Computer Physics Communications最新文献

{"title":"FeynRules implementation of the minimal Stueckelberg extension of the SM","authors":"Abdelkader Yanallah","doi":"10.1016/j.cpc.2025.109830","DOIUrl":"10.1016/j.cpc.2025.109830","url":null,"abstract":"<div><div>We implement the Stueckelberg minimal extension of the standard model for the <span><math><msup><mrow><mi>Z</mi></mrow><mrow><mo>′</mo></mrow></msup></math></span> boson within a FeynRules model file. With the FeynRules package, we use the fields belonging to the representation of the Lorentz and minimally extended gauge symmetries and the BRST symmetry to construct the entire Lagrangian. The package permitted us to reduce the parameter number of the model and the computation of the mass spectrum. We obtained Feynman's rules for all vertices, followed by the decay widths of the massive particles. For the validation procedure, we focused first on the induction of the <span><math><msup><mrow><mi>Z</mi></mrow><mrow><mo>′</mo></mrow></msup></math></span> mass range from its decay widths at the tree level for several values of the model parameters. After exporting the model to the FeynArts and FeynCalc packages for semi-automatic computation, the second validation concerned the study of the scattering processes <span><math><mi>e</mi><mo>+</mo><msub><mrow><mi>ν</mi></mrow><mrow><mi>μ</mi></mrow></msub><mo>→</mo><mi>e</mi><mo>+</mo><msub><mrow><mi>ν</mi></mrow><mrow><mi>μ</mi></mrow></msub></math></span>, where the total cross-section is obtained and discussed. In the last validation test, we evaluated the amplitude of one triangular loop diagram with three identical legs. We studied the process <span><math><msup><mrow><mi>Z</mi></mrow><mrow><mo>′</mo></mrow></msup><mo>→</mo><msup><mrow><mi>Z</mi></mrow><mrow><mo>′</mo></mrow></msup><mo>+</mo><msup><mrow><mi>Z</mi></mrow><mrow><mo>′</mo></mrow></msup></math></span> and <span><math><mi>Z</mi><mo>→</mo><mi>Z</mi><mo>+</mo><mi>Z</mi></math></span> as samples, and we established their amplitude cancellation conditions.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"317 ","pages":"Article 109830"},"PeriodicalIF":3.4,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145019627","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}

{"title":"YAM2 2.0: Yet another M2 with on-shell mass constraints and beyond","authors":"Chan Beom Park","doi":"10.1016/j.cpc.2025.109835","DOIUrl":"10.1016/j.cpc.2025.109835","url":null,"abstract":"<div><div>We present a new version of YAM2 (“Yet Another <span><math><msub><mrow><mi>M</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> calculator”), a C++ library for computing the <span><math><msub><mrow><mi>M</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> class of kinematic variables widely used in collider phenomenology with invisible particles. The main upgrade is the incorporation of new kinematic constraints: on-shell mass conditions implemented as equality constraints and vertex-reconstruction information as inequality constraints. The former enables precise treatment of the antler decay topology and generalizations such as <span><math><msub><mrow><mi>M</mi></mrow><mrow><mn>2</mn><mrow><mi>Cons</mi></mrow></mrow></msub></math></span>-like variables, while the latter extends applicability to cases where parent-particle flight directions can be inferred. Both extensions are implemented and validated within the sequential quadratic programming framework, ensuring robust performance in large-scale Monte Carlo studies. Additional improvements include CMake build support, extended example codes, and general code optimizations. With these updates, YAM2 2.0 provides a more versatile and user-friendly toolkit for collider analyses at both hadron and lepton colliders.</div></div><div><h3>New version program summary</h3><div><em>Program Title:</em> YAM2</div><div><em>CPC Library link to program files:</em> <span><span>https://doi.org/10.17632/4g7wfd5fpb.2</span><svg><path></path></svg></span></div><div><em>Developer's repository link:</em> <span><span>https://github.com/cbpark/YAM2</span><svg><path></path></svg></span></div><div><em>Licensing provisions:</em> BSD 3-clause</div><div><em>Programming language:</em> C++</div><div><em>Journal reference of previous version:</em> Comput. Phys. Commun. 264 (2021) 107967</div><div><em>Does the new version supersede the previous version?:</em> Yes</div><div><em>Reasons for the new version:</em> YAM2 2.0 incorporates recent theoretical advances in <span><math><msub><mrow><mi>M</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> variables, including on-shell mass and vertex-reconstruction constraints, to ensure consistency with the latest developments in the field. In parallel, user-driven improvements such as CMake support, example codes, ROOT integration, and performance optimizations enhance usability and portability. These updates make the package both more powerful and easier to use for collider analyses at hadron and lepton colliders.</div><div><em>Summary of revisions:</em> One of the main enhancements in the present version is the incorporation of additional kinematic constraints into the <span><math><msub><mrow><mi>M</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> variables: on-shell mass conditions implemented as equality constraints and vertex-reconstruction information realized as inequality constraints. The on-shell mass condition is particularly relevant for handling th","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"317 ","pages":"Article 109835"},"PeriodicalIF":3.4,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145019630","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}

{"title":"CONFLUX: A standardized framework to calculate reactor antineutrino flux","authors":"Xianyi Zhang ,&nbsp;Anosh Irani ,&nbsp;Michael P. Mendenhall ,&nbsp;Nathan Rybicki ,&nbsp;Leendert Hayen ,&nbsp;Nathaniel Bowden ,&nbsp;Patrick Huber ,&nbsp;Bryce Littlejohn ,&nbsp;Sandra Bogetic","doi":"10.1016/j.cpc.2025.109831","DOIUrl":"10.1016/j.cpc.2025.109831","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Nuclear fission reactors are abundant sources of antineutrinos for neutrino physics experiments. The flux and spectrum of antineutrinos emitted by a reactor can indicate its activity and composition, suggesting potential applications of neutrino measurements beyond fundamental scientific studies that may be valuable to society. The utility of reactor antineutrinos for applications and fundamental science is dependent on the availability of precise predictions of these emissions. For example, in the last decade, disagreements between reactor antineutrino measurements and models have inspired revision of reactor antineutrino calculations and standard nuclear databases as well as searches for new fundamental particles not predicted by the Standard Model of particle physics. Past predictions and descriptions of the methods used to generate them are documented to varying degrees in the literature, with different modeling teams incorporating a range of methods, input data, and assumptions. The resulting difficulty in accessing or reproducing past models and reconciling results from differing approaches complicates the future study and application of reactor antineutrinos. The CONFLUX (Calculation Of Neutrino FLUX) software framework is a neutrino prediction tool built with the goal of simplifying, standardizing, and democratizing the process of reactor antineutrino flux calculations. CONFLUX includes three primary methods for calculating the antineutrino emissions of nuclear reactors or individual beta decays that incorporate common nuclear data and beta decay theory. The software is prepackaged with the current nuclear databases, including ENDF.B/VIII, JEFF-3.3, and ENSDF, and it includes the capability to predict time-dependent reactor emissions, adjust nuclear database or beta decay inputs/assumptions, and propagate related sources of uncertainty. This paper describes the CONFLUX software structure, details the methods used for flux and spectrum calculations, and provides examples of potential use cases.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;&lt;h3&gt;Program summary&lt;/h3&gt;&lt;div&gt;&lt;em&gt;Program Title:&lt;/em&gt; CONFLUX&lt;/div&gt;&lt;div&gt;&lt;em&gt;CPC Library link to program files:&lt;/em&gt; &lt;span&gt;&lt;span&gt;https://doi.org/10.17632/hvkr4bff8v.1&lt;/span&gt;&lt;svg&gt;&lt;path&gt;&lt;/path&gt;&lt;/svg&gt;&lt;/span&gt;&lt;/div&gt;&lt;div&gt;&lt;em&gt;Developer's repository link:&lt;/em&gt; &lt;span&gt;&lt;span&gt;https://github.com/CNFLUX/conflux&lt;/span&gt;&lt;svg&gt;&lt;path&gt;&lt;/path&gt;&lt;/svg&gt;&lt;/span&gt;&lt;/div&gt;&lt;div&gt;&lt;em&gt;Licensing provisions:&lt;/em&gt; MIT&lt;/div&gt;&lt;div&gt;&lt;em&gt;Programming language:&lt;/em&gt; Python, C++&lt;/div&gt;&lt;div&gt;&lt;em&gt;Nature of problem:&lt;/em&gt; The reactor antineutrino flux were calculated with various nuclear theories of beta-decay and different nuclear databases. The prediction of neutrino produced from nuclear reactors was hard to repeat, or used for in reactor-specific models. Calculations of the covariance among fission products and beta decay branches need more standard approaches.&lt;/div&gt;&lt;div&gt;&lt;em&gt;Solution method:&lt;/em&gt; We implement the CONFLUX software framework to standardize and simplify the calc","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"317 ","pages":"Article 109831"},"PeriodicalIF":3.4,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145095834","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}

{"title":"A Lattice Boltzmann method for free surface flows over partially submerged structures","authors":"Baoming Guo ,&nbsp;Jianping Meng ,&nbsp;Zhihua Xie ,&nbsp;Dezhi Ning ,&nbsp;Shunqi Pan","doi":"10.1016/j.cpc.2025.109852","DOIUrl":"10.1016/j.cpc.2025.109852","url":null,"abstract":"<div><div>The Lattice Boltzmann method (LBM) has been extensively developed to efficiently simulate free surface flows and interactions between single-phase flows and fully immersed structures. However, few studies have focused on modelling partially submerged structures, particularly on accurately evaluating their hydrodynamic forces under gravity and wave dynamic conditions. To advance the application of LBM in this area, this study presents a dynamic-pressure Lattice Boltzmann model tailored for simulating partially submerged stationary structures in free surface flows. In the free surface section, the volume-of-fluid method is implemented and the advection of volume fraction is governed by the streaming of intrinsic density distribution functions. For the fluid-structure interface, an interpolated bounce-back scheme is imposed on the no-slip fluid-structure boundary and an improved momentum exchange method is employed to assess the fluid loads, accounting for the effects of gravity and external sources. This paper details the implementation of modelling framework and presents the outcomes of five benchmark simulations conducted for model verification and validation. These cases include flows over a circular cylinder and a square cylinder, Rider-Kothe single vortex evolution, dam-break flows, and wave impact on two partially submerged fixed boxes. The developed numerical model yields satisfactory agreement with experimental and numerical results in terms of the hydrodynamic force evaluation and free surface deformation. The final case demonstrates the capability of the LBM model in investigating frequency response of wave impact on partially submerged structures, highlighting its potential for broader applications in coastal and ocean engineering.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"317 ","pages":"Article 109852"},"PeriodicalIF":3.4,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145046039","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}

{"title":"The non-SUSY orbifolder: A tool to build promising non-supersymmetric string models","authors":"Enrique Escalante-Notario ,&nbsp;Ricardo Pérez-Martínez ,&nbsp;Saúl Ramos-Sánchez ,&nbsp;Patrick K.S. Vaudrevange","doi":"10.1016/j.cpc.2025.109829","DOIUrl":"10.1016/j.cpc.2025.109829","url":null,"abstract":"<div><div>We introduce the <span>non-SUSY orbifolder</span>, which is a program developed in <span>C++</span>that computes the low-energy effective theory of non-supersymmetric heterotic orbifold compactifications. The program includes routines to compute the massless spectrum, to automatically generate large sets of orbifold models, to identify phenomenologically interesting models (e.g. models sharing features of the Standard Model (SM) or Grand Unified Theories (GUT)) and to analyze their vacuum-configurations.</div></div><div><h3>Program summary</h3><div><em>Program Title:</em> <span>non-SUSY orbifolder</span></div><div><em>CPC Library link to program files:</em> <span><span>https://doi.org/10.17632/gkjrn42xvt.1</span><svg><path></path></svg></span></div><div><em>Developer's repository link:</em> <span><span>https://github.com/StringsIFUNAM/nonSUSYorbifolder</span><svg><path></path></svg></span></div><div><em>Licensing provisions:</em> GPLv3</div><div><em>Programming language:</em> C++</div><div><em>External libraries:</em> Boost, GSL, Readline</div><div><em>Nature of problem:</em> Calculating the low-energy spectrum of non-supersymmetric heterotic orbifold compactifications.</div><div><em>Solution method:</em> Quadratic equations on a lattice; representation theory; polynomial algebra.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"317 ","pages":"Article 109829"},"PeriodicalIF":3.4,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145019628","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}

{"title":"NGAMMA: A Monte Carlo generator for multiphoton production in e+e− annihilation","authors":"L.V. Kardapoltsev ,&nbsp;N.A. Melnikova","doi":"10.1016/j.cpc.2025.109826","DOIUrl":"10.1016/j.cpc.2025.109826","url":null,"abstract":"<div><div>We present the NGAMMA Monte Carlo event generator for QED processes of <span><math><msup><mrow><mi>e</mi></mrow><mrow><mo>+</mo></mrow></msup><msup><mrow><mi>e</mi></mrow><mrow><mo>−</mo></mrow></msup></math></span> annihilation into a multiphoton final state, <span><math><msup><mrow><mi>e</mi></mrow><mrow><mo>+</mo></mrow></msup><msup><mrow><mi>e</mi></mrow><mrow><mo>−</mo></mrow></msup><mo>→</mo><mi>N</mi><mi>γ</mi><mo>(</mo><mi>N</mi><mo>≥</mo><mn>2</mn><mo>)</mo></math></span>. These processes are an important source of background in the study of <span><math><msup><mrow><mi>e</mi></mrow><mrow><mo>+</mo></mrow></msup><msup><mrow><mi>e</mi></mrow><mrow><mo>−</mo></mrow></msup><mo>→</mo></math></span><em>hadrons</em> processes with a multiphoton final state, especially for experiments at low energy <span><math><msup><mrow><mi>e</mi></mrow><mrow><mo>+</mo></mrow></msup><msup><mrow><mi>e</mi></mrow><mrow><mo>−</mo></mrow></msup></math></span> colliders like SND, CMD-3, KLOE and for the BESIII experiment. For generation, NGAMMA exploits the exact tree-level amplitude.</div></div><div><h3>Program summary</h3><div><em>Program Title:</em> NGAMMA</div><div><em>CPC Library link to program files:</em> <span><span>https://doi.org/10.17632/rj9ntc7tzn.1</span><svg><path></path></svg></span></div><div><em>Developer's repository link:</em> <span><span>https://git.inp.nsk.su/ngamma/ngamma</span><svg><path></path></svg></span></div><div><em>Licensing provisions:</em> LGPL</div><div><em>Programming language:</em> C++</div><div><em>Nature of problem:</em> The NGAMMA generator was developed to simulate the background for <span><math><msup><mrow><mi>e</mi></mrow><mrow><mo>+</mo></mrow></msup><msup><mrow><mi>e</mi></mrow><mrow><mo>−</mo></mrow></msup><mo>→</mo></math></span><em>hadrons</em> processes with a multiphoton final state coming from the QED processes <span><math><msup><mrow><mi>e</mi></mrow><mrow><mo>+</mo></mrow></msup><msup><mrow><mi>e</mi></mrow><mrow><mo>−</mo></mrow></msup><mo>→</mo><mi>N</mi><mi>γ</mi><mo>(</mo><mi>N</mi><mo>≥</mo><mn>2</mn><mo>)</mo></math></span>.</div><div><em>Solution method:</em> Events consisting of momenta of the outgoing particles are generated by Monte Carlo methods. The generated events are distributed according to the exact tree-level cross section [1].</div></div><div><h3>References</h3><div><ul><li><span>[1]</span><span><div>R. Kleiss, W.J. Stirling, Phys. Lett. B 179 (1986) 159–163.</div></span></li></ul></div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"317 ","pages":"Article 109826"},"PeriodicalIF":3.4,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144989276","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}

{"title":"Construction and analysis of guiding center distributions for tokamak plasmas with ambient radial electric field","authors":"Andreas Bierwage ,&nbsp;Philipp Lauber ,&nbsp;Noriyoshi Nakajima ,&nbsp;Kouji Shinohara ,&nbsp;Guillaume Brochard ,&nbsp;Young-chul Ghim ,&nbsp;Wonjun Lee ,&nbsp;Akinobu Matsuyama ,&nbsp;Shuhei Sumida ,&nbsp;Hao Yang ,&nbsp;Masatoshi Yagi","doi":"10.1016/j.cpc.2025.109823","DOIUrl":"10.1016/j.cpc.2025.109823","url":null,"abstract":"<div><div>The contribution of a time-independent toroidally-symmetric radial electric field <span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>r</mi></mrow></msub></math></span> is implemented in <span>VisualStart</span> (Bierwage et al. (2022) <span><span>[21]</span></span>), a code whose purposes include the construction of guiding center (GC) drift orbit databases for the study of plasma instabilities in tokamaks. <span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>r</mi></mrow></msub></math></span> alters the transit frequencies and orbit shapes of charged particles, and it shifts the trapped-passing boundary, especially in the thermal part of the velocity distribution. <span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>r</mi></mrow></msub></math></span> can also affect fast particle resonances in the kHz frequency range. Here, KSTAR, JT-60U and ITER tokamak cases are used as working examples to test our methods. In the course of our detailed consistency checks, we unravel how nonuniformities in the moments of a GC distribution emerge from the collection of individual GC orbits. We also discuss technical and practical issues connected with <span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>r</mi></mrow></msub></math></span>, two of which shall be emphasized here: First, the GC orbit space is sampled in the magnetic midplane as before, and we find that, in the presence of <span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>r</mi></mrow></msub></math></span>, midplane-based coordinates are not only equivalent but superior to conventional constants of motion, allowing to attain high numerical accuracy and efficiency with a relatively simple mesh. Second, the periodic parallel acceleration and deceleration of GCs via the mirror force is modulated by <span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>r</mi></mrow></msub></math></span>. Although its poloidal transit (bounce) average is zero, this parallel electric acceleration gives rise to a reference point bias: When measured at fixed GC launch coordinates, the toroidal transit frequency of passing orbits acquires an apparent <span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>r</mi></mrow></msub></math></span>-dependence, which can cause confusion.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"317 ","pages":"Article 109823"},"PeriodicalIF":3.4,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145010265","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}

{"title":"AAVDP: Atomistic analyzer of virtual diffraction patterns from incident X-rays, neutrons, and electrons","authors":"Y. Zhang ,&nbsp;Z.R. Liu ,&nbsp;D. Legut ,&nbsp;R.F. Zhang","doi":"10.1016/j.cpc.2025.109845","DOIUrl":"10.1016/j.cpc.2025.109845","url":null,"abstract":"<div><div>Integrated computational materials engineering (ICME) has become a cornerstone for modern intelligent approaches, accelerating the discovery and design of new materials by providing extensive datasets. To support this, we have developed a straightforward and efficient command-line program named AAVDP (Atomistic Analyzer of Virtual Diffraction Patterns) for high-throughput (HT) virtual diffraction, structural analysis, and in situ visualization of various atomic configurations. AAVDP has integrated a comprehensive suite of virtual diffraction methods, spanning from X-ray diffraction (XRD), neutron diffraction (NED), kinematic electron diffraction (KED), and dynamical electron diffraction (DED), to both kinematic and dynamical Kikuchi diffractions (KKD and DKD), making it a versatile tool for researching crystalline and defective structures at atomic scale. Furthermore, AAVDP provides statistical tools, including the radial distribution function (RDF) and the static structure factor (SSF), which are crucial for understanding amorphous and liquid systems. As a command-line program, AAVDP allows for the customization of complex workflows and the extraction of high-volume statistical results with minimal scripting efforts. The program’s functionality and efficiency have been rigorously validated through a series of critical evaluations and tests, which empower users to delve deeper into the intricate diffraction behaviors and diverse material structures.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"317 ","pages":"Article 109845"},"PeriodicalIF":3.4,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145046040","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}

{"title":"VirtualFluids – open source parallel LBM solver","authors":"Martin Geier,&nbsp;Konstantin Kutscher,&nbsp;Martin Schönherr,&nbsp;Anna Wellmann,&nbsp;Sören Peters,&nbsp;Hussein Alihussein,&nbsp;Jan Linxweiler,&nbsp;Manfred Krafczyk","doi":"10.1016/j.cpc.2025.109810","DOIUrl":"10.1016/j.cpc.2025.109810","url":null,"abstract":"<div><div>This paper accompanies the publication of the open source lattice Boltzmann solver <span>VirtualFluids</span> [<span><span>DOI: 10.5281/zenodo.10283048</span><svg><path></path></svg></span>]. Key features of <span>VirtualFluids</span> are the cumulant collision operator, the ability to run multi-scale simulations based on compact interpolation grid refinement and its implementations for both GPU and massively parallel CPU systems. The differences in data structure for the different systems are explained in detail.</div></div><div><h3>PROGRAM SUMMARY</h3><div><em>Program Title:</em> <span>VirtualFluids</span></div><div><em>CPC Library link to program files:</em> <span><span>https://doi.org/10.17632/tfzdnz7vwx.1</span><svg><path></path></svg></span></div><div><em>Developer's repository link:</em> <span><span>https://git.rz.tu-bs.de/irmb/VirtualFluids.git</span><svg><path></path></svg></span></div><div><em>Licensing provisions:</em> GPLv3</div><div><em>Programming language:</em> C++, C, Cuda, Python, CMake</div><div><em>Nature of problem:</em> High resolution transient computational fluid dynamics with applications in urban and environmental flows, wind engineering, porous materials, aero-acoustics etc. is implemented in a sustainable software environment.</div><div><em>Solution method:</em> Fluid flow is simulated with the super-convergent cumulant lattice Boltzmann method with compact interpolation grid refinement. The software is designed for massively parallel computation on various computer architectures, ranging from desktop computers to high performance clusters. GPU computation is enabled by a CUDA simulation kernel. A sustainable code basis is obtained through continuous integration and a wide range of tests i.e. unit tests, regression test, etc.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"317 ","pages":"Article 109810"},"PeriodicalIF":3.4,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145010266","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}

{"title":"PySTH: A Python program for calculating and analyzing theoretical solar-to-hydrogen efficiency","authors":"Quan Li ,&nbsp;Maoxiang Tao ,&nbsp;Yuxian Liu ,&nbsp;Hao Huang ,&nbsp;Qian Li ,&nbsp;Xiaojun Zhu","doi":"10.1016/j.cpc.2025.109822","DOIUrl":"10.1016/j.cpc.2025.109822","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Solar-to-hydrogen (STH) efficiency is a key metric for evaluating the economic feasibility of hydrogen production via solar-driven water splitting. However, accurately calculating theoretical STH efficiency remains challenging due to the complexity of the underlying integrals and the presence of multiple interdependent material parameters, which hampers computational efficiency and reproducibility. In this work, we introduce PySTH, a Python-based command-line program designed to enable rapid and reliable computation and intuitive visualization of theoretical STH efficiencies for two-dimensional photocatalysts under various sets of material property parameters. All required parameters are derived from first-principles calculations. The program supports four distinct photocatalytic systems: conventional photocatalysts, Janus materials, Z-scheme heterojunctions, and Janus Z-scheme systems. PySTH also generates high-resolution efficiency maps that reveal how the interplay among different material parameters affects STH efficiency, thereby offering valuable insights into synergistic optimization strategies. A series of benchmark examples demonstrate the accuracy, versatility, and practical utility of the program in theoretical photocatalysis research.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;&lt;h3&gt;Program summary&lt;/h3&gt;&lt;div&gt;&lt;em&gt;Program Title:&lt;/em&gt; PySTH&lt;/div&gt;&lt;div&gt;&lt;em&gt;CPC Library link to program files:&lt;/em&gt; &lt;span&gt;&lt;span&gt;https://doi.org/10.17632/jxc5j8vtvb.1&lt;/span&gt;&lt;svg&gt;&lt;path&gt;&lt;/path&gt;&lt;/svg&gt;&lt;/span&gt;&lt;/div&gt;&lt;div&gt;&lt;em&gt;Developer's repository link:&lt;/em&gt; &lt;span&gt;&lt;span&gt;https://github.com/Quanli2022/PySTH&lt;/span&gt;&lt;svg&gt;&lt;path&gt;&lt;/path&gt;&lt;/svg&gt;&lt;/span&gt;&lt;/div&gt;&lt;div&gt;&lt;em&gt;Licensing provisions:&lt;/em&gt; MIT license&lt;/div&gt;&lt;div&gt;&lt;em&gt;Programming language:&lt;/em&gt; Python3&lt;/div&gt;&lt;div&gt;&lt;em&gt;Nature of problem:&lt;/em&gt; Theoretical solar-to-hydrogen (STH) efficiency is a widely adopted descriptor for assessing the performance of 2D photocatalysts in solar-driven water-splitting applications targeted at hydrogen production. However, accurate evaluation of theoretical STH efficiency remains challenging due to complex integral formulations, multiple input parameters, and the absence of standardized computational tools. Moreover, the combined influence of these parameters on STH efficiency is not yet fully understood.&lt;em&gt;Solution method:&lt;/em&gt; PySTH enables users to compute theoretical STH efficiencies by selecting the photocatalyst type and providing key electronic property parameters (e.g., band-edge potentials and vacuum level difference). The program performs spectral integration using AM1.5G data and outputs both pH-dependent efficiency curves and STH efficiency maps to visualize the effects of synergistic parameter variations.&lt;/div&gt;&lt;div&gt;&lt;em&gt;Additional comments including restrictions and unusual features:&lt;/em&gt; All efficiency calculations in PySTH are based on the AM1.5G solar spectrum. The software supports four classes of 2D materials: conventional photocatalysts, Janus materials, Z-scheme heterojunctions, and Janus Z-scheme sy","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"317 ","pages":"Article 109822"},"PeriodicalIF":3.4,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144922889","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}