Article
Astronomy & Astrophysics
Tyler D. Blanton, Stephen R. Sharpe
Summary: This paper discusses the scattering amplitudes of three-particle systems consisting of two identical particles and a different particle, deriving the formalism needed to extract these amplitudes. By using a relativistic formalism and diagrammatic analysis, the spectrum and scattering amplitudes of such systems are studied.
Article
Astronomy & Astrophysics
Zachary T. Draper, Stephen R. Sharpe
Summary: This study investigates pion-pion scattering in partially-quenched twisted-mass lattice QCD, revealing issues related to discretization errors and violation of unitarity. It proposes a systematic solution for reducing discretization errors by calculating the I = 2 scattering amplitude, while indicating that the error from the violation of unitarity is challenging to minimize in practice.
Article
Astronomy & Astrophysics
Szabolcs Borsanyi, Denes Sexty
Summary: The study utilizes the Density of States (DoS) method to simulate the topological susceptibility at high temperatures, revealing findings perfectly consistent with a free instanton gas.
Article
Astronomy & Astrophysics
Chien-Yeah Seng, Vincenzo Cirigliano, Xu Feng, Mikhail Gorchtein, Luchang Jin, Gerald A. Miller
Summary: Recent estimates suggest that the strong isospin-symmetry breaking (ISB) corrections to the Fermi matrix element in free neutron decay may be one order of magnitude larger than the naive estimate based on a theorem. To investigate this claim, we derive a general expression for the leading ISB correction to hadronic Fermi matrix elements, which can be computed from first principles. Our formalism opens up the possibility of determining this correction in the neutron sector with fully-controlled theory uncertainties.
Article
Physics, Multidisciplinary
Jeremy R. Green, Andrew D. Hanlon, Parikshit M. Junnarkar, Hartmut Wittig
Summary: This study presents the first exploration of baryon-baryon interactions in the continuum limit of lattice QCD, revealing unexpectedly large lattice artifacts impacting the binding energy. By applying variational methods and Luscher's finite-volume quantization conditions, scattering phase shifts can be determined from the spectrum, leading to an estimate of the binding energy of the H dibaryon in three-flavor QCD.
PHYSICAL REVIEW LETTERS
(2021)
Article
Astronomy & Astrophysics
Xiang Gao, Andrew D. Hanlon, Nikhil Karthik, Swagato Mukherjee, Peter Petreczky, Philipp Scior, Shuzhe Shi, Sergey Syritsyn, Yong Zhao, Kai Zhou
Summary: In this study, lattice QCD calculations were performed to determine the valence parton distribution function of the pion, using next-to-next-leading-order perturbative QCD matching. The results are in good agreement with global fits to experimental data.
Article
Astronomy & Astrophysics
Andrew W. Jackura, Raul A. Briceno, Sebastian M. Dawid, Md Habib E. Islam, Connor McCarty
Summary: This study presents a simple scheme for solving relativistic integral equations for three-body amplitudes, exploring different solving strategies and discussing ways of incorporating bound-state pole contribution in the integral equations. The methods presented allow for determination of amplitudes above the three-body threshold and further the objective for directly extracting three-hadron scattering amplitudes from lattice QCD.
Article
Astronomy & Astrophysics
Yin Lin, Aaron S. Meyer, Steven Gottlieb, Ciaran Hughes, Andreas S. Kronfeld, James N. Simone, Alexei Strelchenko
Summary: This study continues the investigation of lattice-QCD baryon physics using staggered fermions, demonstrating how to calculate baryon matrix elements and verifying the methodology by calculating isovector charges. The results show the potential of highly improved staggered quarks for precision calculations of baryon properties.
Article
Computer Science, Interdisciplinary Applications
Fabian Joswig, Simon Kuberski, Justus T. Kuhlmann, Jan Neuendorf
Summary: We introduce pyerrors, a Python package for statistical error analysis of Monte Carlo data. It combines linear error propagation using automatic differentiation with the Gamma-method for reliable estimation of autocorrelation times. pyerrors allows for easy combination of data from different sources while preserving the information on the origin of error components. It can be seamlessly integrated into the existing scientific python ecosystem for efficient and compact analyses.
COMPUTER PHYSICS COMMUNICATIONS
(2023)
Article
Astronomy & Astrophysics
Matteo Bresciani, Mattia Dalla Brida, Leonardo Giusti, Michele Pepe, Federico Rapuano
Summary: This paper computes the renormalization constant of the flavour-singlet local vector current in lattice QCD with 3 massless flavours using non-perturbative methods. The constant is determined by comparing the expectation values of the conserved and local vector currents under specific conditions. The obtained results show high accuracy and are obtained through Monte Carlo simulations.
Article
Physics, Multidisciplinary
Norman Christ, Xu Feng, Luchang Jin, Cheng Tu, Yidi Zhao
Summary: We extend the application of lattice QCD to calculate the rare decay pi(0) -> e(+)e(-) mediated by two photons. By combining Minkowski-and Euclidean-space methods, we are able to directly calculate the complex amplitude describing this decay from the underlying theories. The results provide more accurate values for various parameters and lay the foundation for further calculations on the two-photon-mediated decay amplitude contributing to the rare decay K -> mu(+)mu(-).
PHYSICAL REVIEW LETTERS
(2023)
Article
Astronomy & Astrophysics
Jan M. Pawlowski, Manuel Scherzer, Christian Schmidt, Felix P. G. Ziegler, Felix Ziesche
Summary: We propose a novel simulation strategy for Yang-Mills theories with a complex coupling, based on the Lefschetz thimble decomposition. This approach can potentially be adapted to QCD at finite density and real-time simulations, offering a solution to sign problems in Monte Carlo calculations within models with complex actions. Our algorithm demonstrates exponential improvements over standard reweighting approaches, despite facing a residual sign problem.
Article
Astronomy & Astrophysics
Frank X. Lee, Andrei Alexandru, Ruairi Brett
Summary: This article focuses on precise calculations of scattering phase shifts and resonance parameters in the two-body sector of lattice QCD. The study derives higher-order quantization conditions and introduces a method for transparently cross-checking the results, which is essential given the involved derivations of these formulas.
Article
Astronomy & Astrophysics
Matteo Giordano, Kornel Kapas, Sandor D. Katz, Attila Pasztor, Zoltan Tulipant
Summary: We investigate the 2+1-dimensional XY model at nonzero chemical potential on deformed integration manifolds, and present numerical evidence showing exponential reduction of the sign problem with respect to mu 2 and spatial volume. We also introduce a new approach to optimization based on reweighting to reduce computational cost.
Article
Astronomy & Astrophysics
Yan Lyu, Hui Tong, Takuya Sugiura, Sinya Aoki, Takumi Doi, Tetsuo Hatsuda, Jie Meng, Takaya Miyamoto
Summary: Optimized interpolating operators are constructed using the HAL QCD method, which are dominantly coupled to each eigenstate of two baryons. The validity of these operators is tested by considering heavy dibaryons??3Q??3Q (Q = s, c) calculated by (2 + 1)-flavor lattice QCD simulations. The results show that the optimized operators provide effective energies of the ground and excited states and can reliably extract the potential V(r).
Article
Computer Science, Software Engineering
Peter M. Kelly, Paul D. Coddington, Andrew L. Wendelborn
CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE
(2009)
Article
Computer Science, Theory & Methods
Donglai Zhang, Paul Coddington, Andrew Wendelborn
FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF GRID COMPUTING AND ESCIENCE
(2011)
Article
Computer Science, Hardware & Architecture
Nor Asilah Wati Abdul Hamid, Paul Coddington
INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS
(2010)
Proceedings Paper
Physics, Nuclear
S. Zhang, L. Boland, P. Coddington, M. Sevior
20TH INTERNATIONAL CONFERENCE ON COMPUTING IN HIGH ENERGY AND NUCLEAR PHYSICS (CHEP2013), PARTS 1-6
(2014)
Proceedings Paper
Physics, Nuclear
Antonio Limosani, Lucien Boland, Paul Coddington, Sean Crosby, Joanna Huang, Martin Sevior, Ross Wilson, Shunde Zhang
20TH INTERNATIONAL CONFERENCE ON COMPUTING IN HIGH ENERGY AND NUCLEAR PHYSICS (CHEP2013), PARTS 1-6
(2014)
Article
Computer Science, Hardware & Architecture
DA Grove, PD Coddington
JOURNAL OF SUPERCOMPUTING
(2005)
Article
Computer Science, Hardware & Architecture
DA Grove, PD Coddington
PERFORMANCE EVALUATION
(2005)
Article
Computer Science, Theory & Methods
KA Hawick, PD Coddington, HA James
PARALLEL COMPUTING
(2003)
Article
Astronomy & Astrophysics
JM Zanotti, S Bilson-Thompson, FDR Bonnet, PD Coddington, DB Leinweber, AG Williams, JB Zhang, W Melnitchouk, FX Lee
Article
Chemistry, Multidisciplinary
KA Hawick, DA Grove, PD Coddington, MA Buntine
INTERNET JOURNAL OF CHEMISTRY
(2000)
Article
Computer Science, Interdisciplinary Applications
Donglai Zhang, Paul Coddington, Andrew L. Wendelborn
INTERNATIONAL JOURNAL OF COMPUTATIONAL SCIENCE AND ENGINEERING
(2013)
Article
Computer Science, Information Systems
H Le, P Coddington, AL Wendelborn
NETWORK AND PARALLEL COMPUTING, PROCEEDINGS
(2004)
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)