Computer Physics Communications最新文献

{"title":"Semtex: Development and application of the solver methodology for incompressible flows with generalized Newtonian rheologies","authors":"H.M. Blackburn ,&nbsp;M. Rudman ,&nbsp;J. Singh","doi":"10.1016/j.cpc.2025.109694","DOIUrl":"10.1016/j.cpc.2025.109694","url":null,"abstract":"<div><div>The methodology for simulation of incompressible flows with generalized Newtonian viscosity models, for example shear-thinning rheologies, within the <em>Semtex</em> framework of open-source spectral-element/Fourier flow solvers [1,2] is outlined. Direction is given regarding the rheology models employed and how appropriate parameters are derived and supplied to the solver. Exponential spatial convergence of solutions is demonstrated for both Cartesian and cylindrical geometries. Other example applications deal with DNS of turbulent flows in pipes. We use <em>Semtex</em> to highlight the central importance of adequate rheology characterization for accurate simulation of turbulent flows of generalized Newtonian fluids.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"315 ","pages":"Article 109694"},"PeriodicalIF":7.2,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144242149","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":"qlbm – A quantum lattice Boltzmann software framework","authors":"Călin A. Georgescu,&nbsp;Merel A. Schalkers,&nbsp;Matthias Möller","doi":"10.1016/j.cpc.2025.109699","DOIUrl":"10.1016/j.cpc.2025.109699","url":null,"abstract":"&lt;div&gt;&lt;div&gt;We present &lt;span&gt;qlbm&lt;/span&gt;, a Python software package designed to facilitate the development, simulation, and analysis of Quantum Lattice Boltzmann Methods (QBMs). &lt;span&gt;qlbm&lt;/span&gt; is a modular framework that introduces a quantum component abstraction hierarchy tailored to the implementation of novel QBMs. The framework interfaces with state-of-the-art quantum software infrastructure to enable efficient simulation and validation pipelines, and leverages novel execution and pre-processing techniques that significantly reduce the computational resources required to develop quantum circuits. We demonstrate the versatility of the software by showcasing multiple QBMs in 2D and 3D with complex boundary conditions, integrated within automated benchmarking utilities. Accompanying the source code are extensive test suites, thorough online documentation resources, analysis tools, visualization methods, and demos that aim to increase the accessibility of QBMs while encouraging reproducibility and collaboration.&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; &lt;span&gt;qlbm&lt;/span&gt;&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/10.17632/28hkvsg7p2.1&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/QCFD-Lab/qlbm&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; MPL-2.0&lt;/div&gt;&lt;div&gt;&lt;em&gt;Programming language:&lt;/em&gt; Python3&lt;/div&gt;&lt;div&gt;&lt;em&gt;Supplementary material:&lt;/em&gt; The documentation of is available at &lt;span&gt;&lt;span&gt;https://qcfd-lab.github.io/qlbm/&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;Nature of problem:&lt;/em&gt; The advent of quantum algorithms for computational fluid dynamics brings with it challenges that are new to the established field of computational physics. These challenges include the lack of standardized implementations of the still nascent quantum methods, the intense computational demands of developing and simulating quantum algorithms on hardware available today, and the absence of tools that integrate novel developments into established infrastructure. Because of these current limitations, physicists and mathematicians expend superfluous resources on tasks that more mature computational physics branches have surmounted long ago.&lt;/div&gt;&lt;div&gt;&lt;em&gt;Solution method:&lt;/em&gt; QLBM is a software package that provides an end-to-end development environment for quantum lattice Boltzmann methods. The modular design and flexible quantum circuit library provide a base for extending and generalizing quantum algorithms. Performance enhancements exploit the paradigm of quantum computing simulations to accelerate the speed at which researchers can verify the validity of their methods. Its integration with state-of-the-art quantum computing software and visualization tools increases the algorithms' accessibility. These features allow QLBM to effectively generate, simulate, and analyze quantum circuits for 2D","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"315 ","pages":"Article 109699"},"PeriodicalIF":7.2,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144242153","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":"Parallel diffusion operator for magnetized plasmas with improved spectral fidelity","authors":"Federico D. Halpern,&nbsp;Min-Gu Yoo,&nbsp;Brendan C. Lyons,&nbsp;Juan Diego Colmenares","doi":"10.1016/j.cpc.2025.109696","DOIUrl":"10.1016/j.cpc.2025.109696","url":null,"abstract":"<div><div>Diffusive transport processes in magnetized plasmas are highly anisotropic, with fast parallel transport along the magnetic field lines sometimes faster than perpendicular transport by orders of magnitude. This constitutes a major challenge for describing non-grid-aligned magnetic structures in Eulerian (grid-based) simulations. The present paper describes and validates a new method for parallel diffusion in magnetized plasmas based on the anti-symmetry representation [Halpern and Waltz, Phys. Plasmas 25, 060703 (2018)]. In the anti-symmetry formalism, diffusion manifests as a flow operator involving the logarithmic derivative of the transported quantity. Qualitative plane wave analysis shows that the new operator naturally yields better discrete spectral resolution compared to its conventional counterpart. Numerical simulations comparing the new method against existing finite difference methods are carried out, showing significant improvement. In particular, we find that combining anti-symmetry with finite differences in diagonally staggered grids essentially eliminates the so-called “artificial numerical diffusion” that affects conventional finite difference and finite volume methods.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"315 ","pages":"Article 109696"},"PeriodicalIF":7.2,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144242256","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":"Polar Shift: Charge carrier polarization energies in organic electronic materials","authors":"K. Kaklamanis,&nbsp;D.G. Papageorgiou","doi":"10.1016/j.cpc.2025.109700","DOIUrl":"10.1016/j.cpc.2025.109700","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Electronic polarization of charge carriers in the solid state plays an important role in organic electronics, as it alters the gas phase energy levels associated with phenomena such as charge transport, molecular doping, charge injection and charge separation at interfaces. In this article we present P&lt;span&gt;olar&lt;/span&gt; S&lt;span&gt;hift&lt;/span&gt;, a software package for calculating the polarization energy of an electron or hole charge carrier in organic electronic materials. The software uses an atomistic approach employing the microelectrostatics model. Molecular charge distributions are represented by atomic point charges, while the molecular polarizability is divided into distributed atomic contributions. The electrostatic and inductive components of the polarization energy are calculated separately. For the electrostatic interactions we propose an efficient cutoff–based scheme that allows fast yet accurate evaluation of the relevant energy. For the induction part we use a self–consistent iterative method based on modified field interaction tensors in the framework of the Thole model. P&lt;span&gt;olar&lt;/span&gt; S&lt;span&gt;hift&lt;/span&gt; can be applied to ideal molecular crystals, thermally disordered crystalline packings or completely amorphous materials. Many additional features are implemented such as calculation of the molecular polarizability tensor, fitting of molecular polarizabilities to reference values, different schemes for computing induction energies, and extrapolation of induction energies to the bulk limit. Special attention has been paid to the interoperability with other software packages, so P&lt;span&gt;olar&lt;/span&gt; S&lt;span&gt;hift&lt;/span&gt; can obtain the required input from various widely used file types such as pdb, mol2 or even binary dcd files. The software is parallelized using the MPI standard thus exploiting a wide range of shared and distributed memory computer architectures. P&lt;span&gt;olar&lt;/span&gt; S&lt;span&gt;hift&lt;/span&gt; is applied to eight different test cases of prototype organic electronics materials demonstrating its capabilities, and the results are compared with existing literature.&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; P&lt;span&gt;olar&lt;/span&gt; S&lt;span&gt;hift&lt;/span&gt;&lt;/div&gt;&lt;div&gt;&lt;em&gt;CPC Library link to program files:&lt;/em&gt; &lt;span&gt;&lt;span&gt;&lt;span&gt;https://doi.org/10.17632/26ck9stzh9.1&lt;/span&gt;&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;&lt;span&gt;http://cmsl.materials.uoi.gr/polar-shift&lt;/span&gt;&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; GPLv2&lt;/div&gt;&lt;div&gt;&lt;em&gt;Programming language:&lt;/em&gt; Fortran 2008&lt;/div&gt;&lt;div&gt;&lt;em&gt;Supplementary material:&lt;/em&gt; User manual (45 pages), 22 annotated examples with reference output, input and output files for the eight test cases described in the paper.&lt;/div&gt;&lt;div&gt;&lt;em&gt;Nature of problem:&lt;/em&gt; Electronic polarization of charge carriers in organic electronic materials is responsible for altering key quantities from their gas phase coun","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"315 ","pages":"Article 109700"},"PeriodicalIF":7.2,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144242152","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":"Massive-scale simulations of 2D Ising and Blume-Capel models on rack-scale multi-GPU systems","authors":"Mauro Bisson ,&nbsp;Massimo Bernaschi ,&nbsp;Massimiliano Fatica ,&nbsp;Nikolaos G. Fytas ,&nbsp;Isidoro González-Adalid Pemartín ,&nbsp;Víctor Martín-Mayor ,&nbsp;Alexandros Vasilopoulos","doi":"10.1016/j.cpc.2025.109690","DOIUrl":"10.1016/j.cpc.2025.109690","url":null,"abstract":"&lt;div&gt;&lt;div&gt;We present high-performance implementations of the two-dimensional Ising and Blume-Capel models for large-scale, multi-GPU simulations. Our approach takes full advantage of the NVIDIA GB200 NVL72 system, which features up to 72 GPUs interconnected via high-bandwidth NVLink, enabling direct GPU-to-GPU memory access across multiple nodes. By utilizing Fabric Memory and an optimized Monte Carlo kernel for the Ising model, our implementation supports simulations of systems with linear sizes up to &lt;span&gt;&lt;math&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;23&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;, corresponding to approximately 70 trillion spins. This allows for a peak processing rate of nearly &lt;span&gt;&lt;math&gt;&lt;mn&gt;1.15&lt;/mn&gt;&lt;mo&gt;×&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;5&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt; lattice updates per nanosecond—setting a new performance benchmark for Ising model simulations. Additionally, we introduce a custom protocol for computing correlation functions, which strikes an optimal balance between computational efficiency and statistical accuracy. This protocol enables large-scale simulations without incurring prohibitive runtime costs. Benchmark results show near-perfect strong and weak scaling up to 64 GPUs, demonstrating the effectiveness of our approach for large-scale statistical physics simulations.&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; cuIsing (optimized)&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/ppkwwmcpwg.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;Licensing provisions:&lt;/em&gt; MIT license&lt;/div&gt;&lt;div&gt;&lt;em&gt;Programming languages:&lt;/em&gt; CUDA C&lt;/div&gt;&lt;div&gt;&lt;em&gt;Nature of problem:&lt;/em&gt; Comparative studies of the critical dynamics of the Ising and Blume-Capel models are essential for gaining deeper insights into phase transitions, enhancing computational methods, and developing more accurate models for complex physical systems. To minimize finite-size effects and optimize the statistical quality of simulations, large-scale simulations over extended time scales are necessary. To support this, we provide two high-performance codes capable of running simulations with up to 70 trillion spins.&lt;/div&gt;&lt;div&gt;&lt;em&gt;Solution method:&lt;/em&gt; We present updated versions of our multi-GPU code for Monte Carlo simulations, implementing both the Ising and Blume-Capel models. These codes take full advantage of multi-node NVLink systems, such as the NVIDIA GB200 NVL72, enabling scaling across GPUs connected across different nodes within the same NVLink domain. Communication between GPUs is handled seamlessly via Fabric Memory–a novel memory allocation technique that facilitates direct memory access between GPUs within the same domain, eliminating the need for explicit data transfers. By employing highly optimized CUDA kernels for the Metropolis algorithm and a custom protocol that reduces the computational overhead of the correlation function, our implementa","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"315 ","pages":"Article 109690"},"PeriodicalIF":7.2,"publicationDate":"2025-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144230605","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":"Monte Carlo phase space integration of multiparticle cross sections with carlomat_4.5","authors":"Karol Kołodziej","doi":"10.1016/j.cpc.2025.109697","DOIUrl":"10.1016/j.cpc.2025.109697","url":null,"abstract":"<div><div>Multidimensional phase space integrals must be calculated in order to obtain predictions for total or differential cross sections, or to simulate unweighted events of multiparticle reactions. The corresponding matrix elements, already in the leading order, receive contributions typically from dozens of thousands of the Feynman diagrams, many of which often involve strong peaks due to denominators of some Feynman propagators approaching their minima. As the number of peaks exceeds by far the number of integration variables, such integrals can practically be performed within the multichannel Monte Carlo approach, with different phase space parameterizations, each designed to smooth possibly a few peaks at a time. This obviously requires a lot different phase space parameterizations which, if possible, should be generated and combined in a single multichannel Monte Carlo procedure in a fully automatic way. A few different approaches to the calculation of the multidimensional phase space integrals have been incorporated in version 4.5 of the multipurpose Monte Carlo program <span>carlomat</span>. The present work illustrates how <span>carlomat_4.5</span> can facilitate the challenging task of calculating the multidimensional phase space integrals.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"315 ","pages":"Article 109697"},"PeriodicalIF":7.2,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144204338","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":"Hyper Boris integrators for kinetic plasma simulations","authors":"Seiji Zenitani ,&nbsp;Tsunehiko N. Kato","doi":"10.1016/j.cpc.2025.109695","DOIUrl":"10.1016/j.cpc.2025.109695","url":null,"abstract":"<div><div>We propose a family of numerical solvers for the nonrelativistic Newton–Lorentz equation in kinetic plasma simulations. The new solvers extend the standard 4-step Boris procedure, which has second-order accuracy in time, in three ways. First, we repeat the 4-step procedure multiple times, using an <em>n</em>-times smaller timestep (<span><math><mi>Δ</mi><mi>t</mi><mo>/</mo><mi>n</mi></math></span>). We derive a formula for the arbitrary subcycling number <em>n</em>, so that we obtain the result without repeating the same calculations. Second, prior to the 4-step procedure, we apply Boris-type gyrophase corrections to the electromagnetic field. In addition to a well-known correction to the magnetic field, we correct the electric field in an anisotropic manner to achieve higher-order (<span><math><mi>N</mi><mo>=</mo><mn>2</mn><mo>,</mo><mn>4</mn><mo>,</mo><mn>6</mn><mo>…</mo></math></span>th order) accuracy. Third, combining these two methods, we propose a family of high-accuracy particle solvers, <em>the hyper Boris solvers</em>, which have two hyperparameters of the subcycling number <em>n</em> and the order of accuracy, <em>N</em>. The <em>n</em>-cycle <em>N</em>th-order solver gives a numerical error of <span><math><mo>∼</mo><msup><mrow><mo>(</mo><mi>Δ</mi><mi>t</mi><mo>/</mo><mi>n</mi><mo>)</mo></mrow><mrow><mi>N</mi></mrow></msup></math></span> at affordable computational cost.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"315 ","pages":"Article 109695"},"PeriodicalIF":7.2,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144212973","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":"GRASPC – GRASP package adapted for the generation of continuum orbitals wave functions","authors":"Paweł Syty ,&nbsp;Michał Piłat ,&nbsp;Józef E. Sienkiewicz","doi":"10.1016/j.cpc.2025.109691","DOIUrl":"10.1016/j.cpc.2025.109691","url":null,"abstract":"<div><div>The GRASP package (<span><span>https://github.com/compas/grasp</span><svg><path></path></svg></span>) is a widely used tool for performing fully relativistic bound electron structure calculations of atoms. Its latest official release is GRASP2018, but it has been continuously developed since then.</div><div>The presented code, GRASPC, is the adaptation of that package allowing for calculations of the continuum orbital of electrons elastically scattered from atoms and ions. The calculated continuum orbital can be normalized using the per-energy normalization procedure. Then, the phase shifts are calculated by comparing the computed wave function with the free electron wave function in the asymptotic region. Scattering lengths are estimated not only for widely used very low energy scattering but also using an unusual approach with a “zero energy” wave function.</div><div>The main idea behind GRASPC is to use as many computational apparatus as they are implemented in GRASP (e.g., building the atomic and configuration state functions, calculating the potentials, angular coefficients and integrals, constructing the Dirac-Coulomb Hamiltonian, performing self-consistent calculations) by adapting them to calculate the wave function of the scattered electron. This adaptation is entirely transparent for usual calculations in GRASP (bound states and their properties). The default flow changes only when calculations involving continuum orbital are requested and different outputs are produced. This approach, combined with the retention of the typical interactive user interface, allows GRASP users to adapt rapidly to the new type of calculation.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"315 ","pages":"Article 109691"},"PeriodicalIF":7.2,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144204339","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":"Numerically stable neural network for simulating Kardar-Parisi-Zhang growth in the presence of uncorrelated and correlated noises","authors":"Tianshu Song ,&nbsp;Hui Xia","doi":"10.1016/j.cpc.2025.109682","DOIUrl":"10.1016/j.cpc.2025.109682","url":null,"abstract":"<div><div>Numerical simulations are essential tools for exploring the dynamic scaling properties of the nonlinear Kadar-Parisi-Zhang (KPZ) equation. Yet the inherent nonlinearity frequently causes numerical divergence within the strong-coupling regime using conventional simulation methods. To sustain the numerical stability, previous works either utilized discrete growth models belonging to the KPZ universality class or modified the original nonlinear term by the designed specified operators. However, recent studies revealed that these strategies could cause abnormal results. Motivated by the above-mentioned facts, we propose a convolutional neural network-based method to simulate the KPZ equation driven by uncorrelated and correlated noises, aiming to overcome the challenge of numerical divergence, and obtaining reliable scaling exponents. We first train the neural network to represent the determinant terms of the KPZ equation in a data-driven manner. Then, we perform simulations for the KPZ equation with various types of temporally and spatially correlated noises. The experimental results demonstrate that our proposed neural network could effectively estimate the scaling exponents eliminating numerical divergence in both (1+1)- and (2+1)-dimensions.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"315 ","pages":"Article 109682"},"PeriodicalIF":7.2,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144195728","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":"TeNeS-v2: Enhancement for real-time and finite temperature simulations of quantum many-body systems","authors":"Yuichi Motoyama ,&nbsp;Tsuyoshi Okubo ,&nbsp;Kazuyoshi Yoshimi ,&nbsp;Satoshi Morita ,&nbsp;Tatsumi Aoyama ,&nbsp;Takeo Kato ,&nbsp;Naoki Kawashima","doi":"10.1016/j.cpc.2025.109692","DOIUrl":"10.1016/j.cpc.2025.109692","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Quantum many-body systems are challenging targets for computational physics due to their large number of degrees of freedom. The tensor networks, particularly Tensor Product States (TPS) and Projected Entangled Pair States (PEPS), effectively represent these systems on two-dimensional lattices. However, the technical complexity of TPS/PEPS-based coding can be challenging for many researchers to manage effectively. To reduce this problem, we developed &lt;span&gt;TeNeS&lt;/span&gt; (Tensor Network Solver). This paper introduces &lt;span&gt;TeNeS&lt;/span&gt;-v2, which extends &lt;span&gt;TeNeS&lt;/span&gt; with real-time and finite temperature simulations, providing deeper insights into quantum many-body systems. We detail the new algorithms, input/output design, and application examples, demonstrating &lt;span&gt;TeNeS&lt;/span&gt;-v2's applicability to various quantum spin and Bose models on two-dimensional lattices.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;&lt;h3&gt;New version program summary&lt;/h3&gt;&lt;div&gt;&lt;em&gt;Program Title:&lt;/em&gt; &lt;span&gt;TeNeS&lt;/span&gt;&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/psm26xxbvd.2&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/issp-center-dev/TeNeS&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; GPLv3&lt;/div&gt;&lt;div&gt;&lt;em&gt;Programming language:&lt;/em&gt; C++11&lt;/div&gt;&lt;div&gt;&lt;em&gt;Journal reference of previous version:&lt;/em&gt; Comput. Phys. Commun. (2022) 279, 108437, doi:&lt;span&gt;&lt;span&gt;10.1016/j.cpc.2022.108437&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;Reasons for the new version:&lt;/em&gt; To extend the capabilities of &lt;span&gt;TeNeS&lt;/span&gt; to include real-time and finite temperature simulations, enabling deeper insights into quantum many-body systems beyond ground states.&lt;/div&gt;&lt;div&gt;&lt;em&gt;Summary of revisions:&lt;/em&gt; &lt;span&gt;TeNeS&lt;/span&gt;-v2 introduces real-time evolution and finite temperature simulation capabilities, expanding the range of quantum many-body phenomena that can be studied.&lt;/div&gt;&lt;div&gt;&lt;em&gt;Nature of problem:&lt;/em&gt; Quantum many-body systems are extremely difficult to simulate because of the huge dimension of the Hilbert space. Conventional methods have difficulty in accurately representing these systems, especially for properties beyond small lattices and ground states. Advanced computational techniques are required to efficiently capture the dynamics and thermal properties of these systems.&lt;/div&gt;&lt;div&gt;&lt;em&gt;Solution method:&lt;/em&gt; &lt;span&gt;TeNeS&lt;/span&gt; employs tensor networks, specifically Tensor Product States (TPS) and Projected Entangled Pair States (PEPS), to efficiently represent quantum many-body states on two-dimensional lattices. The real-time evolution is handled through a straightforward extension of imaginary time evolution methods, allowing the study of dynamical properties. Finite temperature simulations are conducted using an imaginary time evolution approach starting from the infinite-temperature mixed state. These methods enable the accurate calculation o","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"315 ","pages":"Article 109692"},"PeriodicalIF":7.2,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144195532","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}