A robust solver for wavefunction-based Density Functional Theory calculationsA new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating…Jean-Luc Fattebert·Nov 23, 2021SaveLearn
A unified diffuse interface method for the interaction of rigid bodies with elastoplastic solids and multi-phase mixturesThis work outlines a new multi-physics-compatible immersed rigid body method for Eulerian finite-volume simulations. To achieve this, rigid bodies are represented as a diffuse scalar field and an…Tim Wallis, Philip Barton, Nikolaos Nikiforakis·Nov 23, 2021SaveLearn
Implicit Quantile Neural Networks for Jet Simulation and CorrectionReliable modeling of conditional densities is important for quantitative scientific fields such as particle physics. In domains outside physics, implicit quantile neural networks (IQN) have been…Braden Kronheim, Michelle P. Kuchera, Harrison B. Prosper et al.·Nov 22, 2021SaveLearn
Multiple scattering of light in nanoparticle assemblies: user guide for the TERMS programWe introduce TERMS, an open-source Fortran program to simulate near-field and far-field optical properties of clusters of particles. The program solves rigorously the Maxwell equations via the…Dmitri Schebarchov, Atefeh Fazel-Najafabadi, Eric C. Le Ru et al.·Nov 22, 2021SaveLearn
Two step clustering for data reduction combining DBSCAN and k-means clusteringA novel combination of two widely-used clustering algorithms is proposed here for the detection and reduction of high data density regions. The Density Based Spatial Clustering of Applications with…Bart J. J. Kremers, Aaron Ho, Jonathan Citrin et al.·Nov 22, 2021SaveLearn
A Wide Temperature Range Unified Undoped Bulk Silicon Electron and Hole Mobility ModelFor decades, there is no unified model developed for Silicon carriers from 4K to above room temperature. In this paper, a unified undoped Silicon low field and high field mobility model for both…Prabjot Dhillon, Hiu Yung Wong·Nov 20, 2021SaveLearn
partycls: A Python package for structural clusteringpartycls is a Python framework for cluster analysis of systems of interacting particles. By grouping particles that share similar structural or dynamical properties, partycls enables rapid and…Joris Paret, Daniele Coslovich·Nov 19, 2021SaveLearn
A feed-forward neural network as a nonlinear dynamics integrator for supercontinuum generationThe nonlinear propagation of ultrashort pulses in optical fiber depends sensitively on both input pulse and fiber parameters. As a result, optimizing propagation for specific applications generally…Lauri Salmela, Mathilde Hary, Mehdi Mabed et al.·Nov 18, 2021SaveLearn
Evaluation of Gaussian integrals for the modeling of two-dimensional quantum systemsWe have developed a McMurchie-Davidson-like recursion formula for efficient evaluation of the Coulomb attraction and interaction matrix elements between two-dimensional primitive Cartesian Gaussian…Øyvind Sigmundson Schøyen, Håkon Emil Kristiansen, Alfred Alocias Mariadason·Nov 18, 2021SaveLearn
A Chebyshev-Tau Spectral Method for Coupled Modes of Underwater Sound Propagation in Range-Dependent Ocean EnvironmentsThe stepwise coupled-mode model is a classic approach for solving range-dependent sound propagation problems. Existing coupled-mode programs have disadvantages such as high computational cost, weak…Houwang Tu, Yongxian Wang, Chunmei Yang et al.·Nov 18, 2021SaveLearn
On the use of the Pad\'e-Fourier approximation in fast evaluation of the Green's function of layered mediaEfficient Green's function evaluation in layered media is a holy-grail of wave theory in general and for electromagnetics in particular. While there is a very large amount of knowledge in this…Yakir Hadad·Nov 17, 2021SaveLearn
Normalizing flows for atomic solidsWe present a machine-learning approach, based on normalizing flows, for modelling atomic solids. Our model transforms an analytically tractable base distribution into the target solid without…Peter Wirnsberger, George Papamakarios, Borja Ibarz et al.·Nov 16, 2021SaveLearn
Geometry of triple junctions during grain boundary premeltingGrain Boundaries (GB) whose energy is larger than twice the energy of the solid/liquid interface exhibit the premelting phenomenon, for which an atomically thin liquid layer develops at temperatures…M. Torabi Rad, G. Boussinot, M. Apel·Nov 15, 2021SaveLearn
Multiphase flow applications of non-intrusive reduced-order models with Gaussian process emulationReduced-order models (ROMs) are computationally inexpensive simplifications of high-fidelity complex ones. Such models can be found in computational fluid dynamics where they can be used to predict…Themistoklis Botsas, Indranil Pan, Lachlan R. Mason et al.·Nov 15, 2021SaveLearn
Visualising energy landscapes through manifold learningEnergy landscapes provide a conceptual framework for structure prediction, and a detailed understanding of their topological features is necessary to develop efficient methods for their exploration.…Benjamin W. B. Shires, Chris J. Pickard·Nov 15, 2021SaveLearn
Levitating frogs, machine learning and elliptic integralsWe present the calculation of the stability region of a perfect diamagnet levitated in a magnetic field created by a circular current loop. We make use of the machine learning technique of automatic…M. Arrayás, J. L. Trueba, C. Uriarte·Nov 15, 2021SaveLearn
Inference solves a boundary-value collision problem, with relevance to neutrino flavor transformationUnderstanding neutrino flavor transformation in dense environments such as core-collapse supernovae (CCSN) is critical for inferring nucleosynthesis and interpreting a detected neutrino signal. The…Eve Armstrong·Nov 14, 2021SaveLearn
Diffraction integral computation using sinc approximationWe propose a method based on sinc series approximations for computing the Rayleigh-Sommerfeld and Fresnel diffraction integrals of optics. The diffraction integrals are given in terms of a…Max Cubillos, Edwin Jimenez·Nov 12, 2021SaveLearn
First-principles investigations of the electronic, magnetic and thermoelectric properties of VTiRhZ (Z= Al, Ga, In) Quaternary Heusler AlloysCalculations using density functional theory (DFT) were performed to investigate the structural, dynamical, mechanical, electronic, magnetic, and thermoelectric properties of VTiRhZ (Z = Al, Ga, In)…Hind Alqurashi, Raad Haleoot, Bothina Hamad·Nov 12, 2021SaveLearn
A fourth-order finite difference scheme with accurate dispersion and adaptive dissipation for computational aeroacousticsFor computational acoustics, schemes need to have low-dispersion and low-dissipation properties in order to capture the amplitude and phase of the wave correctly. To improve the spectral properties…Y. H. Li, Y. X. Ren, Y. T. Su·Nov 12, 2021SaveLearn
Quantifying Microstructural Evolution via Time-Dependent Reduced-Dimension Metrics Based on Hierarchical n-Point Polytope FunctionsWe devise reduced-dimension metrics for effectively measuring the distance between two points (i.e., microstructures) in the microstructure space and quantifying the pathway associated with…Pei-En Chen, Rahul Raghavan, Yu Zheng et al.·Nov 10, 2021SaveLearn
A comprehensive and fair comparison of two neural operators (with practical extensions) based on FAIR dataNeural operators can learn nonlinear mappings between function spaces and offer a new simulation paradigm for real-time prediction of complex dynamics for realistic diverse applications as well as…Lu Lu, Xuhui Meng, Shengze Cai et al.·Nov 10, 2021SaveLearn
SPACE: 3D Parallel Solvers for Vlasov-Maxwell and Vlasov-Poisson Equations for Relativistic Plasmas with Atomic TransformationsA parallel, relativistic, three-dimensional particle-in-cell code SPACE has been developed for the simulation of electromagnetic fields, relativistic particle beams, and plasmas. In addition to the…Kwangmin Yu, Prabhat Kumar, Shaohua Yuan et al.·Nov 7, 2021SaveLearn
Tensor Product Scheme for Computing Bound States of the Quantum Mechanical Three-Body ProblemWe develop a computationally and numerically efficient method to calculate binding energies and corresponding wave functions of quantum mechanical three-body problems in low dimensions. Our approach…Jonas Thies, Moritz Travis Hof, Matthias Zimmermann et al.·Nov 3, 2021SaveLearn
EISPY2D: An Open-Source Python Library for the Development and Comparison of Algorithms in Two-Dimensional Electromagnetic Inverse Scattering ProblemsMicrowave Imaging is an essential technique for reconstructing the electrical properties of an inaccessible medium. Many approaches have been proposed employing algorithms to solve the…André Costa Batista, Ricardo Adriano, Lucas S. Batista·Nov 3, 2021SaveLearn