Formation energy of intrinsic defects in silicon from the Galitskii-Migdal formulaThe work is devoted to the formation energy calculations of intrinsic defects in silicon based on the GW method and the Galitskii-Migdal formula. The two methods for calculating the electronic…N. L. Matsko·Apr 16, 2023SaveLearn
On the Physical Meaning of the Geometric Factor and the Effective Thickness in the Montgomery MethodSimulations carried out with COMSOL software in order to study the electrical resistivity of rectangular samples are reported. The comparison of the results with the four-probe method allows to…F. S. Oliveira, L. M. S. Alves, M. S. da Luz et al.·Apr 15, 2023SaveLearn
US ATLAS and US CMS HPC and Cloud BlueprintThe Large Hadron Collider (LHC) at CERN houses two general purpose detectors - ATLAS and CMS - which conduct physics programs over multi-year runs to generate increasingly precise and extensive…Fernando Barreiro Megino, Lincoln Bryant, Dirk Hufnagel et al.·Apr 14, 2023SaveLearn
Generalized FDTD Scheme for the Simulation of Electromagnetic Scattering in Moving StructuresElectromagnetic scattering in moving structures is a fundamental topic in physics and engineering. Yet, no general numerical solution to related problems has been reported to date. We introduce here…Zoé-Lise Deck-Léger, Amir Bahrami, Zhiyu Li et al.·Apr 13, 2023SaveLearn
Prompt: Probability-Conserved Cross Section Biasing Monte Carlo Particle Transport SystemAn open source software package for simulating thermal neutron propagation in geometry is presented. In this system, neutron propagation can be treated by either the particle transport method or the…Zi-Yi Pan, Ni Yang, Ming Tang et al.·Apr 13, 2023SaveLearn
Even Faster Exact Exchange for Solids via Tensor HypercontractionHybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or…Adam Rettig, Joonho Lee, Martin Head-Gordon·Apr 11, 2023SaveLearn
Parameter sensitivity analysis of a sea ice melt pond parametrisation and its emulation using neural networksAccurate simulation of sea ice is critical for predictions of future Arctic sea ice loss, looming climate change impacts, and more. A key feature in Arctic sea ice is the formation of melt ponds.…Simon Driscoll, Alberto Carrassi, Julien Brajard et al.·Apr 11, 2023SaveLearn
Synchronous control study of Chua circuit system via capacitive closed-loop couplingSynchronous control of nonlinear circuits is of great importance in many fields. In this paper, a capacitor is used for closed-loop coupling of three dual-vortex attractor Chua circuits with the same…Jiyuan Zhang, Xiao-Yun Wang·Apr 10, 2023SaveLearn
A Multilevel Method for Many-Electron Schr\"odinger Equations Based on the Atomic Cluster ExpansionThe atomic cluster expansion (ACE) (Drautz, 2019) yields a highly efficient and intepretable parameterisation of symmetric polynomials that has achieved great success in modelling properties of…Dexuan Zhou, Huajie Chen, Cheuk Hin Ho et al.·Apr 9, 2023SaveLearn
Genuine Plane Symmetries versus Pseudosymmetries in two Crystal Patterns of Graphic ArtworkThe reader is informed about a method for the objective identification of the plane symmetry group of a "noisy" crystal pattern. Without giving numerical details, this information theory based method…Peter Moeck·Apr 8, 2023SaveLearn
EPINN-NSE: Enhanced Physics-Informed Neural Networks for Solving Navier-Stokes EquationsFluid mechanics is a fundamental field in engineering and science. Solving the Navier-Stokes equation (NSE) is critical for understanding the behavior of fluids. However, the NSE is a complex partial…Ayoub Farkane, Mounir Ghogho, Mustapha Oudani et al.·Apr 7, 2023SaveLearn
Truncated Non-Local Kinetic Energy Density Functionals for Simple Metals and SiliconAdopting an accurate kinetic energy density functional (KEDF) to characterize the noninteracting kinetic energy within the framework of orbital-free density functional theory (OFDFT) is challenging.…Liang Sun, Yuanbo Li, Mohan Chen·Apr 7, 2023SaveLearn
mmodel: A workflow framework to accelerate the development of experimental simulationsSimulation has become an essential component of designing and developing scientific experiments. The conventional procedural approach to coding simulations of complex experiments is often…Peter Sun, John A. Marohn·Apr 7, 2023SaveLearn
UGKWP method for polydisperse gas-solid particle multiphase flowIn this paper, a unified algorithm will be proposed for the study of gas-solid particle multiphase flow. The gas-kinetic scheme (GKS) is used to simulate the continuum gas phase and the multiscale…Xiaojian Yang, Wei Shyy, Kun Xu·Apr 6, 2023SaveLearn
PyQCAMS: Python Quasi-Classical Atom-Molecule ScatteringWe present Python Quasi-classical atom-molecule scattering (PyQCAMS), a new Python package for atom-molecule scattering within the quasi-classical trajectory approach. The input consists of mass,…Rian Koots, Jesús Pérez-Ríos·Apr 5, 2023SaveLearn
Deep learning for diffusion in porous mediaWe adopt convolutional neural networks (CNN) to predict the basic properties of the porous media. Two different media types are considered: one mimics the sand packings, and the other mimics the…Krzysztof M. Graczyk, Dawid Strzelczyk, Maciej Matyka·Apr 4, 2023SaveLearn
Moment Methods for the 3D Radiative Transfer Equation Based on -DivergencesThe method of moments is widely used for the reduction of kinetic equations into fluid models. It consists in extracting the moments of the kinetic equation with respect to a velocity variable, but…Michael R. A. Abdelmalik, Zhenning Cai, Teddy Pichard·Apr 4, 2023SaveLearn
Adaptive learning of effective dynamics: Adaptive real-time, online modeling for complex systemsPredictive simulations are essential for applications ranging from weather forecasting to material design. The veracity of these simulations hinges on their capacity to capture the effective system…Ivica Kičić, Pantelis R. Vlachas, Georgios Arampatzis et al.·Apr 4, 2023SaveLearn
Fixing the Catastrophic Break-down of Single Reference Coupled Cluster Theory for Strongly Correlated Systems: Two Paradigms towards the Implicit Inclusion of High Rank Correlation with Low-Spin ChannelsThe dual exponential coupled cluster (CC) theory proposed by Tribedi et al.[J. Chem. Theory Comput. 2020, 16, 10, 6317-6328] performs significantly better than the coupled cluster theory with singles…Anish Chakraborty, Rahul Maitra·Apr 4, 2023SaveLearn
Differentiable programming tensor networks for Kitaev magnetsWe present a general computational framework to investigate ground state properties of quantum spin models on infinite two-dimensional lattices using automatic differentiation-based gradient…Xing-Yu Zhang, Shuang Liang, Hai-Jun Liao et al.·Apr 4, 2023SaveLearn
Deep learning neural network for approaching Schr\"odinger problems with arbitrary two-dimensional confinementThis article presents an approach to the two-dimensional Schr\"odinger equation based on automatic learning methods with neural networks. It is intended to determine the ground state of a particle…Adrian Radu, Carlos A. Duque·Apr 3, 2023SaveLearn
Equivalence of Additive and Multiplicative Coupling in Spiking Neural NetworksSpiking neural network models characterize the emergent collective dynamics of circuits of biological neurons and help engineer neuro-inspired solutions across fields. Most dynamical systems' models…Georg Börner, Fabio Schittler Neves, Marc Timme·Mar 31, 2023SaveLearn
Speeding up Madgraph5 aMC@NLO through CPU vectorization and GPU offloading: towards a first alpha releaseThe matrix element (ME) calculation in any Monte Carlo physics event generator is an ideal fit for implementing data parallelism with lockstep processing on GPUs and vector CPUs. For complex physics…Andrea Valassi, Taylor Childers, Laurence Field et al.·Mar 31, 2023SaveLearn
Deep convolutional neural networks to restore single-shot electron microscopy imagesState-of-the-art electron microscopes such as scanning electron microscopes (SEM), scanning transmission electron microscopes (STEM) and transmission electron microscopes (TEM) have become…I. Lobato, T. Friedrich, S. Van Aert·Mar 29, 2023SaveLearn
Numerical simulation of the electromagnetic wave reflection from 2D random semi-infinite strongly scattering mediaLight scattering in disordered media plays an important role in various areas of applied science from biophysics to astronomy. In this paper we study two approaches to calculate scattering properties…Sofia Ponomareva, Alexey A. Shcherbakov·Mar 29, 2023SaveLearn