Pub Date : 2026-01-16DOI: 10.1016/j.cpc.2026.110037
Arman Babakhani , Lev Barash , Itay Hen
We present a universal quantum Monte Carlo algorithm for simulating arbitrary high-spin (spin greater than 1/2) Hamiltonians, based on the recently developed permutation matrix representation (PMR) framework. Our approach extends a previously developed PMR-QMC method for spin-1/2 Hamiltonians [Phys. Rev. Research 6, 013281 (2024)]. Because it does not rely on a local bond decomposition, the method applies equally well to models with arbitrary connectivities, long-range and multi-spin interactions, and its closed-walk formulation allows a natural analysis of sign-problem conditions in terms of cycle weights. To demonstrate its applicability and versatility, we apply our method to spin-1 and spin-3/2 quantum Heisenberg models on the square lattice, as well as to randomly generated high-spin Hamiltonians. Additionally, we show how the approach naturally extends to general Hamiltonians involving mixtures of particle species, including bosons and fermions. We have made our program code freely accessible on GitHub.
{"title":"A quantum Monte Carlo algorithm for arbitrary high-spin Hamiltonians","authors":"Arman Babakhani , Lev Barash , Itay Hen","doi":"10.1016/j.cpc.2026.110037","DOIUrl":"10.1016/j.cpc.2026.110037","url":null,"abstract":"<div><div>We present a universal quantum Monte Carlo algorithm for simulating arbitrary high-spin (spin greater than 1/2) Hamiltonians, based on the recently developed permutation matrix representation (PMR) framework. Our approach extends a previously developed PMR-QMC method for spin-1/2 Hamiltonians [Phys. Rev. Research 6, 013281 (2024)]. Because it does not rely on a local bond decomposition, the method applies equally well to models with arbitrary connectivities, long-range and multi-spin interactions, and its closed-walk formulation allows a natural analysis of sign-problem conditions in terms of cycle weights. To demonstrate its applicability and versatility, we apply our method to spin-1 and spin-3/2 quantum Heisenberg models on the square lattice, as well as to randomly generated high-spin Hamiltonians. Additionally, we show how the approach naturally extends to general Hamiltonians involving mixtures of particle species, including bosons and fermions. We have made our program code freely accessible on GitHub.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"321 ","pages":"Article 110037"},"PeriodicalIF":3.4,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146073662","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
We present the first public release of plasmonX, a novel open-source code for simulating the plasmonic response of complex nanostructures. The code supports both fully atomistic and implicit descriptions of nanomaterials. In particular, it employs the frequency-dependent fluctuating charges (ωFQ) and dipoles (ωFQFμ) models to describe the response properties of atomistic structures, including simple and d-metals, graphene-based structures, and multi-metal nanostructures. For implicit representations, the Boundary Element Method is implemented in both the dielectric polarizable continuum model (DPCM) and integral equation formalism (IEF-PCM) variants. The distribution also includes a post-processing module that enables analysis of electric field-induced properties such as charge density and electric field patterns.
PROGRAM SUMMARY
Program Title: plasmonX CPC Library link to program files:https://doi.org/10.17632/zcd8fb4457.1Developer’s repository link:https://github.com/plasmonX/plasmonXLicensing provisions: GPLv3 Programming language: Fortran 2008, Python Nature of problem: Simulating the response properties of plasmonic metallic and graphene-based nanomaterials. Solution method: Fully atomistic frequency-dependent fluctuating charges (ωFQ) [1,2] and dipoles (ωFQFμ) [3] models and implicit, non-atomistic Boundary Element Methods (BEM) [4]. The approaches are implemented within the quasistatic approximation. Additional comments including restrictions and unusual features:The program has been mainly tested by using gfortran (versions 9–13) combined with the Math Kernel Library (MKL) provided by Intel.
References:
[1
]T. Giovannini, M. Rosa, S. Corni, C. Cappelli, A classical picture of subnanometer junctions: an atomistic Drude approach to nanoplasmonics, Nanoscale 11 (13) (2019) 6004-6015
[2
]T. Giovannini, L. Bonatti, M. Polini, C. Cappelli, Graphene plasmonics: Fully atomistic approach for realistic structures, J. Phys. Chem. Lett. 11 (18) (2020) 7595-7602.
[3
]T. Giovannini, L. Bonatti, P. Lafiosca, L. Nicoli, M. Castagnola, P. G. Illobre, S. Corni, C. Cappelli, Do we really need quantum mechanics to describe plasmonic properties of metal nanostructures?, ACS Photonics 9 (9) (2022) 3025-3034.
[4
]F. J. García de Abajo, A. Howie, Retarded field calculation of electron energy loss in inhomogeneous dielectrics, Phys. Rev. B 65 (11) (2002) 115418.
我们提出了第一个公开发布的plasmonX,一个新颖的开源代码,用于模拟复杂纳米结构的等离子体响应。代码支持纳米材料的完全原子描述和隐式描述。特别是,它采用频率相关的波动电荷(ωFQ)和偶极子(ωFQFμ)模型来描述原子结构的响应特性,包括简单金属和d金属,石墨烯基结构和多金属纳米结构。对于隐式表示,边界元方法在介电极化连续介质模型(DPCM)和积分方程形式(IEF-PCM)变体中实现。该分布还包括一个后处理模块,可以分析电场诱导的特性,如电荷密度和电场模式。项目摘要项目标题:plasmonX CPC库链接到程序文件:https://doi.org/10.17632/zcd8fb4457.1开发人员的存储库链接:https://github.com/plasmonX/plasmonX许可条款:GPLv3编程语言:Fortran 2008, Python问题的性质:模拟等离子体金属和石墨烯基纳米材料的响应特性。求解方法:全原子频率相关波动电荷(ωFQ)[1,2]和偶极子(ωFQFμ)[3]模型和隐式非原子边界元方法(BEM)[4]。这些方法是在准静态近似内实现的。该程序主要通过使用gfortran(版本9-13)和intel提供的数学内核库(MKL)进行测试。参考:[1]T。张晓明,张晓明,张晓明,等。亚纳米等离子体动力学的研究进展,光子学报,36 (5)(2019):649 - 649 [j] . [j]。李建军,李建军,李建军,等。石墨烯等离子体:真实结构的全原子方法,物理学报。化学。科学通报,11(18)(2020)7595-7602。Giovannini, L. Bonatti, P. Lafiosca, L. Nicoli, M. Castagnola, P. G. Illobre, S. Corni, C. Cappelli,我们真的需要量子力学来描述金属纳米结构的等离子体特性吗?王晓明,光电子学报9(9)(2022):3025-3034。J. García de Abajo, A. Howie,非均匀介质中电子能量损失的延迟场计算,物理学报。Rev. b65(11)(2002) 115418。
{"title":"plasmonX: An open-source code for nanoplasmonics","authors":"Tommaso Giovannini , Pablo Grobas Illobre , Piero Lafiosca , Luca Nicoli , Luca Bonatti , Stefano Corni , Chiara Cappelli","doi":"10.1016/j.cpc.2026.110035","DOIUrl":"10.1016/j.cpc.2026.110035","url":null,"abstract":"<div><div>We present the first public release of <span>plasmonX</span>, a novel open-source code for simulating the plasmonic response of complex nanostructures. The code supports both fully atomistic and implicit descriptions of nanomaterials. In particular, it employs the frequency-dependent fluctuating charges (<em>ω</em>FQ) and dipoles (<em>ω</em>FQF<em>μ</em>) models to describe the response properties of atomistic structures, including simple and <em>d</em>-metals, graphene-based structures, and multi-metal nanostructures. For implicit representations, the Boundary Element Method is implemented in both the dielectric polarizable continuum model (DPCM) and integral equation formalism (IEF-PCM) variants. The distribution also includes a post-processing module that enables analysis of electric field-induced properties such as charge density and electric field patterns.</div></div><div><h3>PROGRAM SUMMARY</h3><div><em>Program Title:</em> plasmonX <em>CPC Library link to program files:</em> <span><span>https://doi.org/10.17632/zcd8fb4457.1</span><svg><path></path></svg></span> <em>Developer’s repository link:</em> <span><span>https://github.com/plasmonX/plasmonX</span><svg><path></path></svg></span> <em>Licensing provisions:</em> GPLv3 <em>Programming language:</em> Fortran 2008, Python <em>Nature of problem:</em> Simulating the response properties of plasmonic metallic and graphene-based nanomaterials. <em>Solution method:</em> Fully atomistic frequency-dependent fluctuating charges (<em>ω</em>FQ) [1,2] and dipoles (<em>ω</em>FQF<em>μ</em>) [3] models and implicit, non-atomistic Boundary Element Methods (BEM) [4]. The approaches are implemented within the quasistatic approximation. <em>Additional comments including restrictions and unusual features:</em>The program has been mainly tested by using gfortran (versions 9–13) combined with the Math Kernel Library (MKL) provided by Intel.</div><div><strong>References:</strong><ul><li><span>[1</span><span><div>]<em>T. Giovannini, M. Rosa, S. Corni, C. Cappelli, A classical picture of subnanometer junctions: an atomistic Drude approach to nanoplasmonics, Nanoscale 11 (13) (2019) 6004-6015</em></div></span></li><li><span>[2</span><span><div>]<em>T. Giovannini, L. Bonatti, M. Polini, C. Cappelli, Graphene plasmonics: Fully atomistic approach for realistic structures, J. Phys. Chem. Lett. 11 (18) (2020) 7595-7602.</em></div></span></li><li><span>[3</span><span><div>]<em>T. Giovannini, L. Bonatti, P. Lafiosca, L. Nicoli, M. Castagnola, P. G. Illobre, S. Corni, C. Cappelli, Do we really need quantum mechanics to describe plasmonic properties of metal nanostructures?, ACS Photonics 9 (9) (2022) 3025-3034.</em></div></span></li><li><span>[4</span><span><div>]<em>F. J. García de Abajo, A. Howie, Retarded field calculation of electron energy loss in inhomogeneous dielectrics, Phys. Rev. B 65 (11) (2002) 115418.</em></div></span></li></ul></div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"322 ","pages":"Article 110035"},"PeriodicalIF":3.4,"publicationDate":"2026-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076721","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-15DOI: 10.1016/j.cpc.2026.110027
Deniz Elbek , Fatih Taşyaran , Bora Uçar , Kamer Kaya
<div><div>The <em>permanent</em> is a function, defined for a square matrix, with applications in various domains including quantum computing, statistical physics, complexity theory, combinatorics, and graph theory. Its formula is similar to that of the determinant; however, unlike the determinant, its exact computation is #P-complete, i.e., there is no algorithm to compute the permanent in polynomial time unless P=NP. For an <em>n</em> × <em>n</em> matrix, the fastest algorithm has a time complexity of <span><math><mrow><mi>O</mi><mo>(</mo><msup><mn>2</mn><mrow><mi>n</mi><mo>−</mo><mn>1</mn></mrow></msup><mi>n</mi><mo>)</mo></mrow></math></span>. Although supercomputers have been employed for permanent computation before, there is no work and, more importantly, no publicly available software that leverages cutting-edge High-Performance Computing accelerators such as GPUs. In this work, we design, develop, and investigate the performance of <span>SUperman</span>, a complete software suite that can compute matrix permanents on multiple nodes/GPUs on a cluster while handling various matrix types, e.g., real/complex/binary and sparse/dense, etc., with a unique treatment for each type. <span>SUperman</span> run on a single Nvidia A100 GPU is up to 86 × faster than a state-of-the-art parallel algorithm on 44 Intel Xeon cores running at 2.10GHz. Leveraging 192 GPUs, <span>SUperman</span> computes the permanent of a 62 × 62 matrix in 1.63 days, marking the largest reported permanent computation to date.</div><div>PROGRAM SUMMARY</div><div><em>Program Title:</em> <span>SUperman</span></div><div><em>CPC Library link to program files:</em> <span><span>https://doi.org/10.17632/5fhxcvfmrw.1</span><svg><path></path></svg></span></div><div><em>Developer’s repository link:</em> <span><span>https://github.com/SU-HPC/superman</span><svg><path></path></svg></span></div><div><em>Licensing provisions(please choose one):</em> MIT</div><div><em>Programming language:</em> <span>C++</span>, <span>CUDA</span></div><div><em>Nature of problem:</em></div><div>The permanent plays a crucial role in various fields such as quantum computing, statistical physics, combinatorics, and graph theory. Unlike the determinant, computing the permanent is #P-complete [1] and its exact computation has exponential complexity. Even the fastest known algorithms require time that grows exponentially with matrix dimensions, making the problem computationally intractable for large matrices. The state-of-the-art tools leverage supercomputers [2, 3], but there remains a notable gap in publicly available software that exploits modern High-Performance Computing accelerators, such as GPUs. This limitation makes the researchers who require efficient and scalable methods for permanent computation suffer, particularly when dealing with various matrix types (real, complex, binary, sparse, dense) in practical applications.</div><div><em>Solution method:</em> <span>SUperman</span> is a complete open-sourc
{"title":"SUperman: Efficient permanent computation on GPUs","authors":"Deniz Elbek , Fatih Taşyaran , Bora Uçar , Kamer Kaya","doi":"10.1016/j.cpc.2026.110027","DOIUrl":"10.1016/j.cpc.2026.110027","url":null,"abstract":"<div><div>The <em>permanent</em> is a function, defined for a square matrix, with applications in various domains including quantum computing, statistical physics, complexity theory, combinatorics, and graph theory. Its formula is similar to that of the determinant; however, unlike the determinant, its exact computation is #P-complete, i.e., there is no algorithm to compute the permanent in polynomial time unless P=NP. For an <em>n</em> × <em>n</em> matrix, the fastest algorithm has a time complexity of <span><math><mrow><mi>O</mi><mo>(</mo><msup><mn>2</mn><mrow><mi>n</mi><mo>−</mo><mn>1</mn></mrow></msup><mi>n</mi><mo>)</mo></mrow></math></span>. Although supercomputers have been employed for permanent computation before, there is no work and, more importantly, no publicly available software that leverages cutting-edge High-Performance Computing accelerators such as GPUs. In this work, we design, develop, and investigate the performance of <span>SUperman</span>, a complete software suite that can compute matrix permanents on multiple nodes/GPUs on a cluster while handling various matrix types, e.g., real/complex/binary and sparse/dense, etc., with a unique treatment for each type. <span>SUperman</span> run on a single Nvidia A100 GPU is up to 86 × faster than a state-of-the-art parallel algorithm on 44 Intel Xeon cores running at 2.10GHz. Leveraging 192 GPUs, <span>SUperman</span> computes the permanent of a 62 × 62 matrix in 1.63 days, marking the largest reported permanent computation to date.</div><div>PROGRAM SUMMARY</div><div><em>Program Title:</em> <span>SUperman</span></div><div><em>CPC Library link to program files:</em> <span><span>https://doi.org/10.17632/5fhxcvfmrw.1</span><svg><path></path></svg></span></div><div><em>Developer’s repository link:</em> <span><span>https://github.com/SU-HPC/superman</span><svg><path></path></svg></span></div><div><em>Licensing provisions(please choose one):</em> MIT</div><div><em>Programming language:</em> <span>C++</span>, <span>CUDA</span></div><div><em>Nature of problem:</em></div><div>The permanent plays a crucial role in various fields such as quantum computing, statistical physics, combinatorics, and graph theory. Unlike the determinant, computing the permanent is #P-complete [1] and its exact computation has exponential complexity. Even the fastest known algorithms require time that grows exponentially with matrix dimensions, making the problem computationally intractable for large matrices. The state-of-the-art tools leverage supercomputers [2, 3], but there remains a notable gap in publicly available software that exploits modern High-Performance Computing accelerators, such as GPUs. This limitation makes the researchers who require efficient and scalable methods for permanent computation suffer, particularly when dealing with various matrix types (real, complex, binary, sparse, dense) in practical applications.</div><div><em>Solution method:</em> <span>SUperman</span> is a complete open-sourc","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"321 ","pages":"Article 110027"},"PeriodicalIF":3.4,"publicationDate":"2026-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034925","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-15DOI: 10.1016/j.cpc.2026.110026
Jia-Chen Dai, Feng Feng, Ming-Ming Liu
The version 1.2 of the HepLib (a C++Library for computations in High Energy Physics) is presented. HepLib builds on top of other well-established libraries or programs, including GINAC, FLINT, FORM, FIRE, etc., its first version has been released in Comput. Phys. Commun. 265, 107,982 (2021). Here we provide another minor upgraded version 1.2, in which the internal depended libraries or programs are updated to their latest versions, several bugs are fixed, many functional performances are improved, and lots of new features are also introduced. We also carry out experimental tests on the program FIRE, employing FLINT to enhance its performance with multivariate polynomials in the integrate-by-parts (IBP) reduction.
{"title":"HepLib: a C++ library for high energy physics (version 1.2)","authors":"Jia-Chen Dai, Feng Feng, Ming-Ming Liu","doi":"10.1016/j.cpc.2026.110026","DOIUrl":"10.1016/j.cpc.2026.110026","url":null,"abstract":"<div><div>The version <span>1.2</span> of the <span>HepLib</span> (a <span>C++</span> <span>Lib</span>rary for computations in <span>H</span>igh <span>E</span>nergy <span>P</span>hysics) is presented. <span>HepLib</span> builds on top of other well-established libraries or programs, including <span>GINAC</span>, <span>FLINT</span>, <span>FORM</span>, <span>FIRE</span>, <em>etc.</em>, its first version has been released in Comput. Phys. Commun. <strong>265</strong>, 107,982 (2021). Here we provide another minor upgraded version <span>1.2</span>, in which the internal depended libraries or programs are updated to their latest versions, several bugs are fixed, many functional performances are improved, and lots of new features are also introduced. We also carry out experimental tests on the program <span>FIRE</span>, employing <span>FLINT</span> to enhance its performance with multivariate polynomials in the integrate-by-parts (IBP) reduction.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"321 ","pages":"Article 110026"},"PeriodicalIF":3.4,"publicationDate":"2026-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034927","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-14DOI: 10.1016/j.cpc.2026.110034
Kevin Schäfers , Jacob Finkenrath , Michael Günther , Francesco Knechtli
A comprehensive linear stability analysis of force-gradient integrators and their Hessian-free variants is carried out by investigating the harmonic oscillator as a test equation. The analysis reveals that the linear stability of conventional force-gradient integrators and their Hessian-free counterparts coincides. By performing detailed linear stability investigations for the entire family of self-adjoint integrators with up to eleven exponentials per time step, we detect promising integrator variants that are providing a good trade-off between accuracy and numerical stability. Special attention is given to the application of these promising integrator variants within the Hamiltonian Monte Carlo algorithm, particularly in the context of interacting field theories. Simulations for the two-dimensional Schwinger model are conducted to demonstrate that there are no significant differences in the stability domain of a force-gradient integrator and its Hessian-free counterpart. Lattice QCD simulations with two heavy Wilson fermions emphasize that Hessian-free force-gradient integrators with a larger stability threshold allow for a more efficient computational process compared to conventional splitting methods. Furthermore, detailed investigations of the stability threshold are performed by investigating twisted-mass fermions and nested integrators, highlighting the reliability of the linear stability threshold for lattice QCD simulations.
{"title":"Numerical stability of force-gradient integrators and their Hessian-free variants in lattice QCD simulations","authors":"Kevin Schäfers , Jacob Finkenrath , Michael Günther , Francesco Knechtli","doi":"10.1016/j.cpc.2026.110034","DOIUrl":"10.1016/j.cpc.2026.110034","url":null,"abstract":"<div><div>A comprehensive linear stability analysis of force-gradient integrators and their Hessian-free variants is carried out by investigating the harmonic oscillator as a test equation. The analysis reveals that the linear stability of conventional force-gradient integrators and their Hessian-free counterparts coincides. By performing detailed linear stability investigations for the entire family of self-adjoint integrators with up to eleven exponentials per time step, we detect promising integrator variants that are providing a good trade-off between accuracy and numerical stability. Special attention is given to the application of these promising integrator variants within the Hamiltonian Monte Carlo algorithm, particularly in the context of interacting field theories. Simulations for the two-dimensional Schwinger model are conducted to demonstrate that there are no significant differences in the stability domain of a force-gradient integrator and its Hessian-free counterpart. Lattice QCD simulations with two heavy Wilson fermions emphasize that Hessian-free force-gradient integrators with a larger stability threshold allow for a more efficient computational process compared to conventional splitting methods. Furthermore, detailed investigations of the stability threshold are performed by investigating <span><math><mrow><msub><mi>N</mi><mi>f</mi></msub><mo>=</mo><mn>2</mn></mrow></math></span> twisted-mass fermions and nested integrators, highlighting the reliability of the linear stability threshold for lattice QCD simulations.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"321 ","pages":"Article 110034"},"PeriodicalIF":3.4,"publicationDate":"2026-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034920","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-14DOI: 10.1016/j.cpc.2026.110032
R. Tyson, G. Gavalian
Online reconstruction is key for monitoring purposes and real time analysis in High Energy and Nuclear Physics experiments. A necessary component of reconstruction algorithms is particle identification that combines information left by a particle passing through several detector components to identify the particle’s type. Of particular interest to electro-production Nuclear Physics experiments such as CLAS12 is electron identification which is used to trigger data recording. A machine learning approach was developed for CLAS12 to reconstruct and identify electrons by combining raw signals at the data acquisition level from several detector components. This approach achieves an electron identification purity above 75% whilst retaining an efficiency close to 100%. The machine learning tools are capable of running at high rates exceeding the data acquisition rates and will allow electron reconstruction in real-time. This work enhances online analyses and monitoring and can contribute to improved triggering at CLAS12. This machine learning driven approach will also be crucial for experiments aiming to transition to streaming readout operations where online reconstruction will be a key component of the data taking paradigm.
{"title":"A machine learning based approach to online electron reconstruction at CLAS12","authors":"R. Tyson, G. Gavalian","doi":"10.1016/j.cpc.2026.110032","DOIUrl":"10.1016/j.cpc.2026.110032","url":null,"abstract":"<div><div>Online reconstruction is key for monitoring purposes and real time analysis in High Energy and Nuclear Physics experiments. A necessary component of reconstruction algorithms is particle identification that combines information left by a particle passing through several detector components to identify the particle’s type. Of particular interest to electro-production Nuclear Physics experiments such as CLAS12 is electron identification which is used to trigger data recording. A machine learning approach was developed for CLAS12 to reconstruct and identify electrons by combining raw signals at the data acquisition level from several detector components. This approach achieves an electron identification purity above 75% whilst retaining an efficiency close to 100%. The machine learning tools are capable of running at high rates exceeding the data acquisition rates and will allow electron reconstruction in real-time. This work enhances online analyses and monitoring and can contribute to improved triggering at CLAS12. This machine learning driven approach will also be crucial for experiments aiming to transition to streaming readout operations where online reconstruction will be a key component of the data taking paradigm.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"321 ","pages":"Article 110032"},"PeriodicalIF":3.4,"publicationDate":"2026-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034994","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In the framework of the Geant4 toolkit, a new physics process is introduced for the Monte Carlo simulation of quasi-elastic charge exchange reactions of charged pions and kaons on nuclei. In these reactions, neutral mesons are produced. Such process is needed for the detailed simulation of both signal and background reactions in various experimental setups. One of the motivations of this work is a search for rare invisible decays of neutral mesons that could be possible due to interactions with particles of the hypothetical dark sector. In this article, we describe the implementation of the cross sections of charge exchange processes of pions and kaons, the final state generation algorithm and the ways of turning on the processes in the Geant4 application. The validation versus experimental data is discussed.
{"title":"Charge exchange process in Geant4","authors":"A.V. Bagulya , V.M. Grichine , V.N. Ivanchenko , M.M. Kirsanov","doi":"10.1016/j.cpc.2026.110033","DOIUrl":"10.1016/j.cpc.2026.110033","url":null,"abstract":"<div><div>In the framework of the Geant4 toolkit, a new physics process is introduced for the Monte Carlo simulation of quasi-elastic charge exchange reactions of charged pions and kaons on nuclei. In these reactions, neutral mesons are produced. Such process is needed for the detailed simulation of both signal and background reactions in various experimental setups. One of the motivations of this work is a search for rare invisible decays of neutral mesons that could be possible due to interactions with particles of the hypothetical dark sector. In this article, we describe the implementation of the cross sections of charge exchange processes of pions and kaons, the final state generation algorithm and the ways of turning on the processes in the Geant4 application. The validation versus experimental data is discussed.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"321 ","pages":"Article 110033"},"PeriodicalIF":3.4,"publicationDate":"2026-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034922","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-13DOI: 10.1016/j.cpc.2026.110019
Nic Ezzell , Itay Hen
In a typical finite temperature quantum Monte Carlo (QMC) simulation, estimators for simple static observables such as specific heat and magnetization are known. With a great deal of system-specific manual labor, one can sometimes also derive more complicated non-local or even dynamic observable estimators. In contrast, we show that arbitrary static observables can be estimated within the permutation matrix representation (PMR) flavor for any Hamiltonian. We then generalize these results to general imaginary-time correlation functions and non-trivial integrated susceptibilities thereof. We demonstrate the practical versatility of our method by estimating various non-local, random observables for the transverse-field Ising model on a square lattice and a toy random model.
{"title":"Advanced measurement techniques in quantum Monte Carlo: The permutation matrix representation approach","authors":"Nic Ezzell , Itay Hen","doi":"10.1016/j.cpc.2026.110019","DOIUrl":"10.1016/j.cpc.2026.110019","url":null,"abstract":"<div><div>In a typical finite temperature quantum Monte Carlo (QMC) simulation, estimators for simple static observables such as specific heat and magnetization are known. With a great deal of system-specific manual labor, one can sometimes also derive more complicated non-local or even dynamic observable estimators. In contrast, we show that arbitrary static observables can be estimated within the permutation matrix representation (PMR) flavor for any Hamiltonian. We then generalize these results to general imaginary-time correlation functions and non-trivial integrated susceptibilities thereof. We demonstrate the practical versatility of our method by estimating various non-local, random observables for the transverse-field Ising model on a square lattice and a toy random model.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"321 ","pages":"Article 110019"},"PeriodicalIF":3.4,"publicationDate":"2026-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034995","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-13DOI: 10.1016/j.cpc.2026.110028
José Alfonso Pinzón Escobar , Markus Mühlhäußer , Hans-Joachim Bungartz , Philipp Neumann
In this work, algorithms for the parallel computation of three-body interactions in molecular dynamics are developed. While traversals for the computation of pair interactions are readily available in the literature, here, such traversals are extended to allow for the computation between molecules stored across three cells. A general framework for the computation of three-body interactions in linked cells is described, and then used to implement the corresponding traversals. In addition, our analysis is combined with the commonly used cutoff conditions, because they influence the total workload of the computation of interactions. The combinations between traversals and truncation conditions are validated using the well-known Lennard-Jones fluid. Validation case studies are taken from the literature and configured into homogeneous and inhomogeneous scenarios. Finally, strong scalability and performance in terms of molecule updates are measured at node-level.
{"title":"Linked cell traversal algorithms for three-Body interactions in molecular dynamics","authors":"José Alfonso Pinzón Escobar , Markus Mühlhäußer , Hans-Joachim Bungartz , Philipp Neumann","doi":"10.1016/j.cpc.2026.110028","DOIUrl":"10.1016/j.cpc.2026.110028","url":null,"abstract":"<div><div>In this work, algorithms for the parallel computation of three-body interactions in molecular dynamics are developed. While traversals for the computation of pair interactions are readily available in the literature, here, such traversals are extended to allow for the computation between molecules stored across three cells. A general framework for the computation of three-body interactions in linked cells is described, and then used to implement the corresponding traversals. In addition, our analysis is combined with the commonly used cutoff conditions, because they influence the total workload of the computation of interactions. The combinations between traversals and truncation conditions are validated using the well-known Lennard-Jones fluid. Validation case studies are taken from the literature and configured into homogeneous and inhomogeneous scenarios. Finally, strong scalability and performance in terms of molecule updates are measured at node-level.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"321 ","pages":"Article 110028"},"PeriodicalIF":3.4,"publicationDate":"2026-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145974177","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-11DOI: 10.1016/j.cpc.2026.110025
Yongsen He , Rui Wang , Yanming Wang , Siyu Liu
Numerical modelling of solution-based laser-induced synthesis (LIS) remains challenging due to the presence of strongly coupled multiphysics processes operating across broad temporal and spatial scales, from ultrafast nanosecond laser heating to macroscopic material deposition on the order of seconds. To address the computational cost of single-scale simulations, this study proposes a multiscale Lattice Boltzmann Method (LBM) framework based on implementation of information transfer via moment-space projection, which reconstructs distribution functions using a pseudo-inverse operator to effectively filter high-order non-equilibrium noise at grid interfaces. Furthermore, a subcycling strategy is employed to enforce consistent dimensionless transport parameters across subdomains, eliminating the need for explicit temporal interpolation. Validation through Von Neumann analysis and lid-driven cavity benchmarks confirms the method’s unconditional linear stability and second-order spatial accuracy. When applied to the LIS process, the framework successfully couples thermal, hydrodynamic, and chemical fields, achieving a 91.9% reduction in lattice count and an 88.9% reduction in CPU time compared to uniform single-scale LBM, without compromising physical fidelity. This work provides a scalable and efficient approach for simulating additive manufacturing processes characterized by inherent spatiotemporal disparities spanning multiple orders of magnitude.
{"title":"A multiscale lattice Boltzmann framework based on moment-space information transfer: Application to laser-induced synthesis","authors":"Yongsen He , Rui Wang , Yanming Wang , Siyu Liu","doi":"10.1016/j.cpc.2026.110025","DOIUrl":"10.1016/j.cpc.2026.110025","url":null,"abstract":"<div><div>Numerical modelling of solution-based laser-induced synthesis (LIS) remains challenging due to the presence of strongly coupled multiphysics processes operating across broad temporal and spatial scales, from ultrafast nanosecond laser heating to macroscopic material deposition on the order of seconds. To address the computational cost of single-scale simulations, this study proposes a multiscale Lattice Boltzmann Method (LBM) framework based on implementation of information transfer via moment-space projection, which reconstructs distribution functions using a pseudo-inverse operator to effectively filter high-order non-equilibrium noise at grid interfaces. Furthermore, a <span><math><mrow><mn>1</mn><mo>:</mo><msup><mrow><mi>r</mi></mrow><mn>2</mn></msup></mrow></math></span> subcycling strategy is employed to enforce consistent dimensionless transport parameters across subdomains, eliminating the need for explicit temporal interpolation. Validation through Von Neumann analysis and lid-driven cavity benchmarks confirms the method’s unconditional linear stability and second-order spatial accuracy. When applied to the LIS process, the framework successfully couples thermal, hydrodynamic, and chemical fields, achieving a 91.9% reduction in lattice count and an 88.9% reduction in CPU time compared to uniform single-scale LBM, without compromising physical fidelity. This work provides a scalable and efficient approach for simulating additive manufacturing processes characterized by inherent spatiotemporal disparities spanning multiple orders of magnitude.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"321 ","pages":"Article 110025"},"PeriodicalIF":3.4,"publicationDate":"2026-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145974175","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}