Article
Chemistry, Physical
Arno Forster, Erik van Lenthe, Edoardo Spadetto, Lucas Visscher
Summary: We present an all-electron, atomic orbital-based, two-component implementation of the GW approximation for closed-shell molecules. Our algorithm accurately predicts the first ionization potentials of molecules with heavy elements and exhibits good performance compared to other codes. It has high practical value due to its computational efficiency and accuracy.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Enzo Monino, Pierre-Francois Loos
Summary: By recasting the non-linear frequency-dependent GW quasiparticle equation into a linear eigenvalue problem, this study explains the occurrence of multiple solutions and unphysical discontinuities in various physical quantities computed within the GW approximation. The GW self-energy is treated as an effective Hamiltonian, which reveals the key signatures of strong correlation in the (N +/- 1)-electron states and their direct relation to the intruder state problem. A regularization procedure inspired by the similarity renormalization group is proposed to avoid these issues and accelerate the convergence of partially self-consistent GW calculations.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Laurenz Monzel, Christof Holzer, Wim Klopper
Summary: The GW method is popular for determining vertical ionization energies in molecular systems, but it may be computationally intensive depending on the formalism and range of orbitals used. Correlated natural virtual orbitals based on MP2 and direct MP2 correlation energies are implemented to alleviate the computational scaling issue. These correlated NVOs significantly improve efficiency for larger molecular systems and basis sets.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Guang Yang, Wenxin Xu, Shang-Peng Gao
Summary: This study investigates the structural, electronic, and optical properties of ultrathin CeO2, providing insights into its phonon dispersion, band structure, density of states, and optical performance. The research reveals that monolayer CeO2 exhibits excellent in-plane optical performance in the ultraviolet region, making it suitable for photocatalytic and optoelectronic applications.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Physics, Condensed Matter
Ezekiel Oyeniyi
Summary: In this study, electronic and optical properties of Mg3XN (X = P, As, Sb, Bi) antiperovskite materials were investigated using GW approximations and the solution to the Bethe Salpeter Equation. It was found that different X elements in Mg3XN materials result in direct or indirect band gaps, and the values of the band gaps were obtained. Furthermore, the spin-orbit coupling has some impact on the band gaps of Mg3SbN and Mg3BiN, and the optical properties revealed the potential applications of APs in solar cell and optoelectronic devices.
SOLID STATE COMMUNICATIONS
(2022)
Article
Crystallography
Yachao Zhang
Summary: In this ab initio study, we investigate quasiparticle (QP) excitations and excitonic effects in two-dimensional GaN using density-functional theory and many-body perturbation theory. By applying the GW approximation, we calculate the QP band structure of 2D GaN and observe an indirect band gap of 4.83 eV, with an increase of 1.24 eV compared to the bulk material. We also demonstrate that a low-cost alternative method, correcting the Kohn-Sham gap with a derivative discontinuity of the exchange-correlation functional, can yield similar results to the GW approach. Furthermore, we evaluate excitonic effects by solving the Bethe-Salpeter equation and find a binding energy of 1.23 eV in 2D GaN, which agrees well with GW-BSE results.
Article
Chemistry, Physical
Tathagata Biswas, Arunima K. Singh
Summary: We have developed an open-source python workflow package, pyGWBSE, for automated first-principles calculations within the GW-BSE framework. This package achieves complete automation of the entire multi-step GW-BSE computation and can be integrated with Wannier90 for QP bandstructure generation. It also enables the creation of metadata and data databases, including QP and excitonic properties, which are useful for future material discovery studies.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Chemistry, Physical
Max Kehry, Wim Klopper, Christof Holzer
Summary: A two-component contour deformation (CD) based GW method is proposed to reduce the computational effort for assessing quasiparticle states. It achieves a significant reduction in computational scaling compared to the canonical CD-GW method. The efficiency improvement allows for benchmarking core ionized states and testing the performance of different density functional approximations as starting points for GW calculations. Furthermore, the core-valence separated Bethe-Salpeter equation (CVS-BSE) is introduced as a tool for probing core excited states.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Astronomy & Astrophysics
V. A. Karmanov
Summary: The Bethe-Salpeter amplitude Phi(k, p) is expressed via a smooth function g(gamma, z) using the Nakanishi integral representation. The calculations of the kernel N have been restricted to one-boson exchange, but an unambiguous expression for the kernel N in terms of real functions has been derived in this work. This method can be generalized to any kernel given by irreducible Feynman graph, illustrated by the example of the cross-ladder kernel.
Article
Chemistry, Multidisciplinary
Christof Holzer, Ansgar Pausch, Wim Klopper
Summary: The GW approximation and the Bethe-Salpeter equation have been successfully implemented in the Turbomole program package for computations of molecular systems in a strong magnetic field. Complex-valued London orbitals are used as basis functions to ensure gauge-invariant computational results. Benchmarking against triplet excitation energies of 36 small to medium-sized molecules validated the accuracy of the implementation. Additionally, the tetracene molecule exhibits a dramatic color change from orange to green when subjected to magnetic fields ranging from 0 to 9,000 T perpendicular to the molecular plane.
FRONTIERS IN CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Liran Shunak, Olugbenga Adeniran, Guy Voscoboynik, Zhen-Fei Liu, Sivan Refaely-Abramson
Summary: Excited-state processes at organic-inorganic interfaces in molecular crystals play a crucial role in energy conversion applications. This research utilized many-body perturbation theory to study the structure-property relations of excitons in molecular crystals adsorbed on a gold surface, providing insights into the modulation of exciton properties by environmental effects at metal-organic interfaces.
FRONTIERS IN CHEMISTRY
(2021)
Article
Chemistry, Physical
Yeongsu Cho, Sylvia J. Bintrim, Timothy C. Berkelbach
Summary: This article introduces a simplified approach to excited-state calculations within the GW approximation to the self-energy and the Bethe-Salpeter equation (BSE), called sGW/sBSE. The method is tested and verified for its performance in calculating ionization potential and excitation energies of molecules. It demonstrates small storage requirements and computational timing when used for larger systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Astronomy & Astrophysics
Markus Q. Huber, Wolfgang J. Kern, Reinhard Alkofer
Summary: We use contour deformations to investigate the analytic structure of three-point functions, allowing calculations to continue analytically from the spacelike to the timelike regime. We demonstrate how to deform the integration contour and cuts in the integrand to obtain the known cut structure of two-point functions. This method is then applied to one-loop three-point integrals, revealing the relevance of singular points in determining physical thresholds.
Article
Physics, Particles & Fields
Jing-Juan Qi, Zhen-Yang Wang, Zhu-Feng Zhang, Xin-Heng Guo
Summary: In this study, the X1(2900) is interpreted as an S-wave D1K molecular state using the Bethe-Salpeter equation approach with ladder and instantaneous approximations. By numerically solving the equation with a kernel containing one-particle-exchange diagrams and introducing three different form factors in the vertices, the existence of a bound state is confirmed. Furthermore, the decay width of X1(2900) decaying to D-K+ is also investigated.
EUROPEAN PHYSICAL JOURNAL C
(2021)
Article
Chemistry, Physical
Raul Quintero-Monsebaiz, Enzo Monino, Antoine Marie, Pierre-Francois Loos
Summary: Building on previous works, this study explores the connections between the Bethe-Salpeter equation (BSE) combined with the GW approximation and coupled-cluster (CC) theory at the ground- and excited-state levels. The authors demonstrate a method to transform the GW and Bethe-Salpeter equations into non-linear CC-like equations and highlight the similarities between BSE@GW and the similarity-transformed equation-of-motion CC method. This work enables the transfer of key developments and general knowledge from CC theory to many-body perturbation theory, specifically for computing ground- and excited-state properties within the GW and BSE frameworks.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Multidisciplinary Sciences
Hongrui Zhang, David Raftrey, Ying-Ting Chan, Yu-Tsun Shao, Rui Chen, Xiang Chen, Xiaoxi Huang, Jonathan T. Reichanadter, Kaichen Dong, Sandhya Susarla, Lucas Caretta, Zhen Chen, Jie Yao, Peter Fischer, Jeffrey B. Neaton, Weida Wu, David A. Muller, Robert J. Birgeneau, Ramamoorthy Ramesh
Summary: In this study, a novel magnetic ground state, namely Néel-type skyrmion lattice, is observed at room temperature in a single-phase, layered 2D magnet. The relationship between thickness and magnetic domain size follows Kittel's law. The current-induced motion of the skyrmion lattice at room temperature is successfully observed. This discovery provides an important platform for layered device applications and studies of topological and quantum effects in 2D.
Article
Materials Science, Multidisciplinary
Stephen E. Gant, Jonah B. Haber, Marina R. Filip, Francisca Sagredo, Dahvyd Wing, Guy Ohad, Leeor Kronik, Jeffrey B. Neaton
Summary: This study investigates the accuracy of the WOT-SRSH functional as a generalized Kohn-Sham starting point for single-shot GW calculations. The results show that G(0)W(0)@WOT-SRSH provides comparable precision and accuracy in computing band gaps to more advanced methods, and improves the description of states deeper in the valence band manifold. Additionally, G(0)W(0)@WOT-SRSH reduces the sensitivity of computed band gaps to ambiguities in the tuning procedure.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Hongrui Zhang, Yu-Tsun Shao, Rui Chen, Xiang Chen, Sandhya Susarla, David Raftrey, Jonathan T. Reichanadter, Lucas Caretta, Xiaoxi Huang, Nicholas S. Settineri, Zhen Chen, Jingcheng Zhou, Edith Bourret-Courchesne, Peter Ercius, Jie Yao, Peter Fischer, Jeffrey B. Neaton, David A. Muller, Robert J. Birgeneau, Ramamoorthy Ramesh
Summary: The emergence of long-range magnetic order in noncentrosymmetric compounds has led to the discovery of a polar magnetic metal with unique spin textures and spin transport phenomena. The study reveals a structural transition and the emergence of a polar phase in a wurtzite-structure polar magnetic metal, which exhibits a Ned-type skyrmion lattice and a Rashba-Edelstein effect at room temperature. This discovery provides a promising new framework for investigating intriguing spin topologies and advancing spintronics.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Ann L. Greenaway, Sijia Ke, Theodore Culman, Kevin R. Talley, John S. Mangum, Karen N. Heinselman, Ryan S. Kingsbury, Rebecca W. Smaha, Melissa K. Gish, Elisa M. Miller, Kristin A. Persson, John M. Gregoire, Sage R. Bauers, Jeffrey B. Neaton, Adele C. Tamboli, Andriy Zakutayev
Summary: Photoelectrochemical fuel generation is a promising method for producing sustainable liquid fuels from water and carbon dioxide using sunlight as the energy input. This study reports on the synthesis and characterization of zinc titanium nitride (ZnTiN2), a photoelectrode material that exhibits self-passivating surface oxides and has both photocatalytic activity and operational stability.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Marina R. Filip, Diana Y. Qiu, Mauro Del Ben, Jeffrey B. Neaton
Summary: Interlayer organic cations play a crucial role in tuning the optoelectronic properties of quasi-two-dimensional halide perovskites, and their effects can be controlled by adjusting the dielectric properties.
Article
Chemistry, Physical
Tiancong Zhu, Wei Ruan, Yan-Qi Wang, Hsin-Zon Tsai, Shuopei Wang, Canxun Zhang, Tianye Wang, Franklin Liou, Kenji Watanabe, Takashi Taniguchi, Jeffrey B. Neaton, Alexander Weber-Bargioni, Alex Zettl, Z. Q. Qiu, Guangyu Zhang, Feng Wang, Joel E. Moore, Michael F. Crommie
Summary: The authors used scanning tunnelling microscopy and spectroscopy to study the mirror twin boundaries in single-layer 1H-MoSe2 devices. By adjusting the electron density, they successfully visualized the electronic structure of the mirror twin boundaries and confirmed the presence of density wave excitations and spin-charge separation effects, in agreement with the predictions of the Tomonaga-Luttinger liquid theory.
Article
Chemistry, Physical
Caroline A. A. McKeon, Samia M. M. Hamed, Fabien Bruneval, Jeffrey B. B. Neaton
Summary: The ab initio GW-BSE approach with optimally tuned range-separated hybrids can suppress starting point dependence for molecules, leading to accuracy similar to higher-order wavefunction-based theories.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Surya T. Parker, Alex Smith, Alexander C. Forse, Wei-Chih Liao, Florian Brown-Altvater, Rebecca L. Siegelman, Eugene J. Kim, Nicholas A. Zill, Wenjun Zhang, Jeffrey B. Neaton, Jeffrey A. Reimer, Jeffrey R. Long
Summary: In this study, the stability and CO2 capture performance of diamine-appended Mg2(dobpdc) metal-organic frameworks in the presence of SO2 were investigated. It was found that the materials with primary,primary diamines exhibited better stability to humid SO2. The reaction between SO2 and the primary,secondary or primary,tertiary diamines resulted in material degradation, while the reaction with primary,primary diamines did not affect the metal-diamine bond.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Multidisciplinary Sciences
Panagiota Perlepe, Itziar Oyarzabal, Laura Voigt, Mariusz Kubus, Daniel N. Woodruff, Sebastian E. Reyes-Lillo, Michael L. Aubrey, Philippe Negrier, Mathieu Rouzieres, Fabrice Wilhelm, Andrei Rogalev, Jeffrey B. Neaton, Jeffrey R. Long, Corine Mathoniere, Baptiste Vignolle, Kasper S. Pedersen, Rodolphe Clerac
Summary: The electronic synergy between metal ions and organic linkers is essential for engineering molecule-based materials with high electrical conductivity and metallicity. This study demonstrates the crucial role of metal ions in tuning the electronic properties of such materials, leading to high room-temperature conductivity and the existence of a correlated metal state.
NATURE COMMUNICATIONS
(2022)
Article
Physics, Multidisciplinary
Vivekanand Shukla, Yang Jiao, Jung-Hoon Lee, Elsebeth Schroeder, Jeffrey B. Neaton, Per Hyldgaard
Summary: We introduce a new general-purpose van der Waals density functional, vdW-DF2-ahbr, which combines vdW-DF2 correlation with a screened Fock exchange. It successfully resolves spurious exchange binding and density-driven errors, significantly improving the performance of existing vdW-DFs for molecular problems.
Article
Nanoscience & Nanotechnology
Aditya Sood, Jonah B. Haber, Johan Carlstrom, Elizabeth A. Peterson, Elyse Barre, Johnathan D. Georgaras, Alexander H. M. Reid, Xiaozhe Shen, Marc E. Zajac, Emma C. Regan, Jie Yang, Takashi Taniguchi, Kenji Watanabe, Feng Wang, Xijie Wang, Jeffrey B. Neaton, Tony F. Heinz, Aaron M. Lindenberg, Felipe H. da Jornada, Archana Raja
Summary: In this study, lattice dynamics in photoexcited WSe2/WS2 heterostructures were directly visualized using femtosecond electron diffraction. It was found that both WSe2 and WS2 were heated simultaneously on a picosecond timescale, which cannot be explained by phonon transport across the interface. First-principles calculations revealed a fast channel involving layer-hybridized electronic states, enabling phonon-assisted interlayer transfer of photoexcited electrons. Phonons were emitted in both layers on the femtosecond timescale via this channel, consistent with the simultaneous lattice heating observed experimentally. Strong electron-phonon coupling via layer-hybridized electronic states was identified as a novel route for controlling energy transport across atomic junctions.
NATURE NANOTECHNOLOGY
(2023)
Correction
Multidisciplinary Sciences
X. Yin, Y. Zang, L. Zhu, J. Z. Low, Z. F. Liu, J. Cui, J. B. Neaton, L. Venkataraman, L. M. Campos
Article
Chemistry, Multidisciplinary
Lan Zhou, Elizabeth A. Peterson, Karun K. Rao, Yubing Lu, Xiang Li, Yungchieh Lai, Sage R. Bauers, Matthias H. Richter, Kevin Kan, Yu Wang, Paul F. Newhouse, Junko Yano, Jeffrey B. Neaton, Michal Bajdich, John M. Gregoire
Summary: Renewable generation of fuels using solar energy relies on the discovery of materials with durability and high solar-to-chemical conversion efficiency. This paper presents the high-throughput discovery of an amorphous Ni-Sb (1:1) oxide photoanode that meets the requirements of operational stability, visible photoresponse, and appreciable photovoltage. The lack of crystal anisotropy and operational stability of this amorphous photoanode open up new possibilities for photoelectrode development.
CELL REPORTS PHYSICAL SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
E. A. Peterson, T. T. Debela, G. M. Gomoro, J. B. Neaton, G. A. Asres
Summary: This study investigates the structure and electronic properties of a vdW heterostructure consisting of Janus monolayer WSSe and monolayer ZnO. The effects of alignment, strain, orientation, and electric field on the dipole moments and band edge energies are examined. It is found that the out of plane dipole moment of the ZnO monolayer can be tuned by strain, allowing for a wide range of tuning of the heterostructure band edge energies. This study highlights the potential of strain-tunable 2D materials in controlling band offsets and alignment, with implications for clean energy applications.
Article
Chemistry, Multidisciplinary
David E. Jaramillo, Adam Jaffe, Benjamin E. R. Snyder, Alex Smith, Eric Taw, Rachel C. Rohde, Matthew N. Dods, William DeSnoo, Katie R. Meihaus, T. David Harris, Jeffrey B. Neaton, Jeffrey R. Long
Summary: This study provides a detailed evaluation of the potential of metal-organic frameworks (MOFs) as O-2-selective adsorbents for air separations. The importance of moving beyond traditional evaluation methods and the use of computational approaches are emphasized. Promising MOF systems for investigation are identified and insights for future materials design and evaluation are provided.
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)