Unlocking massively parallel spectral proper orthogonal decompositions in the PySPOD packageWe propose a parallel (distributed) version of the spectral proper orthogonal decomposition (SPOD) technique. The parallel SPOD algorithm distributes the spatial dimension of the dataset preserving…Marcin Rogowski, Brandon C. Y. Yeung, Oliver T. Schmidt et al.·Sep 21, 2023SaveLearn
Anomalous thermal transport across the superionic transition in iceSuperionic ices with highly mobile protons within the stable oxygen sub-lattice occupy an important proportion of the phase diagram of ice and widely exist in the interior of icy giants and…Rong Qiu, Qiyu Zeng, Han Wang et al.·Sep 20, 2023SaveLearn
HYPERTILING -- a high performance Python library for the generation and visualization of hyperbolic latticesHYPERTILING is a high-performance Python library for the generation and visualization of regular hyperbolic lattices embedded in the Poincar\'e disk model. Using highly optimized, efficient…Manuel Schrauth, Yanick Thurn, Florian Goth et al.·Sep 19, 2023SaveLearn
Diffusion Methods for Generating Transition PathsIn this work, we seek to simulate rare transitions between metastable states using score-based generative models. An efficient method for generating high-quality transition paths is valuable for the…Luke Triplett, Jianfeng Lu·Sep 19, 2023SaveLearn
EZ: An Efficient, Charge Conserving Current Deposition Algorithm for Electromagnetic Particle-In-Cell SimulationsWe present EZ, a novel current deposition algorithm for particle-in-cell (PIC) simulations. EZ calculates the current density on the electromagnetic grid due to macro-particle motion within a time…Klaus Steiniger, Rene Widera, Sergei Bastrakov et al.·Sep 18, 2023SaveLearn
Anomalous Diffusion of Lithium-Anion Clusters in Ionic LiquidsLithium-ion transport is significantly retarded in ionic liquids (ILs). In this work, we performed extensive molecular dynamics (MD) simulations to mimic the kinetics of lithium ions in ILs using…YeongKyu Lee, JunBeom Cho, Junseong Kim et al.·Sep 18, 2023SaveLearn
Studying ballistic aggregation phenomena through efficient Time Stepping approachesThis paper deals with the problem of simulating dense dispersed systems composed by large numbers of particles undergoing ballistic aggregation. The most classical approaches for dealing with such…Pierre Degond, Giacomo Dimarco, Marina Ferreira et al.·Sep 18, 2023SaveLearn
Fast laser field reconstruction method based on a Gerchberg-Saxton algorithm with mode decompositionKnowledge of the electric field of femtosecond, high intensity laser pulses is of paramount importance to study the interaction of this class of lasers with matter. A novel, hybrid method to…Ioaquin Moulanier, Lewis Thomas Dickson, Francesco Massimo et al.·Sep 16, 2023SaveLearn
Performing highly efficient Minima Hopping structure predictions using the Atomic Simulation Environment (ASE)In the dynamic field of materials science, the quest to find optimal structures with low potential energy is of great significance. Over the past two decades, the minima hopping algorithm has emerged…Marco Krummenacher, Moritz Gubler, Jonas A. Finkler et al.·Sep 15, 2023SaveLearn
Decoding Energy Decomposition Analysis: Machine-Learned Insights on the Impact of the Density Functional on the Bonding AnalysisThe concept of chemical bonding is a crucial aspect of chemistry that aids in understanding the complexity and reactivity of molecules and materials. However, the interpretation of chemical bonds can…Toni Oestereich, Ralf Tonner-Zech, Julia Westermayr·Sep 15, 2023SaveLearn
A Comparison of Two Lattice Boltzmann Models for ElectrodynamicsIn recent years, various Lattice Boltzmann models for electrodynamics have been developed as alternatives to classical methods such as Finite Difference Time Domain (FDTD) and Finite Element Methods…Jorge I. Rubiano-Murcia, Alejandro M. Salas-Estrada, Jose D. Hernandez-Ortega·Sep 14, 2023SaveLearn
Generalized equilibria for color-gradient lattice Boltzmann model based on higher-order Hermite polynomials: A simplified implementation with central momentsWe propose generalized equilibria of a three-dimensional color-gradient lattice Boltzmann model for two-component two-phase flows using higher-order Hermite polynomials. Although the resulting…Shimpei Saito, Naoki Takada, Soumei Baba et al.·Sep 14, 2023SaveLearn
Study and evaluation of the Ronen Method accuracy at material interfacesThe Ronen method (RM) demands for successive resolutions of the diffusion equation where local diffusion constants are modified to reproduce more accurate estimates of the currents by a transport…Johan Cufe, Daniele Tomatis, Erez Gilad·Sep 14, 2023SaveLearn
Machine Learning-based Analysis of Electronic Properties as Predictors of Anticholinesterase Activity in Chalcone DerivativesIn this study, we investigated the correlation between the electronic properties of anticholinesterase compounds and their biological activity. While the methodology of such correlation is…Thiago Buzelli, Bruno Ipaves, Wanda Pereira Almeida et al.·Sep 13, 2023SaveLearn
Probing the state of hydrogen in δ-AlOOH at mantle conditions with machine learning potentialHydrous and nominally anhydrous minerals (NAMs) are a fundamental class of solids of enormous significance to geophysics. They are the water carriers in the deep geological water cycle and impact…Chenxing Luo, Yang Sun, Renata M. Wentzcovitch·Sep 13, 2023SaveLearn
Investigation of the Paschen Curve for Various Electrode Geometries in IEC Fusion Devices through Monte Carlo SimulationsThe creation of plasma is key for achieving fusion in Inertial Electrostatic Confinement (IEC) fusion devices, and the conditions for such electrical breakdown are modelled by Paschen's law, which…William Bowers, Sophie Gershaft·Sep 13, 2023SaveLearn
Band-gap regression with architecture-optimized message-passing neural networksGraph-based neural networks and, specifically, message-passing neural networks (MPNNs) have shown great potential in predicting physical properties of solids. In this work, we train an MPNN to first…Tim Bechtel, Daniel T. Speckhard, Jonathan Godwin et al.·Sep 12, 2023SaveLearn
The Influence of Contrast and Temporal Expansion on the Marching-on-in-Time Contrast Current Density Volume Integral EquationThe contrast current density volume integral equation, discretized with piecewise constant spatial basis and test functions and Dirac-delta temporal test functions and the piecewise polynomial…Petrus W. N. van Diepen, Martijn C. van Beurden, Roeland J. Dilz·Sep 12, 2023SaveLearn
Molecular Conformation Generation via Shifting ScoresMolecular conformation generation, a critical aspect of computational chemistry, involves producing the three-dimensional conformer geometry for a given molecule. Generating molecular conformation…Zihan Zhou, Ruiying Liu, Chaolong Ying et al.·Sep 12, 2023SaveLearn
Pressure of Coulomb systems with volume-dependent long-range potentialsIn this work, we consider the pressure of Coulomb systems, in which particles interact via a volume-dependent potential (in particular, the Ewald potential). We confirm that the expression for virial…A. S. Onegin, G. S. Demyanov, P. R. Levashov·Sep 11, 2023SaveLearn
Finite element 3-D model of a double quantum ring: effects of electric and laser fields on the interband transitionIn this work, the changes in the energy of electrons and holes, oscillator strength and interband transition time when external fields are applied to a GaAs/AlGaAs semiconductor double ring grown by…Adrian Radu, Cristina Stan, Doina Bejan·Sep 8, 2023SaveLearn
Generating Minimal Training Sets for Machine Learned PotentialsThis letter presents a novel approach for identifying uncorrelated atomic configurations from extensive data sets with a non-standard neural network workflow known as random network distillation…Jan Finkbeiner, Samuel Tovey, Christian Holm·Sep 7, 2023SaveLearn
The effect of branchless collisions and population control on correlations in Monte Carlo power iterationThe investigation of correlations in Monte Carlo power iteration has been long dominated by the question of generational correlations and their effects on the estimation of statistical uncertainties.…T. Bonnet, H. Belanger, D. Mancusi et al.·Sep 7, 2023SaveLearn
treams -- A T-matrix scattering code for nanophotonic computationsWe report the publication of treams, a new software for electromagnetic scattering computations based on the T-matrix method. Besides conventional T-matrix calculations for individual scatterers and…Dominik Beutel, Ivan Fernandez-Corbaton, Carsten Rockstuhl·Sep 6, 2023SaveLearn
ACEpotentials.jl: A Julia Implementation of the Atomic Cluster ExpansionWe introduce ACEpotentials.jl, a Julia-language software package that constructs interatomic potentials from quantum mechanical reference data using the Atomic Cluster Expansion (Drautz, 2019). As…William C. Witt, Cas van der Oord, Elena Gelžinytė et al.·Sep 6, 2023SaveLearn