We present a new molecular dynamics algorithm for sampling the canonical distribution. In this approach the velocities of all the particles are rescaled by a properly chosen random factor. The algorithm is formally justified and it is shown that, in spite of its stochastic nature, a quantity can still be defined that remains constant during the evolution. In numerical applications this quantity can be used to measure the accuracy of the sampling. We illustrate the properties of this new method on Lennard-Jones and TIP4P water models in the solid and liquid phases. Its performance is excellent and largely independent on the thermostat parameter also with regard to the dynamic properties.
Solubility of poorly soluble species in bulk and nanopores from grand-canonical Wang-Landau sampling
Institute for Computational Physics, University of Stuttgart（斯图加特大学计算物理研究所）；SC SimTech, Stuttgart Center for Simulation Science, University of Stuttgart（斯图加特大学斯图加特模拟科学中心）；Institute for Physics of Functional Materials, Hamburg University of Technology（汉堡工业大学功能材料物理研究所）
Evaluation of the grand-canonical partition function using Expanded Wang-Landau simulations. V. Impact of an electric field on the thermodynamic properties and ideality contours of water
Deep generative modelling of canonical ensemble with differentiable thermal properties
Department of Physics, The Hong Kong University of Science and Technology（香港科技大学物理系）；Department of Chemistry, The Hong Kong University of Science and Technology（香港科技大学化学系）
Population dynamics method with a multi-canonical feedback control
我们讨论了Giardinà-Kurchan-Peliti人口动力学方法，用于评估马尔可夫过程中时间平均量的大偏差[Phys. Rev. Lett. \textbf{96}，120603（2006）]。该方法表现出在某些情况下可能很大的系统误差，特别是对于具有弱噪声、具有多个自由度或接近动态相变的系统。我们展示了如何通过在算法中引入控制力来减轻这些错误。这些力量是由一个迭代和反馈计划，启发在平衡采样的multicanonical方法。我们在一个简单的模型中展示了大幅改善的结果，并讨论了更复杂系统的潜在应用。
Sampling microcanonical measures of the 2D Euler equations through Creutz's algorithm: a phase transition from disorder to order when energy is increased
