arXiv - PHYS - Computational Physics最新文献_第7页

A Generic and Automated Methodology to Simulate Melting Point 模拟熔点的通用自动方法

arXiv - PHYS - Computational Physics Pub Date : 2024-08-30 DOI: arxiv-2408.17270

Fu-Zhi Dai, Si-Hao Yuan, Yan-Bo Hao, Xin-Fu Gu, Shipeng Zhu, Jidong Hu, Yifen Xu

{"title":"A Generic and Automated Methodology to Simulate Melting Point","authors":"Fu-Zhi Dai, Si-Hao Yuan, Yan-Bo Hao, Xin-Fu Gu, Shipeng Zhu, Jidong Hu, Yifen Xu","doi":"arxiv-2408.17270","DOIUrl":"https://doi.org/arxiv-2408.17270","url":null,"abstract":"The melting point of a material constitutes a pivotal property with profound\u0000implications across various disciplines of science, engineering, and\u0000technology. Recent advancements in machine learning potentials have\u0000revolutionized the field, enabling ab initio predictions of materials' melting\u0000points through atomic-scale simulations. However, a universal simulation\u0000methodology that can be universally applied to any material remains elusive. In\u0000this paper, we present a generic, fully automated workflow designed to predict\u0000the melting points of materials utilizing molecular dynamics simulations. This\u0000workflow incorporates two tailored simulation modalities, each addressing\u0000scenarios with and without elemental partitioning between solid and liquid\u0000phases. When the compositions of both phases remain unchanged upon melting or\u0000solidification, signifying the absence of partitioning, the melting point is\u0000identified as the temperature at which these phases coexist in equilibrium.\u0000Conversely, in cases where elemental partitioning occurs, our workflow\u0000estimates both the nominal melting point, marking the initial transition from\u0000solid to liquid, and the nominal solidification point, indicating the reverse\u0000process. To ensure precision in determining these critical temperatures, we\u0000employ an innovative temperature-volume data fitting technique, suitable for a\u0000diverse range of materials exhibiting notable volume disparities between their\u0000solid and liquid states. This comprehensive approach offers a robust and\u0000versatile solution for predicting melting points, fostering advancements in\u0000materials science and technology.","PeriodicalId":501369,"journal":{"name":"arXiv - PHYS - Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142204143","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

tParton: an updated implementation of next-to-leading order transversity evolution tParton：下至导阶横向演化的最新实施方案

arXiv - PHYS - Computational Physics Pub Date : 2024-08-30 DOI: arxiv-2409.00221

Congzhou M Sha, Bailing Ma

引用次数: 0

Estimating event-by-event multiplicity by a Machine Learning Method for Hadronization Studies 用机器学习方法估算强子化研究中的逐个事件多重性

arXiv - PHYS - Computational Physics Pub Date : 2024-08-30 DOI: arxiv-2408.17130

Gábor Bíró, Gábor Papp, Gergely Gábor Barnaföldi

引用次数: 0

A Broadband Multipole Method for Accelerated Mutual Coupling Analysis of Large Irregular Arrays Including Rotated Antennas 用于加速包括旋转天线在内的大型不规则阵列相互耦合分析的宽带多极子方法

arXiv - PHYS - Computational Physics Pub Date : 2024-08-30 DOI: arxiv-2409.00153

Quentin Gueuning, Eloy de Lera Acedo, Anthony Keith Brown, Christophe Craeye, Oscar O'Hara

引用次数: 0

Reconciling Kubo and Keldysh Approaches to Fermi-Sea-Dependent Nonequilibrium Observables: Application to Spin Hall Current and Spin-Orbit Torque in Spintronics 调和库勃法和凯尔迪什法的费米海洋非平衡观测值：自旋电子学中自旋霍尔电流和自旋轨道转矩的应用

arXiv - PHYS - Computational Physics Pub Date : 2024-08-29 DOI: arxiv-2408.16611

Simao M. Joao, Marko D. Petrovic, J. M. Viana Parente Lopes, Aires Ferreira, Branislav K. Nikolic

{"title":"Reconciling Kubo and Keldysh Approaches to Fermi-Sea-Dependent Nonequilibrium Observables: Application to Spin Hall Current and Spin-Orbit Torque in Spintronics","authors":"Simao M. Joao, Marko D. Petrovic, J. M. Viana Parente Lopes, Aires Ferreira, Branislav K. Nikolic","doi":"arxiv-2408.16611","DOIUrl":"https://doi.org/arxiv-2408.16611","url":null,"abstract":"Quantum transport studies of spin-dependent phenomena in solids commonly\u0000employ the Kubo or Keldysh formulas for the steady-state density matrix in the\u0000linear-response regime. Its trace with operators of interest -- such as, spin\u0000density, spin current density or spin torque -- gives expectation values of\u0000experimentally accessible observables. For such local quantities, these\u0000formulas require summing over the manifolds of {em both} Fermi-surface and\u0000Fermi-sea quantum states. However, debates have been raging in the literature\u0000about vastly different physics the two formulations can apparently produce,\u0000even when applied to the same system. Here, we revisit this problem using a\u0000testbed of infinite-size graphene with proximity-induced spin-orbit and\u0000magnetic exchange effects. By splitting this system into semi-infinite leads\u0000and central active region, in the spirit of Landauer two-terminal setup for\u0000quantum transport, we prove the {em numerically exact equivalence} of the Kubo\u0000and Keldysh approaches via the computation of spin Hall current density and\u0000spin-orbit torque in both clean and disordered limits. The key to reconciling\u0000the two approaches are the numerical frameworks we develop for: ({em i})\u0000evaluation of Kubo(-Bastin) formula for a system attached to semi-infinite\u0000leads, which ensure continuous energy spectrum and evade the need for\u0000phenomenological broadening in prior calculations; and ({em ii}) proper\u0000evaluation of Fermi-sea term in the Keldysh approach, which {em must} include\u0000the voltage drop across the central active region even if it is disorder free.","PeriodicalId":501369,"journal":{"name":"arXiv - PHYS - Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142204156","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

PyFR v2.0.3: Towards Industrial Adoption of Scale-Resolving Simulations PyFR v2.0.3：实现规模解析模拟的工业应用

arXiv - PHYS - Computational Physics Pub Date : 2024-08-29 DOI: arxiv-2408.16509

Freddie D. Witherden, Peter E. Vincent, Will Trojak, Yoshiaki Abe, Amir Akbarzadeh, Semih Akkurt, Mohammad Alhawwary, Lidia Caros, Tarik Dzanic, Giorgio Giangaspero, Arvind S. Iyer, Antony Jameson, Marius Koch, Niki Loppi, Sambit Mishra, Rishit Modi, Gonzalo Sáez-Mischlich, Jin Seok Park, Brian C. Vermeire, Lai Wang

引用次数: 0

Persistence of the N = 50 shell closure over the isotopic chains of Sc, Ti, V and Cr nuclei using relativistic energy density functional 利用相对论能量密度函数分析 N = 50 壳封闭在 Sc、Ti、V 和 Cr 核同位素链上的持续性

arXiv - PHYS - Computational Physics Pub Date : 2024-08-29 DOI: arxiv-2408.16588

Praveen K. Yadav, Raj Kumar, M. Bhuyan

{"title":"Persistence of the N = 50 shell closure over the isotopic chains of Sc, Ti, V and Cr nuclei using relativistic energy density functional","authors":"Praveen K. Yadav, Raj Kumar, M. Bhuyan","doi":"arxiv-2408.16588","DOIUrl":"https://doi.org/arxiv-2408.16588","url":null,"abstract":"The analytical expression of the density-dependent binding energy per nucleon\u0000for the relativistic mean field (RMF), also known as the relativistic energy\u0000density functional (Relativistic-EDF), is used to obtain the isospin-dependent\u0000symmetry energy and its components for the isotopic chain of Sc, Ti, V, and Cr\u0000nuclei. The procedure of the coherent density fluctuation model is employed to\u0000formulate the Relativistic-EDF and Brueckner energy density functional\u0000(Brueckner-EDF) at local density. A few signatures of shell and/or sub-shell\u0000closure are observed in the symmetry energy and its components, i.e., surface\u0000and volume symmetry energy, far from the beta-stable region for odd-A Sc and V,\u0000and even-even Ti and Cr nuclei with non-linear NL3 and G3 parameter sets. A\u0000comparison is made with the results obtained from Relativistic-EDF and\u0000Brueckner-EDF with both NL3 and G3 for the considered isotopic chains. We find\u0000Relativistic-EDF outperforms the Brueckner-EDF in predicting the shell and/or\u0000sub-shell closure of neutron-rich isotopes at N = 50 for these atomic nuclei.\u0000Moreover, a relative comparison has been made for the results obtained with the\u0000non-linear NL3 and G3 parameter sets.","PeriodicalId":501369,"journal":{"name":"arXiv - PHYS - Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142204173","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

Automated computational workflows for muon spin spectroscopy μ介子自旋光谱学的自动化计算工作流程

arXiv - PHYS - Computational Physics Pub Date : 2024-08-29 DOI: arxiv-2408.16722

Ifeanyi J. Onuorah, Miki Bonacci, Muhammad M. Isah, Marcello Mazzani, Roberto De Renzi, Giovanni Pizzi, Pietro Bonfa`

{"title":"Automated computational workflows for muon spin spectroscopy","authors":"Ifeanyi J. Onuorah, Miki Bonacci, Muhammad M. Isah, Marcello Mazzani, Roberto De Renzi, Giovanni Pizzi, Pietro Bonfa`","doi":"arxiv-2408.16722","DOIUrl":"https://doi.org/arxiv-2408.16722","url":null,"abstract":"Positive muon spin rotation and relaxation spectroscopy is a well established\u0000experimental technique for studying materials. It provides a local probe that\u0000generally complements scattering techniques in the study of magnetic systems\u0000and represents a valuable alternative for materials that display strong\u0000incoherent scattering or neutron absorption. Computational methods can\u0000effectively quantify the microscopic interactions underlying the experimentally\u0000observed signal, thus substantially boosting the predictive power of this\u0000technique. Here, we present an efficient set of algorithms and workflows\u0000devoted to the automation of this task. In particular, we adopt the so-called\u0000DFT+{mu} procedure, where the system is characterised in the density\u0000functional theory (DFT) framework with the muon modeled as a hydrogen impurity.\u0000We devise an automated strategy to obtain candidate muon stopping sites, their\u0000dipolar interaction with the nuclei, and hyperfine interactions with the\u0000electronic ground state. We validate the implementation on well-studied\u0000compounds, showing the effectiveness of our protocol in terms of accuracy and\u0000simplicity of use","PeriodicalId":501369,"journal":{"name":"arXiv - PHYS - Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142204158","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

SOLAX: A Python solver for fermionic quantum systems with neural network support SOLAX：神经网络支持的费米子量子系统 Python 求解器

arXiv - PHYS - Computational Physics Pub Date : 2024-08-29 DOI: arxiv-2408.16915

Louis Thirion, Philipp Hansmann, Pavlo Bilous

{"title":"SOLAX: A Python solver for fermionic quantum systems with neural network support","authors":"Louis Thirion, Philipp Hansmann, Pavlo Bilous","doi":"arxiv-2408.16915","DOIUrl":"https://doi.org/arxiv-2408.16915","url":null,"abstract":"Numerical modeling of fermionic many-body quantum systems presents similar\u0000challenges across various research domains, necessitating universal tools,\u0000including state-of-the-art machine learning techniques. Here, we introduce\u0000SOLAX, a Python library designed to compute and analyze fermionic quantum\u0000systems using the formalism of second quantization. SOLAX provides a modular\u0000framework for constructing and manipulating basis sets, quantum states, and\u0000operators, facilitating the simulation of electronic structures and determining\u0000many-body quantum states in finite-size Hilbert spaces. The library integrates\u0000machine learning capabilities to mitigate the exponential growth of Hilbert\u0000space dimensions in large quantum clusters. The core low-level functionalities\u0000are implemented using the recently developed Python library JAX. Demonstrated\u0000through its application to the Single Impurity Anderson Model, SOLAX offers a\u0000flexible and powerful tool for researchers addressing the challenges of\u0000many-body quantum systems across a broad spectrum of fields, including atomic\u0000physics, quantum chemistry, and condensed matter physics.","PeriodicalId":501369,"journal":{"name":"arXiv - PHYS - Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142204142","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

SympGNNs: Symplectic Graph Neural Networks for identifiying high-dimensional Hamiltonian systems and node classification SympGNNs：用于识别高维哈密顿系统和节点分类的交映图神经网络

arXiv - PHYS - Computational Physics Pub Date : 2024-08-29 DOI: arxiv-2408.16698

Alan John Varghese, Zhen Zhang, George Em Karniadakis

{"title":"SympGNNs: Symplectic Graph Neural Networks for identifiying high-dimensional Hamiltonian systems and node classification","authors":"Alan John Varghese, Zhen Zhang, George Em Karniadakis","doi":"arxiv-2408.16698","DOIUrl":"https://doi.org/arxiv-2408.16698","url":null,"abstract":"Existing neural network models to learn Hamiltonian systems, such as\u0000SympNets, although accurate in low-dimensions, struggle to learn the correct\u0000dynamics for high-dimensional many-body systems. Herein, we introduce\u0000Symplectic Graph Neural Networks (SympGNNs) that can effectively handle system\u0000identification in high-dimensional Hamiltonian systems, as well as node\u0000classification. SympGNNs combines symplectic maps with permutation\u0000equivariance, a property of graph neural networks. Specifically, we propose two\u0000variants of SympGNNs: i) G-SympGNN and ii) LA-SympGNN, arising from different\u0000parameterizations of the kinetic and potential energy. We demonstrate the\u0000capabilities of SympGNN on two physical examples: a 40-particle coupled\u0000Harmonic oscillator, and a 2000-particle molecular dynamics simulation in a\u0000two-dimensional Lennard-Jones potential. Furthermore, we demonstrate the\u0000performance of SympGNN in the node classification task, achieving accuracy\u0000comparable to the state-of-the-art. We also empirically show that SympGNN can\u0000overcome the oversmoothing and heterophily problems, two key challenges in the\u0000field of graph neural networks.","PeriodicalId":501369,"journal":{"name":"arXiv - PHYS - Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142204155","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