arXiv - PHYS - Statistical Mechanics最新文献_第7页

Generative artificial intelligence for computational chemistry: a roadmap to predicting emergent phenomena 用于计算化学的生成人工智能：预测突发现象的路线图

arXiv - PHYS - Statistical Mechanics Pub Date : 2024-09-04 DOI: arxiv-2409.03118

Pratyush Tiwary, Lukas Herron, Richard John, Suemin Lee, Disha Sanwal, Ruiyu Wang

{"title":"Generative artificial intelligence for computational chemistry: a roadmap to predicting emergent phenomena","authors":"Pratyush Tiwary, Lukas Herron, Richard John, Suemin Lee, Disha Sanwal, Ruiyu Wang","doi":"arxiv-2409.03118","DOIUrl":"https://doi.org/arxiv-2409.03118","url":null,"abstract":"The recent surge in Generative Artificial Intelligence (AI) has introduced\u0000exciting possibilities for computational chemistry. Generative AI methods have\u0000made significant progress in sampling molecular structures across chemical\u0000species, developing force fields, and speeding up simulations. This Perspective\u0000offers a structured overview, beginning with the fundamental theoretical\u0000concepts in both Generative AI and computational chemistry. It then covers\u0000widely used Generative AI methods, including autoencoders, generative\u0000adversarial networks, reinforcement learning, flow models and language models,\u0000and highlights their selected applications in diverse areas including force\u0000field development, and protein/RNA structure prediction. A key focus is on the\u0000challenges these methods face before they become truly predictive, particularly\u0000in predicting emergent chemical phenomena. We believe that the ultimate goal of\u0000a simulation method or theory is to predict phenomena not seen before, and that\u0000Generative AI should be subject to these same standards before it is deemed\u0000useful for chemistry. We suggest that to overcome these challenges, future AI\u0000models need to integrate core chemical principles, especially from statistical\u0000mechanics.","PeriodicalId":501520,"journal":{"name":"arXiv - PHYS - Statistical Mechanics","volume":"16 5 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142196192","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Fully polarized Fermi systems at finite temperature 有限温度下的全极化费米系统

arXiv - PHYS - Statistical Mechanics Pub Date : 2024-09-04 DOI: arxiv-2409.02568

Krzysztof Myśliwy, Marek Napiórkowski

引用次数: 0

Joint probability density of a passive article with force and magnetic field 带力和磁场的被动物品的联合概率密度

arXiv - PHYS - Statistical Mechanics Pub Date : 2024-09-04 DOI: arxiv-2409.02401

Jae-Won Jung, Sung Kyu Seo, Kyungsik Kim

引用次数: 0

Joint probability density with radial, tangential, and perturbative forces 径向力、切向力和扰动力的联合概率密度

arXiv - PHYS - Statistical Mechanics Pub Date : 2024-09-04 DOI: arxiv-2409.02475

Jae-Won Jung, Sung Kyu Seo, Sungchul Kwon, Kyungsik Kim

引用次数: 0

Driven Lorentz model in discrete time 离散时间中的驱动洛伦兹模型

arXiv - PHYS - Statistical Mechanics Pub Date : 2024-09-04 DOI: arxiv-2409.02696

Dan Shafir, Alessio Squarcini, Stanislav Burov, Thomas Franosch

{"title":"Driven Lorentz model in discrete time","authors":"Dan Shafir, Alessio Squarcini, Stanislav Burov, Thomas Franosch","doi":"arxiv-2409.02696","DOIUrl":"https://doi.org/arxiv-2409.02696","url":null,"abstract":"We consider a tracer particle performing a random walk on a two-dimensional\u0000lattice in the presence of immobile hard obstacles. Starting from equilibrium,\u0000a constant force pulling on the particle is switched on, driving the system to\u0000a new stationary state. Our study calculates displacement moments in discrete\u0000time (number of steps $N$) for an arbitrarily strong constant driving force,\u0000exact to first order in obstacle density. We find that for fixed driving force\u0000$F$, the approach to the terminal discrete velocity scales as $sim N^{-1}\u0000exp(- N F^2 / 16)$ for small $F$, differing significantly from the $sim\u0000N^{-1}$ prediction of linear response. Besides a non-analytic dependence on the\u0000force and breakdown of Einstein's linear response, our results show that\u0000fluctuations in the directions of the force are enhanced in the presence of\u0000obstacles. Notably, the variance grows as $sim N^3$ (superdiffusion) for $F\u0000to infty$ at intermediate steps, reverting to normal diffusion ($sim N$) at\u0000larger steps, a behavior previously observed in continuous time but\u0000demonstrated here in discrete steps for the first time. Unlike the exponential\u0000waiting time case, the superdiffusion regime starts immediately at $N=1$. The\u0000framework presented allows considering any type of waiting-time distribution\u0000between steps and transition to continuous time using subordination methods.\u0000Our findings are also validated through computer simulations.","PeriodicalId":501520,"journal":{"name":"arXiv - PHYS - Statistical Mechanics","volume":"10 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142196222","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Joint probability densities of an active particle coupled to two heat reservoirs 与两个热库耦合的活动粒子的联合概率密度

arXiv - PHYS - Statistical Mechanics Pub Date : 2024-09-04 DOI: arxiv-2409.02411

Jae-Won Jung, Sung Kyu Seo, Kyungsik Kim

引用次数: 0

Multifractaility, topology and anomalous Hall conductivity on a 30 degrees twisted bilayer honeycomb lattice 30 度扭曲双层蜂巢晶格上的多细微性、拓扑结构和反常霍尔电导率

arXiv - PHYS - Statistical Mechanics Pub Date : 2024-09-04 DOI: arxiv-2409.02373

Grigory Bednik

引用次数: 0

Highly complex novel critical behavior from the intrinsic randomness of quantum mechanical measurements on critical ground states -- a controlled renormalization group analysis 来自临界基态量子力学测量内在随机性的高度复杂新临界行为--受控重正化群分析

arXiv - PHYS - Statistical Mechanics Pub Date : 2024-09-03 DOI: arxiv-2409.02107

Rushikesh A. Patil, Andreas W. W. Ludwig

{"title":"Highly complex novel critical behavior from the intrinsic randomness of quantum mechanical measurements on critical ground states -- a controlled renormalization group analysis","authors":"Rushikesh A. Patil, Andreas W. W. Ludwig","doi":"arxiv-2409.02107","DOIUrl":"https://doi.org/arxiv-2409.02107","url":null,"abstract":"We consider the effects of weak measurements on the quantum critical ground\u0000state of the one-dimensional (a) tricritical and (b) critical quantum Ising\u0000model, by measuring in (a) the local energy and in (b) the local spin operator\u0000in a lattice formulation. By employing a controlled renormalization group (RG)\u0000analysis we find that each problem exhibits highly complex novel scaling\u0000behavior, arising from the intrinsically indeterministic ('random') nature of\u0000quantum mechanical measurements, which is governed by a measurement-dominated\u0000RG fixed point that we study within an $epsilon$ expansion. In the tricritical\u0000Ising case (a) we find (i): multifractal scaling behavior of energy and spin\u0000correlations in the measured groundstate, corresponding to an infinite\u0000hierarchy of independent critical exponents and, equivalently, to a continuum\u0000of universal scaling exponents for each of these correlations; (ii): the\u0000presence of logarithmic factors multiplying powerlaws in correlation functions,\u0000a hallmark of 'logarithmic conformal field theories' (CFT); (iii): universal\u0000'effective central charges' $c^{({rm eff})}_n$ for the prefactors of the\u0000logarithm of subsystem size of the $n$th R'enyi entropies, which are\u0000independent of each other for different $n$, in contrast to the unmeasured\u0000critical ground state, and (iv): a universal (\"Affleck-Ludwig\") 'effective\u0000boundary entropy' $S_{rm{eff}}$ which we show, quite generally, to be related\u0000to the system-size independent part of the Shannon entropy of the measurement\u0000record, computed explicitly here to 1-loop order. - A subset of these results\u0000have so-far also been obtained within the $epsilon$ expansion for the\u0000measurement-dominated critical point in the critical Ising case (b).","PeriodicalId":501520,"journal":{"name":"arXiv - PHYS - Statistical Mechanics","volume":"2 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142196232","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Probing the mesoscopics of competing interactions with the thermodynamic curvature: the case of a two-parameter ANNNI chain 用热力学曲率探测竞争性相互作用的中观现象：双参数 ANNNI 链的情况

arXiv - PHYS - Statistical Mechanics Pub Date : 2024-09-03 DOI: arxiv-2409.01643

Soumen Khatua, Anurag Sahay

引用次数: 0

The effect of quenched heterogeneity on creep lifetimes of disordered materials 淬火异质性对无序材料蠕变寿命的影响

arXiv - PHYS - Statistical Mechanics Pub Date : 2024-09-03 DOI: arxiv-2409.01766

Juan Carlos Verano Espitia, Jérôme Weiss, David Amitrano, Tero Mäkinen, Mikko Alava

{"title":"The effect of quenched heterogeneity on creep lifetimes of disordered materials","authors":"Juan Carlos Verano Espitia, Jérôme Weiss, David Amitrano, Tero Mäkinen, Mikko Alava","doi":"arxiv-2409.01766","DOIUrl":"https://doi.org/arxiv-2409.01766","url":null,"abstract":"We revisit the problem of describing creep in heterogeneous materials by an\u0000effective temperature by considering more realistic (and complex)\u0000non-mean-field elastic redistribution kernels. We show first, from theoretical\u0000considerations, that, if elastic stress redistribution and memory effects are\u0000neglected, the average creep failure time follows an Arrhenius expression with\u0000an effective temperature explicitly increasing with the quenched heterogeneity.\u0000Using a thermally activated progressive damage model of compressive failure, we\u0000show that this holds true when taking into account elastic interactions and\u0000memory effects, however with an effective temperature $T_{eff}$ depending as\u0000well on the nature of the (non-democratic) elastic interaction kernel. We\u0000observe that the variability of creep lifetimes, for given external conditions\u0000of load and temperature, is roughly proportional to the mean lifetime,\u0000therefore depends as well on $T$, on quenched heterogeneity, and the elastic\u0000kernel. Finally, we discuss the implications of this effective temperature\u0000effect on the interpretation of macroscopic creep tests to estimate an\u0000activation volume at the microscale.","PeriodicalId":501520,"journal":{"name":"arXiv - PHYS - Statistical Mechanics","volume":"144 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142196234","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0