{"title":"Elucidating Dynamical Behaviors in Kinetically Constrained Models via Energy-Activity Double-Biased Matrix Product State Analysis","authors":"Yoong Hee Lee, Jay-Hak Lee, YounJoon Jung","doi":"10.1021/acs.jpclett.4c02197","DOIUrl":null,"url":null,"abstract":"We investigate dynamical phase transitions in two representative kinetically constrained models: the 1D Fredrickson–Andersen and East Models. A recently developed energy-activity double-bias approach utilizing both <i>s</i> and <i>g</i> fields, conjugated with dynamical activity and trajectory energy, is combined with matrix product state (MPS) methods. It is demonstrated that MPS methods facilitate the numerical approximation of large-deviation statistics of dynamics by determining the eigenvalues of tilted dynamical generators under the influence of double-biasing fields. Specifically, by focusing on the <i>g</i>-field, a nearly “half-filled” state at moderate negative <i>g</i> values is identified, indicating the potential existence of an anomalous phase. Additionally, dynamical quantities under various <i>s</i>, <i>g</i>, and <i>T</i> conditions are obtained via tensor networks, showing good qualitative consistency with mean-field results and our previous extensive numerical simulation results obtained by the path sampling method. Our study introduces novel methodologies for examining decoupled dynamical behaviors that, although energetically active, remain dynamically inactive within the system. This approach offers a fresh perspective on the theoretical framework and computational strategies for studying dynamical phase transitions in kinetically constrained systems.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":null,"pages":null},"PeriodicalIF":4.8000,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry Letters","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpclett.4c02197","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
We investigate dynamical phase transitions in two representative kinetically constrained models: the 1D Fredrickson–Andersen and East Models. A recently developed energy-activity double-bias approach utilizing both s and g fields, conjugated with dynamical activity and trajectory energy, is combined with matrix product state (MPS) methods. It is demonstrated that MPS methods facilitate the numerical approximation of large-deviation statistics of dynamics by determining the eigenvalues of tilted dynamical generators under the influence of double-biasing fields. Specifically, by focusing on the g-field, a nearly “half-filled” state at moderate negative g values is identified, indicating the potential existence of an anomalous phase. Additionally, dynamical quantities under various s, g, and T conditions are obtained via tensor networks, showing good qualitative consistency with mean-field results and our previous extensive numerical simulation results obtained by the path sampling method. Our study introduces novel methodologies for examining decoupled dynamical behaviors that, although energetically active, remain dynamically inactive within the system. This approach offers a fresh perspective on the theoretical framework and computational strategies for studying dynamical phase transitions in kinetically constrained systems.
我们研究了两个具有代表性的动力学约束模型中的动力学相变:一维弗雷德里克森-安德森模型和伊斯特模型。我们将最近开发的能量-活动双偏置方法(同时利用 s 场和 g 场)与矩阵积态(MPS)方法相结合,该方法与动力学活动和轨迹能量相关联。结果表明,MPS 方法通过确定双偏置场影响下倾斜动力学发电机的特征值,促进了动力学大偏差统计的数值近似。具体地说,通过关注 g 场,在中等负 g 值下发现了近乎 "半填充 "的状态,这表明可能存在异常相位。此外,我们还通过张量网络获得了各种 s、g 和 T 条件下的动态量,显示出与平均场结果和我们之前通过路径采样法获得的大量数值模拟结果在质量上的良好一致性。我们的研究引入了新的方法来研究解耦动力学行为,这些行为虽然在能量上是活跃的,但在系统内仍然是不活跃的。这种方法为研究动力学约束系统中的动力学相变提供了全新的理论框架和计算策略。
期刊介绍:
The Journal of Physical Chemistry (JPC) Letters is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, chemical physicists, physicists, material scientists, and engineers. An important criterion for acceptance is that the paper reports a significant scientific advance and/or physical insight such that rapid publication is essential. Two issues of JPC Letters are published each month.