Article
Computer Science, Interdisciplinary Applications
Abhishek Pathak, Avinash Pawnday, Aditya Prasad Roy, Amjad J. Aref, Gary F. Dargush, Dipanshu Bansal
Summary: MCBTE is an algorithm that solves the linearized Boltzmann transport equation for phonons in three dimensions, suitable for analyzing thermal transport in structured materials in both transient and steady-state scenarios. The program outputs temperature and heat flux, allowing the study of cumulative thermal conductivity.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Cody A. Dennett, W. Ryan Deskins, Marat Khafizov, Zilong Hua, Amey Khanolkar, Kaustubh Bawane, Lyuwen Fu, J. Matthew Mann, Chris A. Marianetti, Lingfeng He, David H. Hurley, Anter El-Azab
Summary: This study provides a comprehensive treatment based on first principles to investigate phonon-mediated thermal transport in defect-bearing actinide oxide and compares it with experimental measurements. The chosen model system of pristine and proton-irradiated thorium dioxide reveals a saturation in the reduction of thermal conductivity with increasing defects. The study demonstrates the necessity of understanding thermal transport under irradiation in more complex systems with strong electron correlation.
Article
Physics, Multidisciplinary
Chengye Li, Changying Zhao, Xiaokun Gu
Summary: We propose an optimized scheme to determine the smearing parameter in the Gaussian function used for sampling in the first Brillouin zone. By comparing the results from the phase-space method and Gaussian broadening method, the broadening width is derived. Using this approach, we investigate phonon transport in graphite and benchmark our scheme against other zone sampling methods. Our scheme shows consistent results with widely used methods and has significantly higher computational efficiency. Additionally, the effect of four-phonon scattering on thermal conductivity in graphite is studied, demonstrating a 10% reduction in through-plane thermal conductivity. Our methods could serve as a reference for future prediction of thermal conductivity in anisotropic materials.
Article
Physics, Applied
Raveena Gupta, Bonny Dongre, Jesus Carrete, Chandan Bera
Summary: An energetic and dynamical stability analysis was conducted on five candidate structures of the SnS monolayer, with the highly distorted-NaCl-type structure found to be the most stable. The monolayer exhibited enhanced electrical performance compared to bulk materials, with significantly higher ZT values predicted. Computational inexpensive models were shown to be efficient, but ab initio calculations remained crucial for predicting thermal transport properties.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Rene Contreras, Diego Celentano, Tengfei Luo, Zeyu Liu, J. O. Morales-Ferreiro
Summary: In this study, the in-plane thermal transport property of 2D NbSe2 was investigated using first principles calculation. The results showed that the thermal conductivity of NbSe2 at room temperature is 12.3 W/mK. Transverse acoustic phonons were found to dominate the lattice thermal transport, and electron contribution to the total thermal conductivity was observed to be anomalously small in this metallic phase. The results were consistent with experimental measurements and provided detailed information on thermal conductivity contribution from different phonon modes. This study is important for integrating NbSe2 in nanodevices where both electrical and thermal properties are critical, demonstrating its great potential for thermoelectric devices.
Article
Thermodynamics
Xuanhui Fan, Zhongyin Zhang, Jie Zhu, Kunpeng Yuan, Jing Zhou, Xiaoliang Zhang, Dawei Tang
Summary: This study investigated the thermal transport properties of doped silicon using a femtosecond-laser time-domain thermoreflectance method. The results showed that heavily doped silicon had a 22% decrease in thermal conductivity compared to pure silicon. Theoretical calculations and measurements were used to analyze the factors affecting thermal transport in doped silicon. Additionally, measurements were conducted at low temperatures to determine the thermal conductivity of doped silicon samples and the interfacial thermal conductance between silicon and aluminum thin films. These systematic studies provide insights into microscale thermal transport and have implications for industrial applications of doped semiconductors.
INTERNATIONAL JOURNAL OF THERMAL SCIENCES
(2022)
Article
Physics, Applied
Francisco De Santiago, Marti Raya-Moreno, Alvaro Miranda, Miguel Cruz-Irisson, Xavier Cartoixa, Riccardo Rurali
Summary: In this study, the thermal conductivity of five representative III-V ternary alloys was calculated using a first-principles approach, beyond the relaxation time approximation. The tunability of thermal conductivity with alloy composition was discussed, along with the validity of approximations considering impurities.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Xun Li, Jinchen Han, Sangyeop Lee
Summary: As nanostructured devices become prevalent, the understanding of interfacial thermal transport remains a challenge due to complex physics across different length scales. This study investigates the effects of phonon-phonon scattering on interfacial thermal resistance near a Si-Ge interface and finds that it is much larger than the resistance caused by interface scattering alone. The researchers explain that non-equilibrium phonons in Ge result from mismatches in phonon dispersion, density-of-states, and group velocity, providing guidance for estimating the non-equilibrium effect on interfacial thermal resistance.
MATERIALS TODAY PHYSICS
(2023)
Article
Chemistry, Physical
Zhen Tong, Alessandro Pecchia, ChiYung Yam, Traian Dumitrica, Thomas Frauenheim
Summary: The presence of nonhexagonal carbon rings in graphene significantly affects its thermal conductivity, but there are still some dense and ordered arrangements of carbon rings in 2D carbon allotropes that allow thermal energy transfer. The phonon thermal conductivity is lowered while the electron thermal conductivity is enhanced due to the nonhexagonal rings.
ADVANCED ENERGY MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Ao Wang, Shou-Hang Li, Hua Bao
Summary: In this work, the thermal transport in both pristine and defective HfB2 was studied using first-principles calculations. For pristine HfB2, the thermal conductivity contributions from electron and phonon were comparable and the Wiedemann-Franz law was not applicable for estimating electronic thermal conductivity. The phonon-isotope and the phonon-electron scattering were found to be important in thermal transport. For defective HfB2, grain size effects were negligible, but pores larger than 10% occupancy limited thermal conductivity. Our study provides an in-depth understanding of thermal transport in HfB2 and offers important guidance for the design of HfB2-based materials.
Article
Materials Science, Multidisciplinary
Yangyu Guo, Zhongwei Zhang, Marc Bescond, Shiyun Xiong, Moran Wang, Masahiro Nomura, Sebastian Volz
Summary: This paper presents a computational framework for describing heat transport in anisotropic graphite ribbons using a kinetic theory approach with full quantum mechanical first-principles input. The study shows a strong end effect on the phonon Knudsen minimum in a rectangular graphite ribbon with finite length and width, indicating the transition from ballistic to hydrodynamic heat transport. The research contributes to a unique methodology with high efficiency and a deeper understanding of the size effect on phonon hydrodynamics in graphitic micro- and nanostructures.
Article
Materials Science, Multidisciplinary
Raveena Gupta, Chandan Bera
Summary: This study provides a deep insight into the scattering mechanisms controlling the thermoelectric performance of monolayer and bilayer WS2, revealing that intervalley scattering is a critical factor impacting the electrical transport properties, while defect scattering significantly contributes to phonon scattering.
Article
Thermodynamics
Wuli Miao, Moran Wang
Summary: This study investigates thermal transport in metal/semiconductor multilayer films using the coupled electron and phonon Boltzmann transport equations combined with the phonon diffuse mismatch model. The importance of electron-phonon coupling transport and the critical thickness of the metal layer for considering this transport are demonstrated. The research findings provide insight into the manipulation of thermal conductivity in multilayers.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Materials Science, Multidisciplinary
Jianye Liu, Yinchang Zhao, Zhenhong Dai, Jun Ni, Sheng Meng
Summary: Thermoelectric property involves the conversion of thermal energy into electrical energy via Seebeck effect. This study focused on the thermal transport and thermoelectric properties of crystalline mercury chalcogenides, revealing that semiconducting mercury chalcogenides exhibit good thermoelectric performance due to low thermal conductivity and high power factors. In contrast, the lattice thermal conductivity of semimetallic mercury chalcogenides is higher, limiting their applications in thermoelectricity.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Chemistry, Physical
Zhonghua Yang, Kunpeng Yuan, Nan Li, Xiaoliang Zhang, Ming Hu
Summary: Phonon hydrodynamics can efficiently flow in low-dimensional materials at room temperature. Our study reveals the manipulation of phonon hydrodynamics in layered ferroelectric materials using an external electric field, which can contribute up to 50% of the overall thermal transport.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Physics, Applied
Natalie M. Dawley, Ella K. Pek, Che-Hui Lee, Eugene J. Ragasa, Xue Xiong, Kiyoung Lee, Simon R. Phillpot, Aleksandr V. Chernatynskiy, David G. Cahill, Darrell G. Schlom
Summary: In this study, the thermal conductivity of (SrTiO3)(n)SrO Ruddlesden-Popper superlattice thin films with different numbers of layers was measured, revealing a decrease in thermal conductivity with increasing interface density. Characterization by X-ray diffraction and scanning transmission electron microscopy confirmed the Ruddlesden-Popper superlattice structure of the samples.
APPLIED PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Linyuan Shi, Marina Sessim, Michael R. Tonks, Simon R. Phillpot
Summary: A high-fidelity model of carbon fibers was developed using kinetic Monte Carlo combined with large-scale Molecular Dynamics, with the generated fiber core and thin fiber models showing similar densities and structural characteristics to experimental structures. Introducing artificial defects in the models was shown to heal during structural equilibration, resulting in Young's moduli within the experimental range.
Article
Physics, Applied
David L. Brown, Kevin S. Jones, Simon R. Phillpot
Summary: This study used density functional theory to investigate the phase stabilities and point defect energetics of TiSi2 and TiGe2 allotropes, focusing on the C49 and C54 phases. The results revealed that the ground state structure of TiGe2 is the C54 phase with low sheet resistance, while TiSi2 predominantly forms the less desirable C49 phase with higher resistance. Ge atoms were found to introduce additional covalent bond stability for the C54 phase, impacting its enthalpy of formation.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Physics, Applied
Peng Wen, Brian Demaske, Douglas E. Spearot, Simon R. Phillpot, Gang Tao
Summary: The effect of initial temperature on the shock response of Cu50Zr50 bulk metallic glass was investigated through molecular dynamics simulations. It was found that the shock Hugoniot relationship shows temperature dependence, with flow stress decreasing at high temperatures, indicating lower shear resistance. Additionally, a shock-induced melting regime was identified at high temperatures and pressures.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Chemistry, Physical
Linyuan Shi, Marina Sessim, Michael R. Tonks, Simon R. Phillpot
Summary: Reactive MD simulations were used to study the initial stage of carbon fiber and amorphous carbon char oxidation with atomic oxygen. Carbon monoxide was found to be the primary product in both systems. Oxygen was adsorbed on the surfaces of both materials, with significantly higher amounts on the surface of amorphous carbon char compared to carbon fiber.
Article
Physics, Applied
Peng Wen, Gang Tao, Douglas E. Spearot, Simon R. Phillpot
Summary: The aim of this Tutorial is to help new researchers understand how to perform molecular dynamics simulations of the shock response of materials and to highlight the importance of MD in studying shock physics. Two approaches, non-equilibrium and equilibrium MD simulations, for generating shock waves are reviewed. By using analysis techniques, MD simulations can provide a powerful mechanistic understanding of shock that complements shock experiments.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Marina Sessim, Linyuan Shi, Simon R. Phillpot, Michael R. Tonks
Summary: In this paper, a multiphysics mesoscale model was developed to study the oxidation of carbon fibers in a phenolic impregnated carbon ablator thermal protection system. The presented model used the phase-field method to capture the reduction of carbon fibers due to the oxidation reaction and was fully coupled with heat transport in the system. Sensitivity analysis revealed that the reaction rate parameters have the most impact on the oxidation time.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Chemistry, Physical
Srikanth Balijapelly, Ashlee Hauble, Santhoshkumar Sundaramoorthy, Jeremy Lee Watts, Susan M. Kauzlarich, Aleksandr Chernatynskiy, Amitava Choudhury
Summary: In this article, the synthesis, characterization, and ultralow thermal conductivity of three complex quaternary chalcogenide compounds were reported. These compounds possess complex structures with mixed occupied sites, leading to ultralow thermal conductivities. Spectroscopy and charge transport properties reveal narrow band gaps, low electrical conductivities, and high Seebeck coefficients. One of the compounds exhibits a promising figure of merit at high temperatures.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Xueyang Wu, Iman Abdallah, Wen Jiang, Robert S. Ullberg, Simon R. Phillpot, Adrien Couet, John H. Perepezko, Michael R. Tonks
Summary: An electrochemical phase-field model is used to investigate the oxidation mechanisms of the 21-2N valve stainless steel alloy exposed to carbon dioxide at 973 K. The model includes three observed oxide phases: Mn3O4, Cr2O3, and MnCr2O4. The sensitivity of oxidation processes to diffusion mobilities is examined and the oxidation rate is calibrated against experimental data. It is found that both inward oxygen and outward metal diffusion are important for oxidation, and the order of initial oxide layers impacts the diffusion of Mn.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Chemistry, Inorganic & Nuclear
Srikanth Balijapelly, Santhoshkumar Sundaramoorthy, Dibya Jyoti Mondal, Sanjit Konar, Nikolay Gerasimchuk, Aleksandr Chernatynskiy, Amitava Choudhury
Summary: A missing member of ternary chalcometallates, NaGaSe2, has been synthesized and its crystal structure has been analyzed. The compound has the ability to absorb water molecules to form hydrated phases, which can undergo reversible structural transformations. The hydrated phase of NaGaSe2 exhibits significantly increased Na ionic conductivity and selective water absorption. The compound also shows the potential for solid-state ion exchange and has a band gap of about 3 eV. The sorption studies confirm its selective water absorption over other solvents.
INORGANIC CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Yang Li, Boyang Gu, Adrian Diaz, Simon R. Phillpot, David L. Mcdowell, Youping Chen
Summary: The paper presents a multiscale study of the kinetic processes of the heteroepitaxial growth of the PbSe/PbTe (111) and PbTe/PbSe(001) systems, using the Concurrent Atomistic-Continuum (CAC) method as the simulation tool. The simulations have reproduced the growth mode and layer morphology observed in experiments, and visualized the formation and evolution of dislocations.
Article
Materials Science, Multidisciplinary
Yuan Liu, An T. Ta, Shubham Pandey, Kyoung Chul Park, Shenyang Hu, Natalia B. Shustova, Simon R. Phillpot
Summary: The bonding nature of uranyl cations with Zr-MOF was investigated using density functional theory. The results revealed that the binding energy between uranyl cations and Zr-MOF depended on the specific bonding site and the degree of deprotonation in Zr-MOF. These findings are significant for the design of Zr-MOFs with efficient capture of uranyl cations.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Yixi Shen, Peng Wen, An T. Ta, Simon R. Phillpot, Douglas E. Spearot
Summary: In this study, we use phase-field modeling to calculate the migration velocity of intergranular He bubbles in Fe under thermal gradients. Grain boundaries with energies ranging from 0.88 to 1.6 J/m2 are considered. We address the influences of the phase-field parameterization strategy, thermal conductivity in grain boundaries, and GB diffusion coefficients on the geometry of intergranular He bubbles. Our simulations show good agreement with a theoretical model for the contact angle at the bubble/GB junction. We find that intergranular He bubbles migrate slower than He bubbles in the Fe matrix due to smaller temperature gradients at the bubble/GB junction. We observe a linear relationship between bubble migration velocity and temperature gradient for intergranular He bubbles, consistent with theoretical predictions.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Chemistry, Applied
Yuan Liu, An T. Ta, Kyoung Chul Park, Shenyang Hu, Natalia B. Shustova, Simon R. Phillpot
Summary: We use density functional theory to investigate the interactions of cerium, americium, and curium cations with crown ethers. Our results demonstrate that crown ethers can capture cerium, americium, and curium ions, and modifying the crown ether structure by substituting nitrogen atoms for oxygen atoms significantly increases their binding energies with radionuclides.
MICROPOROUS AND MESOPOROUS MATERIALS
(2024)
Article
Chemistry, Inorganic & Nuclear
Santhoshkumar Sundaramoorthy, Aleksandr V. Chernatynskiy, Nikolay Gerasimchuk, Amitava Choudhury
Summary: Ternary selenometallates, Li5MSe4 (M = Al(I) and Ga(II)), have been synthesized for the first time, and their potential for ionic conductivity and optical properties have been investigated. Aliovalent substitution of Sn has been shown to significantly enhance the ionic conductivity of the materials.
DALTON TRANSACTIONS
(2022)
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)