Computer Physics Communications最新文献_第5页

Digifrac: Reconstruction and quantification of discrete fractures in rocks using micro-CT images 用微ct图像重建和量化岩石中的离散裂缝

IF 3.4 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications

Pub Date : 2026-03-01 Epub Date: 2025-11-21 DOI: 10.1016/j.cpc.2025.109962

Lianhe Sun , Bin Wang , Yaochen Zhang , Jiacheng Jin , Zelong Mao , Haizhu Wang , Mao Sheng , Bing Yang , Sergey Stanchits , Alexey Cheremisin

Fractures in rock masses are a central focus in research areas such as unconventional energy extraction, nuclear waste disposal, and carbon sequestration. Laboratory investigations of fracture parameters are essential for optimizing field operations. In recent years, CT scanning has emerged as a widely adopted non-destructive inspection technique. However, existing methods for post-processing CT scan data face persistent challenges in achieving high accuracy and efficiency. To address these challenges, we propose a novel Python-based post-processing framework that integrates a slice-by-slice thinning algorithm, local thickness computation, and point cloud data processing techniques. This framework enables precise characterization of fractured digital rocks by quantifying fracture width distribution and fracture surface orientation, alongside standard structural evaluation metrics such as the fractal dimension, volume ratio, and the H-index. Its feasibility, accuracy, and flexibility are validated through analyses of diverse fracturing samples, including fluid-fractured samples, shear-induced fracture samples, and samples containing multiple secondary fractures. PROGRAM SUMMARY Program title:Digifrac CPC Library link to program files: https://10.17632/hcynpd9hf4.1 Developer’s repository link: https://github.com/BinWang0213/DigiFrac Licensing provisions: GPLv3 Programming language: Python Nature of problem: This program quantitatively calculates the three-dimensional structural parameters of fracture networks in rocks based on CT scan data. In addition to basic parameters such as fractal dimension, fracture volume, and surface area, it also provides accurate determinations of fracture width distribution and fracture surface orientation. Solution method: The random forest algorithm is employed to improve the accuracy of CT data segmentation, while a slice-by-slice thinning algorithm is used to extract the fracture medial surface, thereby enhancing the precision of fracture aperture distribution calculations. Furthermore, the three-dimensional orientation distribution of fractures is determined from the 3D point cloud data of the extracted medial surface.

岩体裂缝是非常规能源开采、核废料处理和碳封存等研究领域的中心焦点。裂缝参数的实验室研究对于优化现场作业至关重要。近年来，CT扫描已成为一种被广泛采用的无损检测技术。然而，现有的CT扫描数据后处理方法在实现高精度和高效率方面面临着持续的挑战。为了解决这些挑战，我们提出了一种新的基于python的后处理框架，该框架集成了逐片细化算法、局部厚度计算和点云数据处理技术。该框架通过量化裂缝宽度分布和裂缝面方向，以及分形维数、体积比和h指数等标准结构评价指标，能够精确表征裂缝性数字岩石。通过对不同压裂样品的分析，包括流体压裂样品、剪切诱导裂缝样品和含有多个次生裂缝的样品，验证了该方法的可行性、准确性和灵活性。程序名称：Digifrac CPC Library链接到程序文件：https://10.17632/hcynpd9hf4.1开发者库链接：https://github.com/BinWang0213/DigiFrac许可条款：GPLv3编程语言：Python问题性质：该程序根据CT扫描数据定量计算岩石裂缝网络的三维结构参数。除了分形维数、裂缝体积和表面积等基本参数外，还可以准确确定裂缝宽度分布和裂缝面方向。解决方法：采用随机森林算法提高CT数据分割精度，同时采用逐片细化算法提取裂缝内侧面，提高裂缝孔径分布计算精度。利用提取的内表面三维点云数据确定裂缝的三维方位分布。

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引用次数: 0

Corrigendum to “SimpleBounce: A simple package for the false vacuum decay” [Computer Physics Communications 258 (2021) 107566] “SimpleBounce：一个简单的假真空衰减包”的更正[计算机物理通信258 (2021)107566]

IF 3.4 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications

Pub Date : 2026-03-01 Epub Date: 2025-12-27 DOI: 10.1016/j.cpc.2025.110006

Ryosuke Sato

引用次数: 0

QR2-code: An open-source program for double resonance Raman spectra QR2-code：双共振拉曼光谱的开源程序

IF 3.4 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications

Pub Date : 2026-03-01 Epub Date: 2025-12-20 DOI: 10.1016/j.cpc.2025.110005

Jianqi Huang , Renhui Liu , Ye Zhang , Nguyen Tuan Hung , Huaihong Guo , Riichiro Saito , Teng Yang

We present an open-source program QR²-code that computes double-resonance Raman (DRR) spectra using first-principles calculations. QR²-code can calculate not only two-phonon DRR spectra but also single-resonance Raman spectra and defect-induced DRR spectra. For defect-induced DRR spectra, we simply assume that the electron-defect matrix element of elastic scattering is a constant. Hands-on tutorials for graphene are given to show how to run QR²-code for single-resonance, double-resonance, and defect-induced Raman spectra. We also compare the single-resonance Raman spectra by QR²-code with that by QERaman code. In QR²-code, the Raman spectrum is calculated by the time-dependent perturbation theory, in which the energy dispersions of electron and phonon are taken from Quantum ESPRESSO (QE) code and the electron-phonon matrix element is obtained from the modified Electron-Phonon-Wannier (EPW) code. All codes, examples, and scripts are available on the GitHub repository.

Program Summary

Program Title: QR²-code

CPC Library link to program files: https://doi.org/10.17632/vstc3hx5bs.1

Developer’s repository link: https://github.com/JoeyyHuang/QR2-code

Licensing provisions: GNU General Public Licence 3.0

Programming language: Fortran

External routines: Quantum ESPRESSO v7.3.1, EPW v5.8.1

Nature of problem:Single-resonance, double-resonance, and defect-induced Raman spectra with first-principles calculations.

Solution method:The Raman spectrum is calculated by the time-dependent perturbation theory, in which the energy dispersions of electron and phonon and electron-phonon matrix elements are obtained from the Quantum ESPRESSO and modified EPW codes. Supplementary material: http://qr2-code.com

我们提出了一个开源程序QR2-code，计算双共振拉曼（DRR）光谱使用第一性原理计算。qr2码不仅可以计算双声子DRR谱，还可以计算单共振拉曼谱和缺陷诱导DRR谱。对于缺陷诱导的DRR光谱，我们简单地假设弹性散射的电子缺陷矩阵元素是常数。石墨烯的动手教程给出了显示如何运行qr2代码的单共振，双共振，和缺陷诱导的拉曼光谱。我们还比较了qr2码和QERaman码的单共振拉曼光谱。在qr2码中，利用时变微扰理论计算拉曼谱，其中电子和声子的能量色散取自Quantum ESPRESSO （QE）码，电子-声子-万尼尔（EPW）码得到电子-声子矩阵元。所有代码、示例和脚本都可以在GitHub存储库中获得。程序摘要程序标题：QR2-codeCPC库链接到程序文件：https://doi.org/10.17632/vstc3hx5bs.1Developer的存储库链接：https://github.com/JoeyyHuang/QR2-codeLicensing条款：GNU通用公共许可证3.0编程语言：fortran外部例程：Quantum ESPRESSO v7.3.1, EPW v5.8.1问题的性质：单共振，双共振和缺陷诱导的拉曼光谱与第一级原理计算。求解方法：利用时变摄动理论计算拉曼谱，其中电子和声子的能量色散以及电子-声子矩阵元素的能量色散分别由量子ESPRESSO和改进的EPW代码得到。补充资料：http://qr2-code.com

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引用次数: 0

SOFIA: Singularities of Feynman integrals automatized 费曼积分奇点的自动化

IF 3.4 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications

Pub Date : 2026-03-01 Epub Date: 2025-12-10 DOI: 10.1016/j.cpc.2025.109970

Miguel Correia , Mathieu Giroux , Sebastian Mizera

We introduce

, a Mathematica package that automatizes the computation of singularities of Feynman integrals, based on new theoretical understanding of their analytic structure. Given a Feynman diagram,

generates a list of potential singularities along with a candidate symbol alphabet. The package also provides a comprehensive set of tools for analyzing the analytic properties of Feynman integrals and related objects, such as cosmological and energy correlators. We showcase its capabilities by reproducing known results and predicting singularities and symbol alphabets of Feynman integrals at and beyond the high-precision frontier.

Program Summary

Program title: SOFIA (Singularities of Feynman Integrals Automatized)

CPC Library link to program files: https://doi.org/10.17632/3nnz2mr5wx.1

Developer’s repository link: https://github.com/StrangeQuark007/SOFIA [1]

Licensing provisions: MIT license

Programming language: Mathematica 13 or higher

Supplementary material: The example file SOFIA_examples.nb in SOFIA GitHub [1].

Nature of problem: This paper makes a significant contribution to perturbative computations in particle physics and related fields, by introducing a novel computer package analyzing the singularity structure of these integrals. In practice, this information can be leveraged to derive differential equations, the solutions of which enable efficient computation of the Feynman integrals, a crucial step that has been a major bottleneck in high-precision QCD computations. We believe this paper pushes the field of Feynman integrals into a new direction. The key insights that enabled this work were based on applications of cutting-edge techniques from algebraic geometry. The versatility of the package we introduce means it can be also used in other applications, including computations of cosmological and energy-energy correlators, as well as post-Minkowski expansion of gravitational potentials.

Solution method: Based on new theoretical insights, it provides an easy-to-use open-source tool for multi-loop computations in perturbation theory. In the paper, we demonstrated it can be used in diverse applications, including perturbative Standard Model computations, computations of cosmological and energy-energy correlators, as well as post-Minkowski expansions of gravitational potentials. Given the high degree of automation and broad scope of applications, we think the paper would be a good fit in CPC.

基于对费曼积分分析结构的新的理论认识，我们介绍了一个Mathematica软件包，它可以自动计算费曼积分的奇点。给定一个费曼图，生成一个潜在奇点列表以及候选符号字母表。该软件包还提供了一套全面的工具，用于分析费曼积分和相关对象的解析特性，如宇宙学和能量相关器。我们通过再现已知结果和预测费曼积分的奇点和符号字母来展示其能力，并超越高精度边界。程序摘要程序标题：SOFIA（费曼积分的奇点自动化）CPC库链接到程序文件：https://doi.org/10.17632/3nnz2mr5wx.1Developer的存储库链接：https://github.com/StrangeQuark007/SOFIA[1]许可条款：MIT许可编程语言：Mathematica 13或更高版本补充材料：示例文件SOFIA_examples。在索菲亚GitHub b[1]。问题性质：本文通过引入一种新的计算机包来分析这些积分的奇异结构，对粒子物理和相关领域的微扰计算做出了重大贡献。在实践中，可以利用这些信息来推导微分方程，其解可以有效地计算费曼积分，这是高精度QCD计算的主要瓶颈。我们相信本文将费曼积分领域推向了一个新的方向。使这项工作得以实现的关键见解是基于代数几何尖端技术的应用。我们介绍的包的多功能性意味着它也可以用于其他应用，包括宇宙学和能量-能量相关器的计算，以及后闵可夫斯基引力势的扩展。求解方法：基于新的理论见解，为微扰理论中的多环计算提供了一个易于使用的开源工具。在本文中，我们证明了它可以用于各种应用，包括微扰标准模型计算，宇宙学和能量-能量相关器的计算，以及引力势的后闵可夫斯基展开。鉴于自动化程度高，应用范围广，我们认为该论文将非常适合CPC。

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引用次数: 0

GridapROMs.jl: Efficient reduced order modelling in the Julia programming language GridapROMs。jl: Julia编程语言中的高效降阶建模

IF 3.4 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications

Pub Date : 2026-03-01 Epub Date: 2025-12-09 DOI: 10.1016/j.cpc.2025.109985

Nicholas Mueller, Santiago Badia

In this paper, we introduce GridapROMs, a Julia-based library for the numerical approximation of parameterized partial differential equations (PDEs) using a comprehensive suite of linear reduced order models (ROMs). The library is designed to be extendable and productive, leveraging an expressive high-level API built on the Gridap PDE solver backend, while achieving high performance through Julia’s just-in-time compiler and advanced lazy evaluation techniques. GridapROMs is PDE-agnostic, enabling its application to a wide range of problems, including linear, nonlinear, single-field, multi-field, steady, and unsteady equations. This work details the library’s key innovations, implementation principles, and core components, providing usage examples and demonstrating its capabilities by solving a fluid dynamics problem modeled by the Navier-Stokes equations in a 3D geometry. Program summary Program Title: GridapROMs.jl (version 1.0) CPC Library link to program files: https://doi.org/10.17632/h27nszy8bt.1 Developer’s repository link: https://github.com/Gridap/GridapROMs.jl Licensing provisions: MIT license Programming language: Julia Nature of problem: Numerical simulation of parameterized PDEs, including linear, nonlinear, single-field, multi-field, steady, and unsteady problems. Classical full-order models are computationally expensive, requiring intensive computations for each parameter configuration. Solution method: GridapROMs approximates the parameter-to-solution map using linear reduced order models. It constructs a reduced basis from the tangent hyperplane to the solution manifold and applies a (Petrov-)Galerkin projection to the full-order equations. Nonaffine parameter dependencies in the residual and/or Jacobian are efficiently handled using hyper-reduction techniques.

在本文中，我们介绍了GridapROMs，一个基于julia的库，用于使用一套全面的线性降阶模型（ROMs）对参数化偏微分方程（PDEs）进行数值逼近。该库被设计为可扩展和高效的，利用构建在Gridap PDE求解器后端的富有表现力的高级API，同时通过Julia的即时编译器和高级惰性评估技术实现高性能。GridapROMs是pde不可知的，使其应用于广泛的问题，包括线性，非线性，单场，多场，稳态和非定常方程。这项工作详细介绍了图书馆的关键创新，实现原则和核心组件，提供了使用示例，并通过解决三维几何中的Navier-Stokes方程建模的流体动力学问题来展示其功能。节目名称：GridapROMs。jl（版本1.0）CPC库链接到程序文件：https://doi.org/10.17632/h27nszy8bt.1开发人员的存储库链接：https://github.com/Gridap/GridapROMs.jl许可条款：MIT许可编程语言：Julia问题性质：参数化偏微分方程的数值模拟，包括线性，非线性，单场，多场，稳定和非稳态问题。经典的全阶模型计算成本很高，需要对每个参数配置进行密集的计算。求解方法：GridapROMs使用线性降阶模型逼近参数到解映射。构造了从切超平面到解流形的约简基，并对全阶方程应用了（Petrov-）伽辽金投影。残差和/或雅可比矩阵中的非仿射参数依赖使用超约简技术有效地处理。

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引用次数: 0

Simulating non-brownian suspensions with non-homogeneous Navier slip boundary conditions 模拟非齐次Navier滑移边界条件下的非布朗悬架

IF 3.4 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications

Pub Date : 2026-03-01 Epub Date: 2025-11-14 DOI: 10.1016/j.cpc.2025.109947

Daniela Moreno-Chaparro , Florencio Balboa Usabiaga , Nicolas Moreno , Marco Ellero

Fluid-structure interactions are commonly modeled using no-slip boundary conditions. However, small deviations from these conditions can significantly alter the dynamics of suspensions and particles, especially at the micro and nano scales. This work presents a robust implicit solvent method for simulating non-colloidal suspensions with non-homogeneous Navier slip boundary conditions. Our approach is based on a regularized boundary integral formulation, enabling accurate and efficient computation of hydrodynamic interactions. This makes the method well-suited for large-scale simulations. We validate the method by comparing computed drag forces on homogeneous and Janus particles with analytical results. Additionally, we consider the effective viscosity of suspensions with varying slip lengths, benchmarking against available analytical no-slip and partial-slip theories.

流固耦合通常使用无滑移边界条件进行建模。然而，这些条件的微小偏差可以显著改变悬浮液和颗粒的动力学，特别是在微纳米尺度上。本文提出了一种鲁棒的隐式溶剂方法来模拟具有非均匀纳维尔滑移边界条件的非胶体悬浮液。我们的方法是基于一个正则化的边界积分公式，能够准确和有效地计算水动力相互作用。这使得该方法非常适合大规模模拟。通过将计算的均匀粒子和双面粒子的阻力与分析结果进行比较，验证了该方法。此外，我们考虑了不同滑移长度的悬浮液的有效粘度，以现有的分析无滑移和部分滑移理论为基准。

引用次数: 0

XtalOpt version 14: Variable-composition crystal structure search for functional materials through Pareto optimization XtalOpt version 14：通过Pareto优化实现功能材料的变组成晶体结构搜索

IF 3.4 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications

Pub Date : 2026-03-01 Epub Date: 2025-10-31 DOI: 10.1016/j.cpc.2025.109910

Samad Hajinazar, Eva Zurek

<div><div>Version 14 of <span>XtalOpt</span>, an evolutionary multi-objective global optimization algorithm for crystal structure prediction, is now available for download from its official website <span><span>https://xtalopt.github.io</span><svg><path></path></svg></span>, and the Computer Physics Communications Library. The new version of the code is designed to perform a ground state search for crystal structures with variable compositions by integrating a suite of <em>ab initio</em> methods alongside classical and machine-learning potentials for structural relaxation. The multi-objective search framework has been enhanced through the introduction of Pareto optimization, enabling efficient discovery of functional materials. Herein, we describe the newly implemented methodologies, provide detailed instructions for their use, and present an overview of additional improvements included in the latest version of the code.</div><div><strong>NEW VERSION PROGRAM SUMMARY</strong> <em>Program Title:</em> XtalOpt <em>CPC Library link to program files:</em> <span><span>https://doi.org/10.17632/jt5pvnnm39.5</span><svg><path></path></svg></span></div><div><em>Developer’s repository link:</em> <span><span>https://github.com/xtalopt/XtalOpt</span><svg><path></path></svg></span></div><div><em>Code Ocean capsule:</em> (to be added by Technical Editor)</div><div><em>Licensing provisions:</em> 3-clause/BSD.</div><div><em>Programming language:</em> C++. <em>Journal reference of previous version:</em> Computer Physics Communications 304 (2024) 109306. <em>Does the new version supersede the previous version?:</em> Yes.</div><div><em>Reasons for the new version:</em> Implementation of the variable-composition evolutionary search feature and Pareto optimization within the <span>XtalOpt</span> program package.</div><div><em>Summary of revisions:</em> Implemented evolutionary global optimization of structures with variable compositions, the Pareto algorithm for multi-objective optimization, and the multi-cut crossover operation. Various improvements have been made to the user interface, and bugs have been fixed.</div><div><em>Nature of problem:</em> For a given set of chemical constituents the <span>XtalOpt</span> algorithm can search for (meta)stable crystal structures with fixed or varying compositions and optionally with specific functionalities – a grand challenge in computational materials science, chemistry and physics.</div><div><em>Solution method:</em> During the search process, the convex hull of the chemical system is calculated and updated. Instead of enthalpy, the “distance above the convex hull” is used as the target value for global optimization. The genetic operations are revised to enable the evolution of parent structures with different compositions, and to possibly produce new compositions. To further enhance the code’s capability of performing a multi-objective search, the Pareto optimization scheme is implemented. This allows the user to choose from

XtalOpt的第14版是一种用于晶体结构预测的进化多目标全局优化算法，现在可以从其官方网站https://xtalopt.github.io和计算机物理通信库下载。新版本的代码旨在通过集成一套从头算方法以及结构松弛的经典和机器学习潜力，对具有可变成分的晶体结构进行基态搜索。通过引入帕累托优化，增强了多目标搜索框架，使功能材料的有效发现成为可能。在本文中，我们描述了新实现的方法，提供了详细的使用说明，并概述了最新版本代码中包含的其他改进。新版本程序摘要程序标题：XtalOpt CPC库链接到程序文件：https://doi.org/10.17632/jt5pvnnm39.5Developer的存储库链接：https://github.com/xtalopt/XtalOptCode海洋胶囊：（由技术编辑添加）许可条款：3-clause/BSD。编程语言：c++。以前版本的期刊参考：计算机物理通信304(2024)109306。新版本是否取代旧版本？:是的。新版本的原因：在XtalOpt程序包中实现了可变组合进化搜索特性和Pareto优化。修订总结：实现了变组成结构的进化全局优化，Pareto算法多目标优化，多切口交叉操作。对用户界面进行了各种改进，并修复了错误。问题性质：对于一组给定的化学成分，XtalOpt算法可以搜索具有固定或变化成分的（元）稳定晶体结构，并可选择具有特定功能-这在计算材料科学，化学和物理中是一个巨大的挑战。求解方法：在搜索过程中，计算并更新化学系统的凸包。代替焓，“凸壳以上的距离”被用作全局优化的目标值。修改遗传操作以使具有不同组成的亲本结构进化，并可能产生新的组成。为了进一步提高代码执行多目标搜索的能力，实现了Pareto优化方案。这允许用户从以前实现的广义适应度函数和帕累托优化方案中选择搜索新的功能材料。为了快速有效地探索相图，机器学习原子间势的易于使用的界面被添加到代码包中。

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引用次数: 0

Quantum transport with spin-orbit coupling: New developments in TranSIESTA 自旋-轨道耦合的量子输运：TranSIESTA的新进展

IF 3.4 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications

Pub Date : 2026-03-01 Epub Date: 2025-12-17 DOI: 10.1016/j.cpc.2025.109996

Nils Wittemeier , Nick Papior , Mads Brandbyge , Zeila Zanolli , Pablo Ordejon

We present the implementation of spinor quantum transport within the non-equilibrium Green’s function (NEGF) code TranSIESTA based on Density Functional Theory (DFT). First-principles methods play an essential role in molecular and material modelling, and the DFT+NEGF approach has become a widely-used tool for quantum transport simulation. Existing (open-source) DFT-based quantum transport codes either model non-equilibrium/finite-bias cases in an approximate way or rely on the collinear spin approximation. Our new implementation closes this gap and enables the TranSIESTA code to use full spinor-wave functions. Thereby it provides a method for transport simulation of topological materials and devices based on spin-orbit coupling (SOC) or non-collinear spins. These materials hold enormous potential for the development of ultra-low-energy electronics urgently needed for the design of sustainable technology. The new feature is tested on relevant systems determining magnetoresistance in iron nanostructures and transport properties of a lateral transition metal dichalcogenide heterojunction.

本文提出了基于密度泛函理论（DFT）在非平衡格林函数（NEGF）码TranSIESTA内实现自旋量量子输运的方法。第一性原理方法在分子和材料建模中起着至关重要的作用，DFT+NEGF方法已成为量子输运模拟中广泛使用的工具。现有的（开源的）基于dft的量子输运码要么以近似的方式模拟非平衡/有限偏置情况，要么依赖于共线自旋近似。我们的新实现弥补了这一差距，并使TranSIESTA代码能够使用完整的自旋波函数。从而为基于自旋-轨道耦合（SOC）或非共线自旋的拓扑材料和器件的输运模拟提供了一种方法。这些材料对超低能耗电子产品的发展具有巨大的潜力，这是设计可持续技术所迫切需要的。在相关系统上测试了新特性，测定了铁纳米结构中的磁电阻和横向过渡金属二硫系异质结的输运特性。

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引用次数: 0

Verification of a hybrid kinetic-gyrokinetic model using the advanced semi-Lagrange code ssV 基于先进半拉格朗日代码ssV的混合动力学-陀螺动力学模型验证

IF 3.4 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications

Pub Date : 2026-03-01 Epub Date: 2025-12-10 DOI: 10.1016/j.cpc.2025.109980

Sreenivasa chary Thatikonda , F.N. De Oliveira-Lopes , A. Mustonen , K. Pommois , D. Told , F. Jenko

The super simple Vlasov (ssV) code was developed to study instabilities, turbulence, and reconnection in weakly magnetized plasmas, such as the solar wind in the dissipation range and the edge of fusion plasmas. The ssV code overcomes the limitations of standard gyrokinetic theory by using a hybrid kinetic-gyrokinetic model that incorporates fully kinetic ions and gyrokinetic electrons. This hybrid kinetic-gyrokinetic model enables accurate modeling in regimes characterized by steep gradients and high-frequency dynamics. To achieve this, ssV implements a set of semi-Lagrangian numerical schemes, including Positive Flux Conservative (PFC), Flux Conservative fifth-order (FCV), FCV with Umeda limiters, and a Semi-Lagrangian Monotonicity-Preserving fifth-order scheme (SLMP5). Benchmark problems such as Landau damping, ion-acoustic waves, ion Bernstein waves, and kinetic Alfvén waves were employed to evaluate the schemes. The SLMP5 scheme consistently delivered the best overall accuracy and numerical stability performance. The code also addresses well-known electromagnetic gyrokinetic simulation issues, such as the Ampère cancellation problem, using carefully chosen velocity-space resolutions and accurate integral evaluation.

开发了超简单的Vlasov （ssV）代码，用于研究弱磁化等离子体的不稳定性、湍流性和重联性，如耗散范围内的太阳风和聚变等离子体的边缘。ssV代码通过使用包含完全动力学离子和旋转动力学电子的混合动力学-旋转动力学模型克服了标准回旋动力学理论的局限性。这种混合动力学-陀螺动力学模型能够在陡坡和高频动力学特征的情况下精确建模。为了实现这一点，ssV实现了一组半拉格朗日数值格式，包括正通量保守（PFC）、通量保守五阶（FCV）、带梅达限制器的FCV和半拉格朗日保持单调的五阶格式（SLMP5）。采用朗道阻尼、离子声波、离子伯恩斯坦波和动力学alfvsamn波等基准问题对方案进行了评价。SLMP5方案始终提供最佳的整体精度和数值稳定性性能。该代码还解决了众所周知的电磁陀螺动力学模拟问题，如安普瑞抵消问题，使用精心选择的速度空间分辨率和精确的积分评估。

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引用次数: 0

RT2QMD: GPU-Accelerated nucleus-nucleus fragmentation event generator RT2QMD: gpu加速核-核碎片事件发生器

IF 3.4 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications

Pub Date : 2026-03-01 Epub Date: 2025-12-17 DOI: 10.1016/j.cpc.2025.110000

Chang-Min Lee , Sung-Joon Ye

<div><div>We developed a GPU-accelerated nucleus-nucleus fragmentation event generator. The Quantum Molecular Dynamics (QMD) model was implemented on GPU architecture. A corresponding evaporation model was also integrated to handle de-excitation. The developed models, RT2QMD, can handle nuclear collisions where the projectiles including oxygen isotopes and lighter nuclei, covering most of the situations in carbon-ion radiotherapy. The intended energy range of this package is 100 MeV/u to 500 MeV/u. This package was compared against the corresponding Geant4 models and experimental data. The RT2QMD showed good agreement with Geant4 and experimental data for neutron double-differential cross-section in the 290 MeV/u <span><math><mrow><msup><mrow></mrow><mn>12</mn></msup><msup><mrow><mi>C</mi><mo>(</mo></mrow><mn>12</mn></msup><mi>C</mi></mrow></math></span>,xn), <span><math><mrow><msup><mrow></mrow><mn>12</mn></msup><msup><mrow><mi>C</mi><mo>(</mo></mrow><mn>16</mn></msup><mi>O</mi></mrow></math></span>,xn) reactions, and the 230 MeV/u Cu(<span><math><mrow><msup><mrow></mrow><mn>4</mn></msup><mtext>He</mtext></mrow></math></span>,xn) reaction. The fragment production cross-section from <span><math><mrow><msup><mrow></mrow><mn>12</mn></msup><mi>C</mi><mspace></mspace><mo>−</mo><msup><mspace></mspace><mn>12</mn></msup><mi>C</mi></mrow></math></span> reactions showed relatively large differences compared to Geant4 and experimental data, due to the simplified evaporation model. The RT2QMD ran on an NVIDIA RTX 4090 GPU, while the Geant4 models ran on an Intel Xeon Gold 6342 node using all 48 available threads. The computing speeds of RT2QMD were about 30 times faster than those of Geant4 for all reactions. This package is part of the GPU-based Monte Carlo code, RT<sup>2</sup>, to handle dose calculation in heavy-ion therapy. <strong>PROGRAM SUMMARY</strong> <em>Program Title:</em> RT2QMD <em>CPC Library link to program files:</em> (to be added by Technical Editor) <em>Developer’s repository link:</em> <span><span>https://github.com/dlc2048/RT2QMD</span><svg><path></path></svg></span> <em>Licensing provisions:</em> Apache-2.0 <em>Programming language:</em> C++/CUDA (core implementation), Python (for phase-space and QMD field dump analysis) <em>Nature of problem:</em> The RT2QMD package generates phase-space distributions of secondary particles (photons, neutrons, protons, and heavier nuclei) resulting from nucleus-nucleus collision events. This package does not consider the production of pions or delta baryons. The intended energy range of this package is 100 MeV/u to 500 MeV/u. While calculations outside this energy range are possible, valid results are not guaranteed in those cases. This package runs on NVIDIA GPUs and provides sampling performance that is orders of magnitude faster than CPU-based event generators on hardware of the same generation and cost. <em>Solution method:</em> The nucleus-nucleus reaction Quantum Molecular Dynamics algorithm and

我们开发了一个gpu加速的核-核碎片事件发生器。量子分子动力学（QMD）模型在GPU架构上实现。还集成了相应的蒸发模型来处理去激励。开发的RT2QMD模型可以处理核碰撞，其中弹丸包括氧同位素和较轻的原子核，涵盖了碳离子放射治疗的大多数情况。该封装的预期能量范围为100 MeV/u至500 MeV/u。将该软件包与相应的Geant4模型和实验数据进行比较。在290 MeV/u的12C（12C,xn）、12C（16O,xn）反应和230 MeV/u的Cu（4He,xn）反应中，RT2QMD的中子双微分截面与Geant4和实验数据吻合良好。由于蒸发模型的简化，12C−12C反应的碎片生成截面与Geant4和实验数据相比差异较大。RT2QMD在NVIDIA RTX 4090 GPU上运行，而Geant4模型在英特尔至强黄金6342节点上运行，使用所有48个可用线程。对于所有反应，RT2QMD的计算速度比Geant4快约30倍。该包是基于gpu的蒙特卡罗代码RT2的一部分，用于处理重离子治疗中的剂量计算。程序名称：RT2QMD CPC库链接到程序文件：（由技术编辑添加）开发人员存储库链接：https://github.com/dlc2048/RT2QMD许可条款：Apache-2.0编程语言：c++ /CUDA（核心实现），Python（用于相空间和QMD字段转储分析）问题性质：RT2QMD包生成由核-核碰撞事件产生的二次粒子（光子、中子、质子和较重的原子核）的相空间分布。这个包不考虑产生介子或δ重子。该封装的预期能量范围为100 MeV/u至500 MeV/u。虽然在此能量范围之外的计算是可能的，但在这些情况下不能保证有效的结果。该包在NVIDIA gpu上运行，提供的采样性能比在相同生成和成本的硬件上基于cpu的事件生成器快几个数量级。求解方法：在GPU架构上实现了核-核反应量子分子动力学算法及相应的去激励算法。来自嵌套排斥循环的分支分歧被抑制。

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