The discrete Green's function method for wave packet expansion via the free Schr\"odinger equationWe consider the expansion of wave packets governed by the free Schr\"odinger equation. This seemingly simple task plays an important role in simulations of various quantum experiments and in…Jan-Frederik Mennemann, Sebastian Erne, Igor Mazets et al.·Mar 16, 2023SaveLearn
Unwrapping NPT simulations to calculate diffusion coefficientsIn molecular dynamics simulations in the NPT ensemble at constant pressure, the size and shape of the periodic simulation box fluctuate with time. For particle images far from the origin, the…Jakob Tómas Bullerjahn, Sören von Bülow, Maziar Heidari et al.·Mar 16, 2023SaveLearn
A modified FDTD algorithm for processing ultra-wide-band responseFinite-difference time-domain (FDTD) is an effective algorithm for resolving Maxwell equations directly in time domain. Although FDTD has obtained sufficient development, there still exists some…Huicheng Guo, Henglei Du, Chengpu Liu·Mar 16, 2023SaveLearn
A Multifidelity deep operator network approach to closure for multiscale systemsProjection-based reduced order models (PROMs) have shown promise in representing the behavior of multiscale systems using a small set of generalized (or latent) variables. Despite their success,…Shady E. Ahmed, Panos Stinis·Mar 15, 2023SaveLearn
Efficient Solution of Bimaterial Riemann Problems for Compressible Multi-Material Flow SimulationsWhen solving compressible multi-material flow problems, an unresolved challenge is the computation of advective fluxes across material interfaces that separate drastically different thermodynamic…Wentao Ma, Xuning Zhao, Shafquat Islam et al.·Mar 15, 2023SaveLearn
Manifold Learning in Atomistic Simulations: A Conceptual ReviewAnalyzing large volumes of high-dimensional data requires dimensionality reduction: finding meaningful low-dimensional structures hidden in their high-dimensional observations. Such practice is…Jakub Rydzewski, Ming Chen, Omar Valsson·Mar 15, 2023SaveLearn
Resonance Scattering Treatment with the Windowed Multipole FormalismA new method for directly sampling the neutron resonance upscattering effect is presented. Alternatives have relied on inefficient rejection sampling techniques or large tabular storage of relative…Gavin Ridley, Benoit Forget, Timothy Burke·Mar 14, 2023SaveLearn
CERNLIB statusWe present a revived version of CERNLIB, the basis for software ecosystems of most of the pre-LHC HEP experiments. The efforts to consolidate CERNLIB are part of the activities of the Data…Ulrich Schwickerath, Andrii Verbytskyi·Mar 13, 2023SaveLearn
Improvement of Geant4 Neutron-HP package: Doppler broadening of the neutron elastic scattering kernel and cross sectionsWhether it is for shielding applications or for safety criticality studies, numerically solving the neutron transport equation with a good accuracy requires to precisely estimate the Doppler…M. Zmeškal, L. Thulliez, E. Dumonteil·Mar 13, 2023SaveLearn
Projectability disentanglement for accurate and automated electronic-structure HamiltoniansMaximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric response to topological…Junfeng Qiao, Giovanni Pizzi, Nicola Marzari·Mar 12, 2023SaveLearn
Frequency-dependent Discrete Implicit Monte-Carlo Scheme for the Radiative Transfer EquationThis work generalizes the discrete implicit Monte-Carlo (DIMC) method for modeling the radiative transfer equation from a gray treatment to an frequency-dependent one. The classic implicit…Elad Steinberg, Shay I. Heizler·Mar 12, 2023SaveLearn
A performance portable implementation of the semi-Lagrangian algorithm in six dimensionsIn this paper, we describe our approach to develop a simulation software application for the fully kinetic Vlasov equation which will be used to explore physics beyond the gyrokinetic model.…Nils Schild, Mario Raeth, Sebastian Eibl et al.·Mar 10, 2023SaveLearn
A fast time-domain boundary element method for three-dimensional electromagnetic scattering problemsThis paper proposes a fast time-domain boundary element method (TDBEM) to solve three-dimensional transient electromagnetic scattering problems regarding perfectly electric conductors in the…Toru Takahashi·Mar 9, 2023SaveLearn
Flow reconstruction by multiresolution optimization of a discrete loss with automatic differentiationWe present a potent computational method for the solution of inverse problems in fluid mechanics. We consider inverse problems formulated in terms of a deterministic loss function that can…Petr Karnakov, Sergey Litvinov, Petros Koumoutsakos·Mar 8, 2023SaveLearn
Metaheuristic conditional neural network for harvesting skyrmionic metastable statesWe present a metaheuristic conditional neural-network-based method aimed at identifying physically interesting metastable states in a potential energy surface of high rugosity. To demonstrate how…Qichen Xu, I. P. Miranda, Manuel Pereiro et al.·Mar 6, 2023SaveLearn
Uncoupling System and Environment Simulation Cells for Fast-Scaling Modeling of Complex Continuum EmbeddingsContinuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a…Gabriel Medrano, Edan Bainglass, Oliviero Andreussi·Mar 5, 2023SaveLearn
Adaptive Finite Differencing in High Accuracy Electronic Structure CalculationsA new method for implementing the kinetic energy operator for real-space, grid-based electronic structure codes is developed. It is based on multi-order Adaptive Finite Differencing (AFD) and uses…E. L. Briggs, Wenchang Lu, J. Bernholc·Mar 3, 2023SaveLearn
Parallel high-order resolution of the Shallow-water equations on real large-scale meshes with complex bathymetriesThe resolution of the Shallow-water equations is of practical interest in the study of inundations and often requires very large and dense meshes to accurately simulate river flows. Those large…Vincent Delmas, Azzeddine Soulaïmani·Mar 2, 2023SaveLearn
Semi-Empirical Shadow Molecular Dynamics: A PyTorch implementationExtended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) in its most recent shadow potential energy version has been implemented in the semiempirical PyTorch-based software PySeQM. The…Maksim Kulichenko, Kipton Barros, Nicholas Lubbers et al.·Mar 1, 2023SaveLearn
Optimized event generator for strong-field QED simulations within the hi- frameworkProbabilistic generation of photons and electron-positron pairs due to the processes of strong-field quantum electrodynamics (SFQED) is often the most resource-intensive part of the kinetic…Valentin Volokitin, Joel Magnusson, Aleksei Bashinov et al.·Mar 1, 2023SaveLearn
On the effect of electronic stopping in molecular dynamics simulations of collision cascades in Gallium ArsenideUnderstanding the generation and evolution of defects induced in matter by ion irradiation is of fundamental importance to estimate the degradation of functional properties of materials.…Johannes L. Teunissen, Thomas Jarrin, Nicolas Richard et al.·Mar 1, 2023SaveLearn
Molecular dynamics simulation of the transformation of Fe-Co alloy by machine learning force field based on atomic cluster expansionThe force field describing the calculated interaction between atoms or molecules is the key to the accuracy of many molecular dynamics (MD) simulation results. Compared with traditional or…Yongle Li, Feng Xu, Long Hou et al.·Mar 1, 2023SaveLearn
RaDiO: an efficient spatiotemporal radiation diagnostic for particle-in-cell codesThis work describes a novel radiation algorithm designed to capture the three-dimensional, space-time resolved electromagnetic field structure emitted by large ensembles of charged particles. % in…M. Pardal, A. Sainte-Marie, A. Reboul-Salze et al.·Feb 28, 2023SaveLearn
A unified scalable framework for causal sweeping strategies for Physics-Informed Neural Networks (PINNs) and their temporal decompositionsPhysics-informed neural networks (PINNs) as a means of solving partial differential equations (PDE) have garnered much attention in the Computational Science and Engineering (CS&E) world. However, a…Michael Penwarden, Ameya D. Jagtap, Shandian Zhe et al.·Feb 28, 2023SaveLearn
Generic framework for data-race-free many-particle simulations on shared memory hardwareRecently, there has been much progress in the formulation and implementation of methods for generic many-particle simulations. These models, however, typically either do not utilize shared memory…Julian Jeggle, Raphael Wittkowski·Feb 27, 2023SaveLearn