Article
Computer Science, Interdisciplinary Applications
Corey Melnick, Patrick Semon, Kwangmin Yu, Nicholas D'Imperio, Andre-Marie Tremblay, Gabriel Kotliar
Summary: ComCTQMC is a GPU-accelerated quantum impurity solver that efficiently measures various observables and can solve complex-valued impurity problems. It demonstrates significant acceleration in large Hilbert spaces but may offer less impressive results or even deceleration in simpler problems. The solver employs improved estimators and reduced density matrices to enhance observable measurements.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Ru-song Li, Yu-song He, Jin-tao Wang, Zhi-yong Liu, Yuan-ming Wang, Ze-lin Cao, Zheng Xie
Summary: In this study, the electronic properties, specifically the occupation number of 5f electrons and the valence state of Am ions in Americium trichloride (AmCl3), were investigated using density functional theory (DFT) combined with dynamical mean-field theory (DMFT). The results showed that both j = 5/2 and j = 7/2 manifolds were in the insulating regime, resulting in a semiconductor band gap of approximately 0.837 eV. Additionally, weak hybridization between Am 5f-conduction electrons and the localized 5f-derived spectra near the Fermi level was observed. The occupation probabilities of 5f(n) (n = 3-7) atomic configurations suggested that the 5f electrons exhibited interconfiguration fluctuation with an average occupation number of 5f electrons (n(5f)) of around 5.182, corresponding to the valence state of Am3.818+ in AmCl3. The interplay between 5fn mixing and electronic configuration flexibility of Am ions might be responsible for these fluctuations. The predicted quasiparticle band structure was also discussed.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Physics, Multidisciplinary
David Krueger, Michael Potthoff
Summary: In this study, a generic model of a Chem insulator with a Hubbard interaction in arbitrary even dimension D was explored. The model remains nontrivial in the D -> infinity limit, with dynamical mean-field theory predicting a phase diagram featuring a continuum of topologically different phases. The unconventional features, such as the elusive distinction between insulating and semimetal states, are discussed, with topological phases characterized by a nonquantized Chern density as D -> infinity.
PHYSICAL REVIEW LETTERS
(2021)
Article
Physics, Multidisciplinary
Hiroshi Shinaoka, Junya Otsuki, Mitsuaki Kawamura, Nayuta Takemori, Kazuyoshi Yoshimi
Summary: DCore is an open-source program that implements DMFT and provides a user-friendly interface for calculations on different models, as well as interfaces with various quantum impurity solvers.
Article
Materials Science, Multidisciplinary
Manuel Weber
Summary: We have presented an exact quantum Monte Carlo method that can simulate spin systems coupled to dissipative bosonic baths. This method uses nonlocal wormhole updates to simulate the retarded spin-flip interactions originating from an off-diagonal spin-boson coupling and can be applied to impurity systems and lattice models in any spatial dimension.
Article
Biochemistry & Molecular Biology
Andreas Honecker, Wolfram Brenig, Maheshwor Tiwari, Ralf Feyerherm, Matthias Bleckmann, Stefan Suellow
Summary: We present a detailed study on the field-dependent specific heat of the bimetallic ferromagnetically coupled chain compound MnNi(NO2)(4)(en)(2). In small magnetic fields, a double-peak-like structure in the temperature dependence of the specific heat is observed, which is attributed to the existence of two different spins per unit cell. The experimental data show remarkable agreement with theoretical simulations, and the applied magnetic field has a strong effect on the ordered state of the compound, suggesting interesting magnetocaloric properties.
Article
Materials Science, Multidisciplinary
Jun-Han Huang, Guang-Ming Zhang, Dao-Xin Yao
Summary: By using quantum Monte Carlo simulations and stochastic analytic continuation, this study investigates the dynamical spin excitations of a one-dimensional S = 1 Heisenberg antiferromagnetic chain with single-ion anisotropy. A quantum phase transition and fractionalized spinons as elementary excitations were observed at the critical point, showing similarities with a S = 1/2 Heisenberg antiferromagnetic chain.
Article
Materials Science, Multidisciplinary
Marcin Raczkowski, Fakher F. Assaad, Masatoshi Imada
Summary: Utilizing a cluster extension of dynamical mean-field theory (CDMFT), the magnetic phase diagram of anisotropic square lattice Hubbard model at half filling was mapped out, showing different metal-insulator transitions in various regions of the phase diagram.
Article
Materials Science, Multidisciplinary
V Harkov, M. Vandelli, S. Brener, A. Lichtenstein, E. A. Stepanov
Summary: In this study, various approximations in analyzing collective electronic fluctuations in the Hubbard model were compared, revealing that unaccounted contributions have minor effects on electronic degrees of freedom within a wide range of model parameters. Additionally, it was found that in the regime where the ladder dual fermion approximation provides an accurate solution, the leading contribution to the self-energy comes from longitudinal bosonic modes.
Article
Mathematics, Interdisciplinary Applications
S. Tamizhazhagan, Atul Kumar Verma
Summary: This study investigates a bidirectional two-lane symmetrically coupled totally asymmetric simple exclusion process with two bottlenecks in the presence of Langmuir kinetics. The research explores the dynamics of density profiles, phase diagrams, phase transitions, and shock dynamics, revealing the significant impact of bottleneck and lane switching rate on the qualitative and quantitative topology of phase diagrams.
CHAOS SOLITONS & FRACTALS
(2022)
Article
Computer Science, Interdisciplinary Applications
A. Amaricci, L. Crippa, A. Scazzola, F. Petocchi, G. Mazza, L. de Medici, M. Capone
Summary: EDIpack is an exact diagonalization package for solving generic quantum impurity problems, enabling massively parallel computations. Optimizing inter-processors communication and achieving sub-linear scaling are crucial for handling large systems.
COMPUTER PHYSICS COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Georgios Stratis, Phillip Weinberg, Tales Imbiriba, Pau Closas, Adrian E. Feiguin
Summary: This article explores the use of neural networks to replace exact diagonalization in Monte Carlo simulations of hybrid quantum-classical models. By learning the free energy and the eigenvalues of the Hamiltonian, fast sample generation can be achieved. While all models perform well in one dimension, only the neural network outputting eigenvalues captures the correct behavior in two dimensions.
Article
Physics, Multidisciplinary
Clemens Watzenboeck, Martina Fellinger, Karsten Held, Alessandro Toschi
Summary: We investigate the onset of a not-decaying asymptotic behavior of temporal magnetic correlations in the Hubbard model in infinite dimensions. The long-term memory feature of dynamical spin correlations can be quantified by computing the difference between the zero-frequency limit of the Kubo susceptibility and the corresponding static isothermal one. Our work has relevant algorithmic implications for the analytical continuation of dynamical susceptibilities in strongly correlated regimes and offers a new perspective for unveiling fundamental properties of the many-particle spectrum of the problem under scrutiny.
Article
Materials Science, Multidisciplinary
Evan Sheridan, Christopher Rhodes, Francois Jamet, Ivan Rungger, Cedric Weber
Summary: Machine learning provides new possibilities for modeling correlated materials, but quantum embedding methods like dynamical mean-field theory face limitations on classical computing architectures. A data-driven machine learning process has been outlined for solving the Anderson impurity model, improving the accuracy and speed of solutions. This approach, known as data-driven dynamical mean-field theory (d3MFT), advances the field by enabling faster and more accurate calculations of strongly correlated materials.
Article
Physics, Multidisciplinary
M. G. Alford, L. Brodie, A. Haber, I Tews
Summary: In this study, we constructed four equation of state (EoS) tables for neutron star applications, particularly simulations of neutron star mergers. The EoS were computed using a relativistic mean-field theory constrained by chiral effective field theory for pure neutron matter EoS, properties of isospin-symmetric nuclear matter, and observations of neutron star structure. To model nuclear matter at low densities, we included an EoS that describes inhomogeneous nuclear matter at arbitrary temperatures and charge fractions. The four developed EoS tables are available from the CompOSE EoS repository and gitlab.com/ahaber/qmc-rmf-tables.
Article
Physics, Multidisciplinary
Aaram J. Kim, Katharina Lenk, Jiajun Li, Philipp Werner, Martin Eckstein
Summary: We propose a diagrammatic Monte Carlo approach for quantum impurity models, which is a generalization of the strong-coupling expansion for fermionic impurity models. The algorithm is based on a self-consistently computed three-point vertex and a stochastically sampled four-point vertex and provides numerically exact results in a wide parameter regime. The performance of the algorithm is demonstrated with applications to a spin-boson model representing an emitter in a waveguide. The spatial distribution of the photon density around the emitter is also discussed.
PHYSICAL REVIEW LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Michael Schueler, Thorsten Schmitt, Philipp Werner
Summary: Resonant inelastic X-ray scattering (RIXS) can be used to probe localized excitations at selected atoms in materials, and can provide information about fundamental properties such as orbital angular momentum and Berry curvature. In this study, the authors demonstrate how information about OAM textures can be extracted from the circular dichroism in RIXS. Their simulations and calculations suggest the possibility of observing the predicted circular dichroism in forthcoming experiments, opening up a new avenue for studying topological states in quantum materials.
NPJ QUANTUM MATERIALS
(2023)
Article
Physics, Multidisciplinary
Zheng Yan, Yan-Cheng Wang, Rhine Samajdar, Subir Sachdev, Zi Yang Meng
Summary: We perform large-scale quantum Monte Carlo simulations on a realistic Hamiltonian of kagome-lattice Rydberg atom arrays and analyze their static and dynamic properties. We find emergent glassy behavior in a region of parameter space between two valence bond solid phases. The extent and phase transitions of this glassy phase as well as its slow time dynamics and experimental considerations for its detection are discussed. Our proposal opens up a new route to studying real-time glassy phenomena and highlights the potential for quantum simulation of distinct phases of quantum matter.
PHYSICAL REVIEW LETTERS
(2023)
Article
Multidisciplinary Sciences
Zheng Yan, Zi Yang Meng
Summary: Based on the path integral formulation of the reduced density matrix, the authors develop a scheme to extract low-lying entanglement spectrum from quantum Monte Carlo simulations. The method is tested on the Heisenberg spin ladder and supports the conjecture on the entanglement spectrum of topological phase. Furthermore, the authors explain the conjecture via the wormhole effect and extend it to systems beyond gapped topological phases.
NATURE COMMUNICATIONS
(2023)
Article
Multidisciplinary Sciences
Kaining Yang, Xiang Gao, Yaning Wang, Tongyao Zhang, Yuchen Gao, Xin Lu, Shihao Zhang, Jianpeng Liu, Pingfan Gu, Zhaoping Luo, Runjie Zheng, Shimin Cao, Hanwen Wang, Xingdan Sun, Kenji Watanabe, Takashi Taniguchi, Xiuyan Li, Jing Zhang, Xi Dai, Jian-Hao Chen, Yu Ye, Zheng Han
Summary: The authors report the evidence of unconventional correlated insulating states in bilayer graphene/CrOCl heterostructures and demonstrate their application for low-temperature logic inverters. They investigate the heterostructures based on Bernal-stacked bilayer graphene atop few-layered CrOCl, which exhibit an over-1-G omega-resistance insulating state in a widely accessible gate voltage range. By applying an in-plane electric field, heating, or gating, the insulating state can be switched into a metallic state with an on/off ratio up to 10(7).
NATURE COMMUNICATIONS
(2023)
Article
Physics, Multidisciplinary
Kaifa Luo, Xi Dai
Summary: We propose a new type of spontaneous symmetry breaking phase caused by softening of the transverse acoustic phonon modes through electron-phonon coupling. These new phases include the shear density wave and self-twisting wave, which are caused by softening of linearly and circularly polarized acoustic phonon modes, respectively. We propose that two of the topological semimetal systems in the quantum limit, where the electrons only occupy the lowest Landau bands under external magnetic field, will be the perfect systems to realize these new phases. Exotic physical effects will be induced in these new phases, including the 3D quantum Hall effect, chiral standing acoustic wave, magnetoacoustic effects, and chiral phonon correction to the Einstein-de Hass effect.
Article
Physics, Multidisciplinary
Zi Hong Liu, Weilun Jiang, Bin-Bin Chen, Junchen Rong, Meng Cheng, Kai Sun, Zi Yang Meng, Fakher F. Assaad
Summary: The fermion disorder operator reveals the entanglement information at quantum critical points, and its scaling behavior varies in different systems. Continuous symmetries can emerge in certain cases.
PHYSICAL REVIEW LETTERS
(2023)
Article
Physics, Multidisciplinary
Meizhen Huang, Zefei Wu, Xu Zhang, Xuemeng Feng, Zishu Zhou, Shi Wang, Yong Chen, Chun Cheng, Kai Sun, Zi Yang Meng, Ning Wang
Summary: The observation of the quantum anomalous Hall effect and nonlocal transport response in twisted bilayer graphene reveals the existence of nontrivial band topology governed by Berry curvature. However, recent works have shown that nonlinear Hall signals in graphene superlattices are caused by extrinsic disorder scattering instead of intrinsic Berry curvature dipole moment. In this study, we report an intrinsic nonlinear Hall effect induced by Berry curvature dipole in high-quality twisted bilayer graphene devices. We also demonstrate that the application of the displacement field can significantly change the direction and amplitude of the nonlinear Hall voltages through a field-induced sliding of the Berry curvature hotspots. Our findings not only establish the dominant role of Berry curvature dipole in generating intrinsic nonlinear Hall signals in graphene superlattices with low disorder densities, but also highlight the potential of twisted bilayer graphene as a sensitive and fine-tunable platform for second harmonic generation and rectification.
PHYSICAL REVIEW LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Xu Zhang, Gaopei Pan, Bin-Bin Chen, Heqiu Li, Kai Sun, Zi Yang Meng
Summary: We demonstrate that quantum Monte Carlo (QMC) simulations can be used to accurately simulate magic-angle twisted bilayer graphene (TBG) and obtain a precise phase diagram and dynamical properties. The simulations reveal a thermodynamic transition separating the metallic state and a C = 1 correlated Chern insulator-topological Mott insulator (TMI) at the chiral limit and filling v = 1, as well as a pseudogap spectrum slightly above the transition temperature. These results are consistent with recent experimental findings in nonaligned TBG devices.
Article
Physics, Multidisciplinary
Menghan Song, Jiarui Zhao, Chengkang Zhou, Zi Yang Meng
Summary: Using quantum Monte Carlo simulations, the energy spectra of a 2D spin-1/2 Heisenberg model with long-range interactions are computed. The study reveals the range of interaction strengths for different types of energy spectra and how long-range interactions affect the magnon dispersions and dynamical exponents in 2D quantum magnets. The results suggest that low-energy customs for short-range systems need to be modified for long-range systems, which has implications for experimental efforts in quantum simulators and 2D quantum moire materials.
PHYSICAL REVIEW RESEARCH
(2023)
Article
Materials Science, Multidisciplinary
Francesco Petocchi, Jiyu Chen, Jiajun Li, Martin Eckstein, Philipp Werner
Summary: Recent theoretical studies reveal the interplay between band-insulating and Mott-insulating behavior in the low-temperature commensurate charge density wave phase of 1T-TaS2, which has important implications for photodoping experiments. In this study, nonequilibrium dynamical mean-field theory simulations are used to investigate the charge carrier dynamics induced by a laser pulse in a realistic multilayer structure. The simulations provide insight into the appearance of in-gap states and explain the coexistence of doublon features with a background signal in previous time-resolved photoemission experiments.
Article
Materials Science, Multidisciplinary
Jiajun Li, Markus Muller, Aaram J. Kim, Andreas M. Lauchli, Philipp Werner
Summary: Recent advances in ultrafast pump-probe spectroscopy have allowed the exploration of hidden phases of correlated matter, including light-induced superconducting states. A new type of chiral superconducting phase has been induced in frustrated Mott insulators through photodoping, forming a condensate of doublons and holons. This metastable phase features a spatially varying order parameter with a 120 degrees phase twist, breaking time-reversal and inversion symmetry. The presented results demonstrate the chiral nature of the light-induced superconducting state and its distinguishing properties, which can be observed in pump-probe experiments.
Article
Materials Science, Multidisciplinary
Xiaoxue Ran, Zheng Yan, Yan-Cheng Wang, Junchen Rong, Yang Qi, Zi Yang Meng
Summary: In this study, by using the sweeping cluster quantum Monte Carlo method, we reveal the complete ground state phase diagram of the fully packed quantum loop model on the square lattice. We find the emergence of a resonating plaquette phase between the lattice nematic (LN) phase and the staggered phase (SP), separated by a first-order transition and the Rokhsar-Kivelson point. Our renormalization group analysis is fully consistent with the order parameter histogram in Monte Carlo simulations. The realization and implication of our phase diagram in Rydberg experiments are proposed.
Article
Materials Science, Multidisciplinary
Yuan Da Liao, Xiao Yan Xu, Zi Yang Meng, Yang Qi
Summary: Recently, there have been many studies on the (2 + 1)D Gross-Neveu criticality of a single Dirac cone using SLAC fermion investigations. While SLAC fermion construction does show a linear energy-momentum relation for all lattice momenta at the noninteracting limit, the question of long-range hopping and its violation of locality on the Gross-Neveu quantum critical point (GN-QCP), which requires short-range interaction, has not been verified. In this study, large-scale quantum Monte Carlo simulations demonstrate that the interaction-driven antiferromagnetic insulator in this case is fundamentally different from that of a purely local pi-flux Hubbard model on the square lattice. Particularly, the antiferromagnetic long-range order undergoes a finite temperature continuous phase transition, seemingly violating the Mermin-Wagner theorem, and smoothly connects to the previously determined GN-QCP. The magnetic excitations inside the antiferromagnetic insulator are gapped without a Goldstone mode, even though the state spontaneously breaks continuous SU (2) symmetry. These unusual findings highlight the fundamental difference between the QCP in SLAC fermion and that of GN-QCP with short-range interaction.
Article
Materials Science, Multidisciplinary
Ting-Tung Wang, Zi Yang Meng
Summary: In this study, the critical exponents of the GNY chiral Ising transition of Dirac fermions coupled with a scalar field were computed using the EMUS-QMC method. The results obtained from a two-dimensional fermion lattice model were consistent with those obtained from the bootstrap and perturbative approaches.
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)