CAS Key Laboratory of Soft Matter Chemistry and Department of Physics, University of Science and Technology of China, Hefei, People's Republic of China.
Phys Rev Lett. 2011 Jun 17;106(24):245502. doi: 10.1103/PhysRevLett.106.245502.
We propose a free-energy-based Monte Carlo method to measure the volume of potential-energy basins in configuration space. Using this approach we can estimate the number of distinct potential-energy minima, even when this number is much too large to be sampled directly. We validate our approach by comparing our results with the direct enumeration of distinct jammed states in small packings of frictionless spheres. We find that the entropy of distinct packings is extensive and that the entropy of distinct hard-sphere packings must have a maximum as a function of packing fraction.
我们提出了一种基于自由能的蒙特卡罗方法来测量构型空间中势能盆地的体积。使用这种方法，即使当势能的最小数量太大而无法直接采样时，我们也可以估计出不同的势能极小值的数量。我们通过将我们的结果与无摩擦球体的小包装中不同的堵塞状态的直接枚举进行比较，验证了我们的方法。我们发现，不同包装的熵是广泛的，并且硬球包装的不同熵必须作为包装分数的函数具有最大值。
