trajectories can be beneficial. Such a bias, however, can also be employed in conventional methods for computing reversible work, such as thermodynamic integration or umbrella sampling. We present numerical results for a simple one-dimensional model and for a Widom insertion in a soft sphere liquid, indicating that, with an appropriately chosen bias, conventional methods are in fact more efficient. We describe an analogy between nonequilibrium dynamics and mappings between equilibrium ensembles, which suggests that the practical inferiority of fast switching is quite general. Finally, we discuss the relevance of adiabatic invariants in slowly driven Hamiltonian systems for the application of Jarzynski's theorem.
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