Computer Physics Communications最新文献

Minimal autocorrelation in hybrid Monte Carlo simulations using exact Fourier acceleration 使用精确傅立叶加速的混合蒙特卡罗模拟中的最小自相关

IF 7.2 2区物理与天体物理

Computer Physics Communications Pub Date : 2025-04-24 DOI: 10.1016/j.cpc.2025.109624

Johann Ostmeyer , Pavel Buividovich

引用次数: 0

PENGEOM – A general-purpose geometry package for Monte Carlo simulation of radiation transport in complex material structures (New Version Announcement) PENGEOM -用于复杂材料结构中辐射输运蒙特卡罗模拟的通用几何包（新版本公告）

IF 7.2 2区物理与天体物理

Computer Physics Communications Pub Date : 2025-04-23 DOI: 10.1016/j.cpc.2025.109634

Julio Almansa , Francesc Salvat-Pujol , Gloria Díaz-Londoño , Artur Carnicer , Antonio M. Lallena , Francesc Salvat

{"title":"PENGEOM – A general-purpose geometry package for Monte Carlo simulation of radiation transport in complex material structures (New Version Announcement)","authors":"Julio Almansa , Francesc Salvat-Pujol , Gloria Díaz-Londoño , Artur Carnicer , Antonio M. Lallena , Francesc Salvat","doi":"10.1016/j.cpc.2025.109634","DOIUrl":"10.1016/j.cpc.2025.109634","url":null,"abstract":"<div><div>A new version of the code system <span>pengeom</span>, which provides a complete set of tools to handle different geometries in Monte Carlo simulations of radiation transport, is presented. The distribution package consists of a set of Fortran subroutines and a Java graphical user interface that allows building and debugging the geometry-definition file, and producing images of the geometry in two- and three dimensions. A detailed description of these tools is given in the original paper [<em>Comput. Phys. Commun.</em> <strong>199</strong> (2016) 102–113] and in the code manual included in the distribution package. The present new version differs from the previous one in that 1) it implements a more systematic handling of round-off errors, 2) the set of examples has been updated, and 3) it allows including a single voxelized box as a geometry module. With the last optional feature, a Monte Carlo code can readily be used for describing irradiation processes with complex material structures, such as medical treatments.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"313 ","pages":"Article 109634"},"PeriodicalIF":7.2,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143868631","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}

引用次数: 0

Grover's search meets Ising models: A quantum algorithm for finding low-energy states Grover的搜索符合Ising模型：一种寻找低能态的量子算法

IF 7.2 2区物理与天体物理

Computer Physics Communications Pub Date : 2025-04-23 DOI: 10.1016/j.cpc.2025.109627

A.A. Zhukov , A.V. Lebedev , W.V. Pogosov

引用次数: 0

Bloch-state optimal basis sets: An efficient approach for electronic structure interpolation Bloch-state最优基集：一种有效的电子结构插值方法

IF 7.2 2区物理与天体物理

Computer Physics Communications Pub Date : 2025-04-19 DOI: 10.1016/j.cpc.2025.109635

Sasawat Jamnuch , John Vinson

引用次数: 0

FlashSim: A novel particle-in-cell numerical model for vacuum surface flashover simulation based on finite element method FlashSim：一种基于有限元法的真空表面闪络模拟的粒子槽内数值模型

IF 7.2 2区物理与天体物理

Computer Physics Communications Pub Date : 2025-04-18 DOI: 10.1016/j.cpc.2025.109625

Hao-Yan Liu , Guang-Yu Sun , Yue-Lin Liu , Shu Zhang , Chang-Chun Qi , Sheng Zhou , Wen-Rui Li , Guan-Jun Zhang

{"title":"FlashSim: A novel particle-in-cell numerical model for vacuum surface flashover simulation based on finite element method","authors":"Hao-Yan Liu , Guang-Yu Sun , Yue-Lin Liu , Shu Zhang , Chang-Chun Qi , Sheng Zhou , Wen-Rui Li , Guan-Jun Zhang","doi":"10.1016/j.cpc.2025.109625","DOIUrl":"10.1016/j.cpc.2025.109625","url":null,"abstract":"<div><div>In vacuum-dielectric insulation systems, surface flashover is commonly considered as an interfacial breakdown induced by high electric field, posing a significant threat to the stable and safe operation of numerous vacuum equipment. To clarify its development mechanism and propose relevant suppression strategies, a novel Particle-in-Cell (PIC) vacuum surface flashover simulation model, FlashSim, based on finite element method (FEM), is introduced. The model computes the real-time electric field at cathode triple junction (CTJ) where seed electrons are generated. Electron collisions with the dielectric surface, including elastic backscattering, inelastic backscattering, and true secondary electron emission, are considered. Firstly, the flashover simulation with flat dielectric surface and parallel-plate electrodes shows that electric field at CTJ is enhanced due to surface charge accumulation, leading to an increase in field electron emission (FEE). Low-energy (<53 eV) electrons concentrate near the dielectric surface due to positive charging in the dielectric layer, while high-energy (53eV-1.9 keV) electrons can escape into higher vertical positions. Furthermore, the model employs adaptive mesh, enabling high simulation accuracy without compromising the computational time. Notably, the adopted FEM mesh generator can handle complex boundary geometries, which is validated by simulations with surface grooving for promoting the flashover capability. The performance of grooves is evaluated through electron distribution, anode current density, average surface charge density and electron flux, demonstrating higher flashover strength. The proposed FlashSim simulation model is expected to assist in further revealing the flashover mechanism and developing novel strategies for flashover suppression, and will be further upgraded to include outgassing and plasma discharge.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"313 ","pages":"Article 109625"},"PeriodicalIF":7.2,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143868632","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}

引用次数: 0

Structure-preserving parametric finite element methods for anisotropic surface diffusion flow with minimal deformation formulation 具有最小变形公式的各向异性表面扩散流的保结构参数有限元方法

IF 7.2 2区物理与天体物理

Computer Physics Communications Pub Date : 2025-04-16 DOI: 10.1016/j.cpc.2025.109620

Yihang Guo, Meng Li

引用次数: 0

Accurate-geometry-embodied finite element method for phonon Boltzmann transport equation 声子玻尔兹曼输运方程的精确几何体现有限元法

IF 7.2 2区物理与天体物理

Computer Physics Communications Pub Date : 2025-04-15 DOI: 10.1016/j.cpc.2025.109623

Dingtao Shen , Wei Su

{"title":"Accurate-geometry-embodied finite element method for phonon Boltzmann transport equation","authors":"Dingtao Shen , Wei Su","doi":"10.1016/j.cpc.2025.109623","DOIUrl":"10.1016/j.cpc.2025.109623","url":null,"abstract":"<div><div>Modeling nano- and micro-scale heat conduction based on the phonon Boltzmann transport equation has gained increasing research interest due to the demand for better thermal performance of semiconductors. Nevertheless, the high dimensionality of the Boltzmann equation results in the so-called curse of dimensionality, presenting a bottleneck for efficient numerical solutions based on direct discretization. In practice, high-order numerical schemes such as discontinuous Galerkin finite element methods are preferable to reduce the degrees of freedom, thereby reducing the computational cost. However, when complex geometries emerge, cumbersome refinement is required to approximate the boundary of the computational domain if spatial meshes with straight-sided elements are employed, concealing the advantage of a high-order scheme. In this work, we extend the idea of the non-uniform rational B-splines enhanced finite element method. By embodying accurate geometric information, including parametric descriptions for curved boundaries and sampling information of rough surfaces reconstructed from scanning electron microscope images or by a random growth approach, into the faces of the elements adjacent to the physical boundary, the geometric inaccuracies and heavy refinement can be eliminated in a very coarse mesh. Strategies to define the polynomial basis and compute the integrals over the geometry-embodied elements are investigated. Numerical results, including heat conduction in a silicon ring, nano-porous media with circular pores, and a square domain with a rough boundary, show that to obtain solutions with the same order of accuracy, the discontinuous Galerkin method performed on accurate-geometry-embodied meshes can be 10-100 times faster than that implemented on straight-sided meshes. The efficiency of higher-order discretization methods is fully promoted, where fewer spatial elements combined with higher-order approximating polynomials are preferable to obtain solutions with high accuracy and reduced computational cost.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"313 ","pages":"Article 109623"},"PeriodicalIF":7.2,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143843996","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}

引用次数: 0

pyBoLaNO: A Python symbolic package for normal ordering involving bosonic ladder operators pyBoLaNO：一个Python符号包，用于涉及玻色子阶梯操作符的正常排序

IF 7.2 2区物理与天体物理

Computer Physics Communications Pub Date : 2025-04-15 DOI: 10.1016/j.cpc.2025.109622

Hendry M. Lim , Donny Dwiputra , M. Shoufie Ukhtary , Ahmad R.T. Nugraha

{"title":"pyBoLaNO: A Python symbolic package for normal ordering involving bosonic ladder operators","authors":"Hendry M. Lim , Donny Dwiputra , M. Shoufie Ukhtary , Ahmad R.T. Nugraha","doi":"10.1016/j.cpc.2025.109622","DOIUrl":"10.1016/j.cpc.2025.109622","url":null,"abstract":"<div><div>We present <span>pyBoLaNO</span>, a <span>Python</span> symbolic package based on <span>SymPy</span> to quickly normal-order any polynomial in bosonic ladder operators regarding the canonical commutation relations, using Blasiak's formulae. By extension, this package offers the normal ordering of commutators of any two polynomials in bosonic ladder operators and the evaluation of the normal-ordered expectation value evolution in the Lindblad master equation framework for open quantum systems. The package supports multipartite descriptions and multiprocessing. We describe the package's workflow, show examples of use, and discuss its computational performance. All codes and examples are available on our GitHub repository.</div></div><div><h3>Program summary</h3><div><em>Program title:</em> <span>pyBoLaNO</span></div><div><em>CPC Library link to program files:</em> <span><span>https://doi.org/10.17632/v2jkpvd9z4.1</span><svg><path></path></svg></span></div><div><em>Developer's repository link:</em> <span><span>https://github.com/hendry24/pyBoLaNO</span><svg><path></path></svg></span></div><div><em>Licensing provisions:</em> MIT License</div><div><em>Programming language:</em> <span>Python</span></div><div><em>Nature of problem:</em> Normal ordering involving bosonic ladder operators regarding the canonical commutation relations.</div><div><em>Solution method:</em> Blasiak's formulae for the normal ordering of an arbitrary monomial in bosonic ladder operators regarding the canonical commutation relations. Symbolic programming is fully provided by <span>SymPy</span>.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"313 ","pages":"Article 109622"},"PeriodicalIF":7.2,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143837972","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}

引用次数: 0

Distributed computing for physics-based data-driven reduced modeling at scale: Application to a rotating detonation rocket engine 基于物理的数据驱动的分布式计算模型：在旋转爆炸火箭发动机上的应用

IF 7.2 2区物理与天体物理

Computer Physics Communications Pub Date : 2025-04-14 DOI: 10.1016/j.cpc.2025.109619

Ionuţ-Gabriel Farcaş , Rayomand P. Gundevia , Ramakanth Munipalli , Karen E. Willcox

{"title":"Distributed computing for physics-based data-driven reduced modeling at scale: Application to a rotating detonation rocket engine","authors":"Ionuţ-Gabriel Farcaş , Rayomand P. Gundevia , Ramakanth Munipalli , Karen E. Willcox","doi":"10.1016/j.cpc.2025.109619","DOIUrl":"10.1016/j.cpc.2025.109619","url":null,"abstract":"<div><div>High-performance computing (HPC) has revolutionized our ability to perform detailed simulations of complex real-world processes. A prominent contemporary example is from aerospace propulsion, where HPC is used for rotating detonation rocket engine (RDRE) simulations in support of the design of next-generation rocket engines; however, these simulations take millions of core hours even on powerful supercomputers, which makes them impractical for engineering tasks like design exploration and risk assessment. Data-driven reduced-order models (ROMs) aim to address this limitation by constructing computationally cheap yet sufficiently accurate approximations that serve as surrogates for the high-fidelity model. This paper contributes a distributed memory algorithm that achieves fast and scalable construction of predictive physics-based ROMs trained from sparse datasets of extremely large state dimension. The algorithm learns structured physics-based ROMs that approximate the dynamical systems underlying those datasets. This enables model reduction for problems at a scale and complexity that exceeds the capabilities of standard, serial approaches. We demonstrate our algorithm's scalability using up to <span><math><mn>2</mn><mo>,</mo><mn>048</mn></math></span> cores on the Frontera supercomputer at the Texas Advanced Computing Center. We focus on a real-world three-dimensional RDRE for which one millisecond of simulated physical time requires one million core hours on a supercomputer. Using a training dataset of <span><math><mn>2</mn><mo>,</mo><mn>536</mn></math></span> snapshots each of state dimension 76 million, our distributed algorithm enables the construction of a predictive data-driven reduced model in just 13 seconds on <span><math><mn>2</mn><mo>,</mo><mn>048</mn></math></span> cores on Frontera.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"313 ","pages":"Article 109619"},"PeriodicalIF":7.2,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143833918","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}

引用次数: 0

Efficient data-driven polarization learning for attosecond science and nonperturbative nonlinear optics 用于阿秒科学和非微扰非线性光学的有效数据驱动偏振学习

IF 7.2 2区物理与天体物理

Computer Physics Communications Pub Date : 2025-04-11 DOI: 10.1016/j.cpc.2025.109617

Emmanuel Lorin , Charlotte Noxon

引用次数: 0