Department of Chemistry and Chemical Engineering, Omsk State Technical University, Mira Ave. 11, Omsk 644050, Russian Federation.
Phys Rev E. 2023 May;107(5-1):054116. doi: 10.1103/PhysRevE.107.054116.
The representation of complex lattice models in the form of a tensor network is a promising approach to the analysis of the thermodynamics of such systems. Once the tensor network is built, various methods can be used to calculate the partition function of the corresponding model. However, it is possible to build the initial tensor network in different ways for the same model. In this work, we have proposed two ways of constructing tensor networks and demonstrated that the construction process affects the accuracy of calculations. For demonstration purposes, we have done a brief study of the 4 nearest-neighbor (NN) and 5NN models, where adsorbed particles exclude all sites up to the fourth and fifth nearest neighbors from being occupied by another particle. In addition, we have studied a 4NN model with finite repulsions with a fifth neighbor. In a sense, this model is intermediate between 4NN and 5NN models, so algorithms designed for systems with hard-core interactions may experience difficulties. We have obtained adsorption isotherms, as well as graphs of entropy and heat capacity for all models. The critical values of the chemical potential were determined from the position of the heat capacity peaks. As a result, we were able to improve our previous estimate of the position of the phase transition points for the 4NN and 5NN models. And in the model with finite interactions, we found the presence of two first-order phase transitions and made an estimate of the critical values of the chemical potential for them.
张量网络在复杂晶格模型中的表示是分析这类系统热力学的一种很有前途的方法。一旦构建了张量网络,就可以使用各种方法来计算相应模型的配分函数。然而,对于同一个模型,可以采用不同的方式来构建初始张量网络。在这项工作中,我们提出了两种构建张量网络的方法,并证明了构建过程会影响计算的准确性。为了演示目的,我们对最近邻(NN)和 5NN 模型中的 4 个和 5 个进行了简要研究,其中被吸附的粒子会排斥所有到第四和第五个最近邻的位置,使其无法被另一个粒子占据。此外,我们还研究了具有有限排斥作用的 4NN 模型,其第五个最近邻。从某种意义上说,这个模型处于 4NN 和 5NN 模型之间,因此设计用于具有硬心相互作用的系统的算法可能会遇到困难。我们得到了所有模型的吸附等温线,以及熵和热容图。通过热容峰的位置确定了化学势的临界值。结果,我们能够改进我们之前对 4NN 和 5NN 模型相变点位置的估计。并且在具有有限相互作用的模型中,我们发现存在两个一级相变,并对它们的化学势临界值进行了估计。