Computer Physics Communications最新文献

{"title":"Review of the finite difference Hartree–Fock method for atoms and diatomic molecules, and its implementation in the x2dhf program","authors":"Jacek Kobus , Susi Lehtola","doi":"10.1016/j.cpc.2025.109576","DOIUrl":"10.1016/j.cpc.2025.109576","url":null,"abstract":"<div><div>We present an extensive review of the two-dimensional finite difference Hartree–Fock (FD HF) method, and present its implementation in the newest version of <span>x2dhf</span>, the FD HF program for atoms and diatomic molecules. The program was originally published in this journal in 1996, and was last revised in 2013. <span>x2dhf</span> can be used to obtain HF limit values of total energies and multipole moments for a wide range of diatomic molecules and their ions, using either point nuclei or a finite nuclear model. Polarizabilities (<span><math><msub><mrow><mi>α</mi></mrow><mrow><mi>z</mi><mi>z</mi></mrow></msub></math></span>) and hyperpolarizabilities (<span><math><msub><mrow><mi>β</mi></mrow><mrow><mi>z</mi><mi>z</mi><mi>z</mi></mrow></msub></math></span>, <span><math><msub><mrow><mi>γ</mi></mrow><mrow><mi>z</mi><mi>z</mi><mi>z</mi><mi>z</mi></mrow></msub></math></span>, <span><math><msub><mrow><mi>A</mi></mrow><mrow><mi>z</mi><mo>,</mo><mi>z</mi><mi>z</mi></mrow></msub></math></span>, <span><math><msub><mrow><mi>B</mi></mrow><mrow><mi>z</mi><mi>z</mi><mo>,</mo><mi>z</mi><mi>z</mi></mrow></msub></math></span>) can also be computed by the program with the finite-field method. <span>x2dhf</span> has been extensively used in the literature to assess the accuracy of existing atomic basis sets and to help in developing new ones. As a new feature since the last revision, the program can now also perform Kohn–Sham density functional calculations with local and generalized gradient exchange-correlation functionals with the Libxc library of density functionals, enabling new types of studies. Furthermore, the initialization of calculations has been greatly simplified. As before, <span>x2dhf</span> can also perform one-particle calculations with (smooth) Coulomb, Green–Sellin–Zachor and Krammers–Henneberger potentials, while calculations with a superposition of atomic potentials have been added as a new feature. The program is easy to install from the GitHub repository and build via CMake using the <span>x2dhfctl</span> script that facilitates creating its single- and multiple-threaded versions, as well as building in Libxc support. Calculations can be carried out with <span>x2dhf</span> in double- or quadruple-precision arithmetic.</div></div><div><h3>New version program summary</h3><div><em>Program Title:</em> <span>x2dhf</span></div><div><em>CPC Library link to program files:</em> <span><span>https://doi.org/10.17632/xxf6fc2vjm.1</span><svg><path></path></svg></span></div><div><em>Developer's repository link:</em> <span><span>https://github.com/x2dhf/x2dhf</span><svg><path></path></svg></span></div><div><em>Licensing provisions:</em> GPLv3</div><div><em>Programming language:</em> Fortran 95, C</div><div><em>Journal reference of previous version:</em> Comput. Phys. Commun. 184 (2013) 799-811 [1].</div><div><em>Does the new version supersede the previous version?:</em> Yes</div><div><em>Reasons for the new version:</em> Code modularisatio","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"311 ","pages":"Article 109576"},"PeriodicalIF":7.2,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143577786","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":"COLOSS: Complex-scaled Optical and couLOmb Scattering Solver","authors":"Junzhe Liu, Jin Lei, Zhongzhou Ren","doi":"10.1016/j.cpc.2025.109568","DOIUrl":"10.1016/j.cpc.2025.109568","url":null,"abstract":"<div><div>We introduce COLOSS, a program designed to address the scattering problem using a bound-state technique known as complex scaling. In this method, the oscillatory boundary conditions of the wave function are transformed into exponentially decaying ones, accommodating the long-range Coulomb interaction. The program implements the general local optical potential and the Perey-Buck non-local optical potential, with all potential parameters included in a well-designed input format for ease of use. The design offers users direct access to compute <em>S</em>-matrices and cross-sections for scattering processes involving a projectile of any spin interacting with a spin-0 target. We provide thorough discussions on the precision of Lagrange functions and their benefits in evaluating matrix elements. Additionally, COLOSS incorporates two distinct rotation methods, making it adaptable to potentials without analytical expressions. Comparative results demonstrate that COLOSS achieves high accuracy when compared with the direct integration method, Numerov, underscoring its utility and effectiveness in scattering calculations.</div></div><div><h3>Program summary</h3><div><em>Program Title:</em> COLOSS</div><div><em>CPC Library link to program files:</em> <span><span>https://doi.org/10.17632/ph4m98rpv2.1</span><svg><path></path></svg></span></div><div><em>Developer's repository link:</em> <span><span>https://github.com/jinleiphys/COLOSS</span><svg><path></path></svg></span></div><div><em>Licensing provisions:</em> GPLv3</div><div><em>Programming language:</em> Fortran</div><div><em>Nature of problem:</em> The study of elastic scattering between nuclei is a fundamental problem in nuclear physics, key to understanding nuclear interactions and structure. Traditional methods for solving the Schrödinger equation in such contexts often require imposing boundary conditions at large distances, which can be computationally challenging and prone to inaccuracies, especially for reactions involving strong Coulomb interactions and complex potentials. The complex scaling method offers a robust alternative by transforming the scattered wave function from an oscillatory to an exponentially decaying form, thus eliminating the need for boundary conditions. However, implementing this method requires careful numerical handling and validation of the analytic properties of the involved potentials, such as the Woods-Saxon function, on the complex plane. Additionally, ensuring numerical stability and accuracy across different rotational techniques and integration methods is crucial. This study addresses these challenges by developing a program that leverages the complex scaling method, providing a flexible and accurate tool for calculating elastic scattering between nuclei. The program's ability to handle various optical model potentials and its validation against established methods like Numerov underscores its utility and reliability in nuclear physics research.</div><div><e","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"311 ","pages":"Article 109568"},"PeriodicalIF":7.2,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143552983","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":"ICPINN: Integral conservation physics-informed neural networks based on adaptive activation functions for 3D blood flow simulations","authors":"Youqiong Liu ,&nbsp;Li Cai ,&nbsp;Yaping Chen ,&nbsp;Qixing Chen","doi":"10.1016/j.cpc.2025.109569","DOIUrl":"10.1016/j.cpc.2025.109569","url":null,"abstract":"<div><div>Blood flow modeling can improve our understanding of vascular pathologies, assist in designing more effective drug delivery systems, and aid in developing safe and effective medical devices. Physics-informed neural networks (PINN) have been used to simulate blood flow by encoding the nonlinear Navier–Stokes equations and training data into the neural network. However, noninvasive, real-time and accurate acquisition of hemodynamics data remains a challenge for current invasive detection and simulation algorithms. In this paper, we propose an integral conservation physics-informed neural networks (ICPINN) with adaptive activation functions to accurately predict the velocity, pressure, and wall shear stress (WSS) based on patient-specific vessel geometries without relying on any simulation data. To achieve unsupervised learning, loss function incorporates mass flow rate residuals derived from the mass conservation law, significantly enhancing the precision and effectiveness of the predictions. Moreover, a detailed comparative analysis of various weighting coefficient selection strategies and activation functions is performed, which ultimately identifies the optimal configuration for 3D blood flow simulations that achieves the lowest relative error. Numerical results demonstrate that the proposed ICPINN framework enables accurate prediction of blood flow in realistic cardiovascular geometry, and that mass flow rate is essential for complex structures, such as bifurcations, U-bend, stenosis, and aneurysms, offering potential applications in medical diagnostics and treatment planning.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"311 ","pages":"Article 109569"},"PeriodicalIF":7.2,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143552980","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":"Accurate plasma boundary calculation using linear triangular finite elements","authors":"Marco Neri ,&nbsp;Pasquale Zumbolo ,&nbsp;Raffaele Albanese","doi":"10.1016/j.cpc.2025.109574","DOIUrl":"10.1016/j.cpc.2025.109574","url":null,"abstract":"<div><div>This paper presents a novel method for accurately tracing magnetic field lines. This procedure is of particular interest for axisymmetric nuclear fusion devices. The design of the plasma facing components in a tokamak strictly depends on the Scrape-Off Layer (SOL), a thin region of open field lines through which charged particles and energy flow out from the plasma core to the solid walls with a huge heat flux. The power exhaust issue is among the top priorities in the European Fusion Roadmap, hence the determination of the plasma boundary and SOL with a high accuracy is essential. Existing equilibrium codes using finite element formulations with linear triangles of mesh size <span><math><mi>h</mi></math></span> provide a piecewise constant magnetic flux gradient, resulting in coarse accuracy of the field lines in the SOL, with an error of order <span><math><mrow><mi>O</mi><mo>(</mo><mi>h</mi><mo>)</mo></mrow></math></span>, especially near the X-point where the flux gradient approaches zero. The proposed procedure is based on a method introduced in 2023, which achieves continuity and a convergence rate of order <span><math><mrow><mi>O</mi><mo>(</mo><msup><mrow><mi>h</mi></mrow><mn>2</mn></msup><mo>)</mo><mspace></mspace></mrow></math></span> for the magnetic flux gradient too. The magnetic poloidal flux is then approximated with a piecewise polynomial function of second or third degree in the triangles. A more accurate evaluation of the plasma boundary and SOL field lines is obtained, particularly near the X-point, which is no longer constrained to be a mesh node. The method has been successfully tested in two cases with available analytical solutions. It has also been used as a post-processor for the flat top configuration of the DTT tokamak obtained with the free boundary CREATE-NL+ equilibrium code. For a given accuracy, the computational cost of the procedure is significantly lower than alternative methods relying on finer first order discretization or techniques using triangular C¹ finite elements.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"311 ","pages":"Article 109574"},"PeriodicalIF":7.2,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143611268","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Derivative transfer matrix method: Machine precision calculation of electron structure and interface phonon dispersion in semiconductor heterostructures","authors":"N. Stanojević ,&nbsp;A. Demić ,&nbsp;N. Vuković ,&nbsp;P. Dean ,&nbsp;Z. Ikonić ,&nbsp;D. Indjin ,&nbsp;J. Radovanović","doi":"10.1016/j.cpc.2025.109573","DOIUrl":"10.1016/j.cpc.2025.109573","url":null,"abstract":"<div><div>We develop a machine precision transfer matrix method that can be used for a wide range of ordinary differential equations and eigenvalue problems. One of the major drawbacks of transfer matrix approaches is the requirement to sweep parameters in a shooting-like manner, thus lacking in precision in comparison to finite difference methods. We resolve this by finding the zero of the analytically calculated first derivative of the transfer matrix. This allows us to outperform the finite difference approach and compute eigenvalues with high precision and linear numerical complexity. We test the developed model in the following scenarios in semiconductor quantum heterostructures: standard Schrödinger equation under effective mass approximation with parabolic subbands, with two-band nonparabolicity, a <span><math><msup><mrow><mn>4</mn></mrow><mrow><mi>th</mi></mrow></msup></math></span> order Schrödigner equation that accounts for nonparabolic subbands using the 14 <strong>k</strong>⋅<strong>p</strong> approach and calculation of the interface phonon modes dispersion relations and the mode profiles. We show that the developed derivative transfer matrix method outperforms the finite difference method by being able to handle higher spatial resolution and having better time performance. The numerical implementation of our models is available as an open-source package in MATLAB version that can be found on <span><span>https://github.com/AcaDemicNanoLab/dTMM_Schrodinger</span><svg><path></path></svg></span>.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"311 ","pages":"Article 109573"},"PeriodicalIF":7.2,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143601118","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":"Accurate simulation of the anisotropic dendrite crystal growth by the 3DVar data assimilation","authors":"Fenglian Zheng,&nbsp;Xufeng Xiao","doi":"10.1016/j.cpc.2025.109571","DOIUrl":"10.1016/j.cpc.2025.109571","url":null,"abstract":"<div><div>The growth phenomenon of dendritic crystals is a common occurrence in nature, forming a structure similar to tree branches during its evolution. However, in practical computations, model parameters and initial conditions may have observational errors, which cause large errors in numerical simulation results. To improve the accuracy and efficiency of numerical simulation, this study uses a three-dimensional variational (3DVar) data assimilation algorithm. We consider using the phase-field dendritic crystal growth (PF-DCG) model as the governing equation for numerical simulation. Through the optimization problem of 3DVar, we will incorporate the observed solutions from experimental data into the process of solving numerical solutions to modify them, thereby achieving the goal of data assimilation. This study mainly evaluates two different categories of problems: initial observational errors and model parameter errors. In the numerical experiment section, we obtain the numerical solution by using the operator splitting method (OSM) and explore the effectiveness of this method and investigate the influence of various factors such as adjustment factors, spatio-temporal sampling rates, and parameter perturbation ratios on the effectiveness of data assimilation. The experimental results show that this method can effectively assimilate the observation data, thus accurately simulating the growth process of dendritic crystals.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"311 ","pages":"Article 109571"},"PeriodicalIF":7.2,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143552982","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":"High-order implicit solver in conservative formulation for tokamak plasma transport equations","authors":"Andrei Ludvig-Osipov ,&nbsp;Dmytro Yadykin ,&nbsp;Pär Strand","doi":"10.1016/j.cpc.2025.109570","DOIUrl":"10.1016/j.cpc.2025.109570","url":null,"abstract":"<div><div>An efficient numerical scheme for solving transport equations for tokamak plasmas within an integrated modelling framework is presented. The plasma transport equations are formulated as diffusion-advection equations in two coordinates (one temporal and one spatial) featuring stiff non-linearities. The presented numerical scheme aims to minimise computational costs, which are associated with repeated calls of numerically expensive physical models in a processes of time stepping and non-linear convergence within an integrated modelling framework. The spatial discretisation is based on the 4th order accurate Interpolated Differential Operator in Conservative Formulation, the time-stepping method is the 2nd order accurate implicit Runge-Kutta scheme, and an under-relaxed Picard iteration is used for accelerating non-linear convergence. Temporal and spatial accuracies of the scheme allow for coarse grids, and the implicit time-stepping method together with the non-linear convergence approach contributes to robust and fast non-linear convergence. The spatial discretisation method enforces conservation in spatial coordinate up to the machine precision. The numerical scheme demonstrates accurate, stable and fast non-linear convergence in numerical tests using analytical stiff transport model. In particular, the 2nd order accuracy in time stepping significantly improves the overall convergence properties and the accuracy of simulating transient processes in comparison to the 1st order schemes.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"311 ","pages":"Article 109570"},"PeriodicalIF":7.2,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143552981","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":"PyFR v2.0.3: Towards industrial adoption of scale-resolving simulations","authors":"Freddie D. Witherden ,&nbsp;Peter E. Vincent ,&nbsp;Will Trojak ,&nbsp;Yoshiaki Abe ,&nbsp;Amir Akbarzadeh ,&nbsp;Semih Akkurt ,&nbsp;Mohammad Alhawwary ,&nbsp;Lidia Caros ,&nbsp;Tarik Dzanic ,&nbsp;Giorgio Giangaspero ,&nbsp;Arvind S. Iyer ,&nbsp;Antony Jameson ,&nbsp;Marius Koch ,&nbsp;Niki Loppi ,&nbsp;Sambit Mishra ,&nbsp;Rishit Modi ,&nbsp;Gonzalo Sáez-Mischlich ,&nbsp;Jin Seok Park ,&nbsp;Brian C. Vermeire ,&nbsp;Lai Wang","doi":"10.1016/j.cpc.2025.109567","DOIUrl":"10.1016/j.cpc.2025.109567","url":null,"abstract":"<div><div>PyFR is an open-source cross-platform computational fluid dynamics framework based on the high-order Flux Reconstruction approach, specifically designed for undertaking high-accuracy scale-resolving simulations in the vicinity of complex engineering geometries. Since the initial release of PyFR v0.1.0 in 2013, a range of new capabilities have been added to the framework, with a view to enabling industrial adoption. In this work, we provide details of these enhancements as released in PyFR v2.0.3, including improvements to cross-platform performance (new backends, extensions of the DSL, new matrix multiplication providers, improvements to the data layout, use of task graphs) and improvements to numerical stability (modal filtering, anti-aliasing, artificial viscosity, entropy filtering), as well as the addition of prismatic, tetrahedral and pyramid shaped elements, improved domain decomposition support for mixed element grids, improved handling of curved element meshes, the addition of an adaptive time-stepping capability, the addition of incompressible Euler and Navier-Stokes solvers, improvements to file formats and the development of a plugin architecture. We also explain efforts to grow an engaged developer and user community and provided a range of examples that show how our user base is applying PyFR to solve a wide range of fundamental, applied and industrial flow problems. Finally, we demonstrate the accuracy of PyFR v2.0.3 for a supersonic Taylor-Green vortex case, with shocks and turbulence, and provided latest performance and scaling results on up to 1024 AMD Instinct MI250X accelerators of Frontier at ORNL (each with two GCDs) and up to 2048 Nvidia GH200 GPUs of Alps at CSCS. We note that absolute performance of PyFR accounting for the totality of both hardware and software improvements has, conservatively, increased by almost 50× over the last decade.</div></div><div><h3>Program summary</h3><div><em>Program Title:</em> PyFR</div><div><em>CPC Library link to program files:</em> <span><span>https://doi.org/10.17632/vmgh4kfjk6.1</span><svg><path></path></svg></span></div><div><em>Developer's repository link:</em> <span><span>https://github.com/PyFR/PyFR</span><svg><path></path></svg></span></div><div><em>Licensing provisions:</em> BSD 3-clause</div><div><em>Programming language:</em> Python (generating C/OpenMP, CUDA, OpenCL, HIP, Metal)</div><div><em>Nature of problem:</em> Accurate and efficient scale-resolving simulation of industrial flows.</div><div><em>Solution method:</em> Massively parallel cross-platform implementation of high-order accurate Flux Reconstruction schemes.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"311 ","pages":"Article 109567"},"PeriodicalIF":7.2,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529229","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Energy network for state estimation with random sensors and sparse labels","authors":"Yash Kumar ,&nbsp;Tushar ,&nbsp;Souvik Chakraborty","doi":"10.1016/j.cpc.2025.109566","DOIUrl":"10.1016/j.cpc.2025.109566","url":null,"abstract":"<div><div>State estimation is imperative while dealing with high-dimensional dynamical systems due to the unavailability of complete measurements. It plays a pivotal role in gaining insights, executing control, or optimizing design tasks. However, many deep learning approaches are constrained by the requirement for high-resolution labels and fixed sensor locations, limiting their practical applicability. To address these limitations, we propose a novel approach featuring an implicit optimization layer and a physics-based loss function capable of learning from sparse labels. This approach operates by minimizing the energy of neural network predictions, thereby accommodating varying sensor counts and locations. Our methodology is validated through the application of these models to two high-dimensional fluid problems: Burgers' equation and Flow Past Cylinder. Notably, our model exhibits robustness against noise in measurements, underscoring its effectiveness in practical scenarios.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"311 ","pages":"Article 109566"},"PeriodicalIF":7.2,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143552984","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":"New version of ZKCM, a C++ multiprecision matrix library usable for numerical studies of quantum information","authors":"Akira SaiToh","doi":"10.1016/j.cpc.2025.109564","DOIUrl":"10.1016/j.cpc.2025.109564","url":null,"abstract":"<div><div>Recent improvements in the ZKCM and ZKCM_QC libraries are presented in this announcement. ZKCM was released as a C++ library for multiprecision matrix computation and ZKCM_QC was developed as its extension for matrix-product-state (MPS) simulation of quantum circuits. Their parallel processing extensions using OpenMP and CUDA were briefly reported in a previous contribution [A. SaiToh, to appear in Proc. CCP2023]. Here, their most recent developments are reported, which include the employments of advanced FFT and Moore-Penrose inverse routines.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"311 ","pages":"Article 109564"},"PeriodicalIF":7.2,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143508993","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}