Article
Engineering, Aerospace
Libin Ma, Chao Yan, Jian Yu
Summary: The demand for high-fidelity simulations of compressible turbulence on complex geometries has led to the development of various high-order methods. However, these methods may encounter issues such as spurious oscillations or blow up for strongly compressible flows. In this study, a modified approach called MDAEX was proposed to extend the MDA model to lower orders and introduced additional control on the value of artificial viscosity. The results indicate that the MDAEX model performs better than the MDA model for P2 and P3, providing improved accuracy and capturing flow structures for shock-dominated flows.
Article
Mathematics
Tingting Xiang, Guodong Wang, Suping Zhang
Summary: A new modified Engquist-Osher-type flux-splitting scheme is proposed to approximate scalar conservation laws with discontinuous flux function in space. By compensating for the discontinuity of fluxes, a high-order accurate scheme is achieved, which maintains equilibrium state across the jump in space. This scheme demonstrates good performance through examples provided in the study.
Article
Computer Science, Interdisciplinary Applications
Alexander Cicchino, David C. Del Rey Fernandez, Siva Nadarajah, Jesse Chan, Mark H. Carpenter
Summary: Provably stable flux reconstruction (FR) schemes for partial differential equations in curvilinear coordinates are derived. The analysis shows that the split form is essential for developing stable DG schemes and motivates the construction of metric dependent ESFR correction functions. The proposed FR schemes differ from previous schemes by incorporating the correction functions on the full split form of equations. Numerical verification demonstrates stability and optimal orders of convergence of the proposed FR schemes.
JOURNAL OF COMPUTATIONAL PHYSICS
(2022)
Article
Chemistry, Physical
Nestor Ghenzi, Tae Won Park, Seung Soo Kim, Hae Jin Kim, Yoon Ho Jang, Kyung Seok Woo, Cheol Seong Hwang
Summary: This study experimentally and numerically investigates multiple switching modes in a Ta2O5/HfO2 memristor through reservoir computing (RC) simulation, revealing the significance of nonlinearity and heterogeneity in the RC framework. Unlike previous studies that employed homogeneous reservoirs, heterogeneity is introduced by combining different behaviors of the memristor units. The findings demonstrate the importance of these factors in improving pattern recognition performance in heterogeneous memristor RC systems with similar physical structures.
NANOSCALE HORIZONS
(2023)
Article
Computer Science, Theory & Methods
Sergio Santander-Jimenez, Miguel A. Vega-Rodriguez, Leonel Sousa
Summary: This study explores the combination of multi-level parallelism and heterogeneous computing to address a significant multiobjective problem in bioinformatics. By proposing a parallel metaheuristic approach, efficient computations are achieved on CPU+GPU systems. Experimental evaluations demonstrate the benefits of using multi-level, heterogeneous strategies, including high accelerations and significant energy savings without compromising multiobjective solution quality.
FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF ESCIENCE
(2022)
Article
Computer Science, Software Engineering
Fernanda G. O. Passos, Vinod E. F. Rebello
Summary: Backtracking branch-and-prune algorithms and their variants are widely used exhaustive search tree techniques for solving optimization problems in various scientific fields. However, they often require significant computing power for real-world problem sizes. This paper proposes a strategy to efficiently execute parallel BP algorithms on shared or heterogeneous distributed systems.
CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE
(2023)
Article
Computer Science, Interdisciplinary Applications
Mohsen Hamedi, Brian C. Vermeire
Summary: This paper investigates the stability issues of simulating unsteady turbulent flows near complex geometries using filtering and its parametrization. A new exponential filtering operator is proposed and optimal filtering parameters are obtained through numerous numerical tests. Results show that the filtered solutions can stabilize the simulations while maintaining high-order accuracy.
COMPUTERS & FLUIDS
(2022)
Article
Computer Science, Interdisciplinary Applications
Marie-Pier Bolduc, Ramin Ghoreishi, Brian C. Vermeire
Summary: This paper explores the accuracy of the EDAC scheme on moving and deforming domains using a high-order flux reconstruction (FR) spatial discretization. The accuracy is verified using the method of manufactured solutions and simulations of various flow cases. Results show that artificial compressibility factors combined with high-order solution polynomials can recover reference solutions, demonstrating the suitability of FR discretizations of EDAC for incompressible flows on moving and deforming domains.
COMPUTERS & FLUIDS
(2023)
Article
Computer Science, Interdisciplinary Applications
Brian C. Vermeire
Summary: This study presents a framework for implicit large eddy simulation (ILES) of incompressible flows by combining the entropically damped artificial compressibility (EDAC) method with the flux reconstruction (FR) approach. Experimental results demonstrate that the method is accurate and stable for low-order solutions, while higher-order solutions exhibit significantly higher accuracy and lower divergence error compared to reference direct numerical simulation.
COMPUTERS & FLUIDS
(2024)
Article
Computer Science, Interdisciplinary Applications
Zhiqiang Yang, Yi Sun, Junzhi Cui, Qiang Ma
Summary: A novel high-order three-scale reduced homogenization approach is introduced for analyzing nonlinear heterogeneous materials with multiple periodic microstructures. The method efficiently reduces the computational cost by providing a reduced model form for solving high-order nonlinear local cell problems, and accurately predicts macroscopic nonlinear properties while capturing microscale and mesoscale behaviors of the composites.
JOURNAL OF COMPUTATIONAL PHYSICS
(2021)
Article
Computer Science, Interdisciplinary Applications
Victor C. B. Sousa, Carlo Scalo
Summary: A novel approach to shock capturing for high-order flux reconstruction schemes is proposed based on the mathematical formalism of the filtered governing equations. The method utilizes the Legendre spectral viscosity subfilter scale closure model to simulate shocks and achieves high-resolution power and robustness.
JOURNAL OF COMPUTATIONAL PHYSICS
(2022)
Article
Computer Science, Interdisciplinary Applications
Jabir Al-Salami, Mohamed M. Kamra, Changhong Hu
Summary: This paper presents a simple and highly accurate method for capturing sharp interfaces moving in divergence-free velocity fields using the high-order Flux Reconstruction approach on unstructured grids. A novel, preconditioned and localized phase-field method is developed to address the susceptibility to the Gibbs phenomenon of high-order methods, significantly improving accuracy with little added computational effort. The method's high accuracy and locality offer a promising route to carrying out massively-parallel, high accuracy simulations of multi-phase, incompressible phenomena.
JOURNAL OF COMPUTATIONAL PHYSICS
(2021)
Article
Mathematics, Applied
Zheng Gong, Gefei Deng, Chenge An, Zi Wu, Xudong Fu
Summary: This study presents a high order finite difference solver for direct numerical simulations of turbidity currents. By optimizing parallel configurations and searching for the fastest solver scheme, the efficiency and performance of the simulations are improved. Benchmark simulations show good agreements with data obtained through spectral methods.
COMPUTERS & MATHEMATICS WITH APPLICATIONS
(2022)
Article
Computer Science, Interdisciplinary Applications
W. Trojak, F. D. Witherden
Summary: A novel inline data compression method for single-precision vectors in three dimensions is presented, achieving a fixed compression ratio of 1.5. Numerical evaluation within the context of high-order computational fluid dynamics shows results comparable to those without compression. Performance evaluation on an NVIDIA Titan V GPU demonstrates a 1.5x speedup can be achieved.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Computer Science, Artificial Intelligence
Jesus Guillermo Falcon-Cardona, Raquel Hernandez Gomez, Carlos A. Coello Coello, Ma. Guadalupe Castillo Tapia
Summary: This paper presents a survey of parallel implementations of multi-objective evolutionary algorithms (pMOEAs), discussing their significance in tackling computationally expensive applications, describing taxonomy and methods review, and proposing open questions for further research.
SWARM AND EVOLUTIONARY COMPUTATION
(2021)
Article
Computer Science, Interdisciplinary Applications
Usman Riaz, E. Seegyoung Seol, Robert Hager, Mark S. Shephard
Summary: The accurate representation and effective discretization of a problem domain into a mesh are crucial for achieving high-quality simulation results and computational efficiency. This work presents recent developments in extending an automated tokamak modeling and meshing infrastructure to better support the near flux field following meshing requirements of the XGC Gyro-kinetic Code.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Zhenglu Li, Gabriel Antonius, Yang-Hao Chan, Steven G. Louie
Summary: This article presents a workflow for practical calculations of electron-phonon coupling and includes the effect of many-electron correlations using GW perturbation theory. The workflow combines different software packages to enable accurate calculations at the level of quasiparticle band structures.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Akihiro Koide, Sara Rabouli, Pierre Le Meur, Sylvain Tricot, Philippe Schieffer, Didier Sebilleau, Calogero R. Natoli
Summary: We present the MsSpec Atomic Scattering Amplitude Package (MASAP), which includes a computation program and a graphical interface for generating atomic scattering amplitude (ASA). The study investigates the applicability of plane wave (PW) and curved spherical wave (SW) scattering in describing electron propagation. The results show that the imaginary part of the optical potential enhances the elastic scattering in the forward direction but causes damping effects in other directions.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
A. Bagci, Gustavo A. Aucar
Summary: The electron repulsion integrals over Slater-type orbitals with non-integer principal quantum numbers are investigated in this study. These integrals are important in calculations of many-electron systems. New relationships free from hyper-geometric functions are derived to simplify the calculations. With the use of auxiliary functions and straightforward recurrence relationships, these integrals can be efficiently computed, providing initial conditions for the evaluation of expectation values and potentials.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Andrzej Daniluk
Summary: RHEED_DIFF_2D is an open-source software for qualitative numerical simulations of RHEED oscillation intensity changes with layer deposition, used for interpreting heteroepitaxial structures under different scattering crystal potential models.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Niklas Kuehl, Hendrik Fischer, Michael Hinze, Thomas Rung
Summary: The article presents a strategy and algorithm for simulation-accompanying, incremental Singular Value Decomposition (SVD) for time-evolving, spatially parallel discrete data sets. The proposed method improves computational efficiency by introducing a bunch matrix, resulting in higher accuracy and practical applicability.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Jose M. Rodriguez-Borbon, Xian Wang, Adrian P. Dieguez, Khaled Z. Ibrahim, Bryan M. Wong
Summary: This paper presents an open-source software package called TRAVOLTA for massively parallelized quantum optimal control calculations on GPUs. The TRAVOLTA package is an improvement on the previous NIC-CAGE algorithm and incorporates algorithmic improvements for faster convergence. Three different variants of GPU parallelization are examined to evaluate their performance in constructing optimal control fields in various quantum systems. The benchmarks show that the GPU-enhanced TRAVOLTA code produces the same results as previous CPU-based algorithms but with a speedup of more than ten times. The GPU enhancements and algorithmic improvements allow large quantum optimal control calculations to be efficiently executed on modern multi-core computational hardware.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Weijie Hua
Summary: This work introduces a program called MCNOX for computing and analyzing ultrafast nonlinear X-ray spectra. It is designed for cutting-edge applications in photochemistry/photophysics enabled by X-ray free-electron lasers and high harmonic generation light sources. The program can calculate steady-state X-ray absorption spectroscopy and three types of ultrafast nonlinear X-ray spectra, and it is capable of identifying major electronic transitions and providing physical and chemical insights from complex signals.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Leandro Benatto, Omar Mesquita, Lucimara S. Roman, Rodrigo B. Capaz, Graziani Candiotto, Marlus Koehler
Summary: Photoluminescence Quenching Simulator (PLQ-Sim) is a user-friendly software for studying the dynamics of photoexcited states at the interface between organic semiconductors. It provides important information on organic photovoltaic and photothermal devices and calculates transfer rates and quenching efficiency.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Dongming Li, James Kestyn, Eric Polizzi
Summary: This study introduces a practical and efficient approach to calculate the all-electron full potential band structure in real space using a finite element basis. Instead of the k-space method, this method solves the Kohn-Sham equation self-consistently within a larger finite system enclosing the unit-cell. Non-self-consistent calculations are then performed in the Brillouin zone to obtain the band structure results, which are found to be in excellent agreement with the pseudopotential k-space method. Furthermore, the study successfully observes the band bending of core electrons.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
R. Kleiber, M. Borchardt, R. Hatzky, A. Koenies, H. Leyh, A. Mishchenko, J. Riemann, C. Slaby, J. M. Garcia-Regana, E. Sanchez, M. Cole
Summary: This paper describes the current state of the EUTERPE code, focusing on the implemented models and their numerical implementation. The code is capable of solving the multi-species electromagnetic gyrokinetic equations in a three-dimensional domain. It utilizes noise reduction techniques and grid resolution transformation for efficient computation. Additionally, various hybrid models are implemented for comparison and the study of plasma-particle interactions. The code is parallelized for high scalability on multiple CPUs.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Pengliang Yang
Summary: This paper presents an open source software called SMIwiz, which combines seismic modelling, reverse time migration, and full waveform inversion into a unified computer implementation. SMIwiz supports both 2D and 3D simulations and provides various computational recipes for efficient calculation. Its independent processing and batchwise job scheduling ensure scalability, and its viability is demonstrated through applications on benchmark models.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Christian Tantardini, Miroslav Ilias, Matteo Giantomassi, Alexander G. Kvashnin, Valeria Pershina, Xavier Gonze
Summary: Material discovery has been an active research field, and this study focuses on developing pseudopotentials for actinides and super-heavy elements. These pseudopotentials are crucial for accurate first-principles calculations and simulations.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
S. Blanes, F. Casas, C. Gonzalez, M. Thalhammer
Summary: This paper explores the extension of modified potential operator splitting methods to specific classes of nonlinear evolution equations. Numerical experiments confirm the advantages of the proposed fourth-order modified operator splitting method over traditional splitting methods in dealing with Gross-Pitaevskii systems.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Siegfried Kaidisch, Thomas U. Hilger, Andreas Krassnigg, Wolfgang Lucha
Summary: Motivated by a use case in theoretical hadron physics, this paper revisits an application of a pole-sum fit to dressing functions of a confined quark propagator. Specifically, it investigates approaches to determine the number and positions of singularities closest to the origin for a function known numerically on a specific grid on the positive real axis. Comparing the efficiency of standard techniques to a pure artificial-neural-network approach and a combination of both, it finds that the combined approach is more efficient. This approach can be applied to similar situations where the positions of poles need to be estimated quickly and reliably from real-axis information alone.
COMPUTER PHYSICS COMMUNICATIONS
(2024)