论文标题
从结构推断熵
Inferring entropy from structure
论文作者
论文摘要
熵的热力学定义可以根据其与信息的关系扩展到非平衡系统。在实践中应用此定义需要访问物理系统的微骨,这可能会非常低效地采样或难以实验获得。因此,将熵与其他从平衡中访问的其他集成特性相关联是有益的。我们专注于结构因子,该因子描述了密度波动的空间相关性,可以通过散射直接测量。给定的结构因子所获得的有关原本未知系统的信息为系统的熵提供了上限。我们发现,最大渗透模型对应于具有有效配对的平衡系统。获得有效的配对电势的近似闭合关系,并在结构因子方面获得了熵。作为示例,该关系用于估计一个确切的可解决模型的熵和两个以平衡为单位的模拟系统。重点是低维示例,我们的方法以及最近提出的基于压缩的方法可以根据严格的直接采样技术进行测试。发现从结构因子推断出的熵与其他方法一致,该方法优于较大的系统尺寸,并且可以准确地识别全局过渡。我们的方法可以将理论扩展到更复杂的系统和高阶相关性。
The thermodynamic definition of entropy can be extended to nonequilibrium systems based on its relation to information. To apply this definition in practice requires access to the physical system's microstates, which may be prohibitively inefficient to sample or difficult to obtain experimentally. It is beneficial, therefore, to relate the entropy to other integrated properties which are accessible out of equilibrium. We focus on the structure factor, which describes the spatial correlations of density fluctuations and can be directly measured by scattering. The information gained by a given structure factor regarding an otherwise unknown system provides an upper bound for the system's entropy. We find that the maximum-entropy model corresponds to an equilibrium system with an effective pair-interaction. Approximate closed-form relations for the effective pair-potential and the resulting entropy in terms of the structure factor are obtained. As examples, the relations are used to estimate the entropy of an exactly solvable model and two simulated systems out of equilibrium. The focus is on low-dimensional examples, where our method, as well as a recently proposed compression-based one, can be tested against a rigorous direct-sampling technique. The entropy inferred from the structure factor is found to be consistent with the other methods, superior for larger system sizes, and accurate in identifying global transitions. Our approach allows for extensions of the theory to more complex systems and to higher-order correlations.