Computing non-equilibrium trajectories by a deep learning approachPredicting the occurence of rare and extreme events in complex systems is a well-known problem in non-equilibrium physics. These events can have huge impacts on human societies. New approaches have…Eric Simonnet·Oct 8, 2022SaveLearn
A multi-physics method for fracture and fragmentation at high strain-ratesThis work outlines a diffuse interface method for the study of fracture and fragmentation in ductile metals at high strain-rates in Eulerian finite volume simulations. The work is based on an…Tim Wallis, Philip T. Barton, Nikolaos Nikiforakis·Oct 8, 2022SaveLearn
A δ f PIC method with Forward-Backward Lagrangian reconstructionsIn this work we describe a δ f particle simulation method where the bulk density is periodically remapped on a coarse spline grid using a Forward-Backward Lagrangian (FBL) approach. This…Martin Campos Pinto, Merlin Pelz, Pierre-Henri Tournier·Oct 7, 2022SaveLearn
Memory-Efficient Recursive Evaluation of 3-Center Gaussian IntegralsTo improve the efficiency of Gaussian integral evaluation on modern accelerated architectures FLOP-efficient Obara-Saika-based recursive evaluation schemes are optimized for the memory footprint. For…Andrey Asadchev, Edward F. Valeev·Oct 6, 2022SaveLearn
Assessing radiomics feature stability with simulated CT acquisitionsMedical imaging quantitative features had once disputable usefulness in clinical studies. Nowadays, advancements in analysis techniques, for instance through machine learning, have enabled…Kyriakos Flouris, Oscar Jimenez-del-Toro, Christoph Aberle et al.·Oct 6, 2022SaveLearn
A Fast Butterfly-compressed Hadamard-Babich Integrator for High-Frequency Helmholtz Equations in Inhomogeneous Media with Arbitrary SourcesWe present a butterfly-compressed representation of the Hadamard-Babich (HB) ansatz for the Green's function of the high-frequency Helmholtz equation in smooth inhomogeneous media. For a…Yang Liu, Jian Song, Robert Burridge et al.·Oct 6, 2022SaveLearn
Computing hydrodynamic interactions in confined doubly-periodic geometries in linear timeWe develop a linearly-scaling variant of the Force Coupling Method [K. Yeo and M. R. Maxey, J. Fluid Mech. 649, 205-231 (2010)] for computing hydrodynamic interactions among particles confined to a…Aref Hashemi, Raul P. Pelaez, Sachin Natesh et al.·Oct 4, 2022SaveLearn
Modeling Incomplete Conformality during Atomic Layer Deposition in High Aspect Ratio StructuresAtomic layer deposition allows for precise control over film thickness and conformality. It is a critical enabler of high aspect ratio structures, such as 3D NAND memory, since its self-limiting…Luiz Felipe Aguinsky, Frâncio Rodrigues, Tobias Reiter et al.·Oct 3, 2022SaveLearn
Time-Reversible Thermodynamic Irreversibility : One-Dimensional Heat-Conducting Oscillators and Two-Dimensional Newtonian ShockwavesWe analyze the time-reversible mechanics of two irreversible simulation types. The first is a dissipative one-dimensional heat-conducting oscillator exposed to a temperature gradient in a…William Graham Hoover, Carol Griswold Hoover·Oct 2, 2022SaveLearn
On the algorithm to perform Monte Carlo simulations in cells with constant volume and variable shapeIn simulations of crystals, unlike liquids or gases, it may happen that the properties of the studied system depend not only on the volume of the simulation cell but also on its shape. For such cases…A. Baumketner·Oct 2, 2022SaveLearn
Solving Multi-Dimensional Schr\"odinger Equations Based on EPINNsDue to the good performance of neural networks in high-dimensional and nonlinear problems, machine learning is replacing traditional methods and becoming a better approach for eigenvalue and wave…Jinde Liu, Chen Yang, Gang Jiang·Oct 2, 2022SaveLearn
Raman Spectra of Titanium Carbide MXene from Machine-Learning Force Field Molecular DynamicsMXenes represent one of the largest class of 2D materials with promising applications in many fields and their properties tunable by the surface group composition. Raman spectroscopy is expected to…Ethan Berger, Zhong-Peng Lv, Hannu-Pekka Komsa·Sep 30, 2022SaveLearn
CompF5: End User Analysis Topical Group ReportThis report summarizes the work of the Computational Frontier topical group on end user analysis for Snowmass 2021. End User Analysis refers to the extraction of physics results from reconstructed…Gavin S. Davies, Peter Onyisi, Amy Roberts·Sep 29, 2022SaveLearn
Transferring the inhomogeneous wave equation into a homogeneous equationThe inhomogeneous wave equation, triggered by point sources, forms the basis for the most modern computational techniques of seismic inversion. In this work, we propose to transfer the inhomogeneous…Marcos Vinícius Cândido Henriques·Sep 29, 2022SaveLearn
High-throughput computation of Raman spectra from first principlesRaman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its atomic structure and…Mohammad Bagheri, Hannu-Pekka Komsa·Sep 29, 2022SaveLearn
A High-Performance Design for Hierarchical Parallelism in the QMCPACK Monte Carlo codeWe introduce a new high-performance design for parallelism within the Quantum Monte Carlo code QMCPACK. We demonstrate that the new design is better able to exploit the hierarchical parallelism of…Ye Luo, Peter Doak, Paul Kent·Sep 29, 2022SaveLearn
A numerical recipe for the computation of stationary stochastic processes' autocorrelation functionMany natural phenomena exhibit a stochastic nature that one attempts at modeling by using stochastic processes of different types. In this context, often one is interested in investigating the memory…Salvatore Miccichè·Sep 28, 2022SaveLearn
CyRSoXS: A GPU-accelerated virtual instrument for Polarized Resonant Soft X-ray Scattering (P-RSoXS)Polarized Resonant Soft X-ray scattering (P-RSoXS) has emerged as a powerful synchrotron-based tool that combines principles of X-ray scattering and X-ray spectroscopy. P-RSoXS provides unique…Kumar Saurabh, Peter J. Dudenas, Eliot Gann et al.·Sep 27, 2022SaveLearn
Developing Machine-Learned Potentials for Coarse-Grained Molecular Simulations: Challenges and PitfallsCoarse graining (CG) enables the investigation of molecular properties for larger systems and at longer timescales than the ones attainable at the atomistic resolution. Machine learning techniques…Eleonora Ricci, George Giannakopoulos, Vangelis Karkaletsis et al.·Sep 26, 2022SaveLearn
Investigation of Machine Learning-based Coarse-Grained Mapping Schemes for Organic MoleculesDue to the wide range of timescales that are present in macromolecular systems, hierarchical multiscale strategies are necessary for their computational study. Coarse-graining (CG) allows to…Dimitris Nasikas, Eleonora Ricci, George Giannakopoulos et al.·Sep 26, 2022SaveLearn
Comparison between Artificial Neural Network and Adaptive Neuro-Fuzzy Inference System For The Baryon-to-Meson Ratios in Proton-Proton CollisionsThis article presents two systems that can simulate and predict Particles ratios created in high energy proton-proton (pp) collisions as a function of transverse momentum and the center-of-mass…D. M. Habashy, H. I. Lebda·Sep 26, 2022SaveLearn
Solving Schr\"odinger Equation Using Tensor Neural NetworkIn this paper, we introduce a novel approach to solve the many-body Schrodinger equation by the tensor neural network. Based on the tensor product structure, we can do the direct numerical…Yangfei Liao, Zhongshuo Lin, Jianghao Liu et al.·Sep 26, 2022SaveLearn
BiFold: A Python code for the calculation of double folded (bifold) potentials with density-in/dependent nucleon-nucleon interactionsBiFold calculates the density-dependent (DDM3Yn, BDM3Yn, CDM3Yn) or independent double folded potentials between two colliding spherical nuclei. It is written in a Python package form to give…Mesut Karakoç·Sep 25, 2022SaveLearn
Scalable adaptive algorithms for next-generation multiphase flow simulationsHigh-fidelity flow simulations are indispensable when analyzing systems exhibiting multiphase flow phenomena. The accuracy of multiphase flow simulations is strongly contingent upon the finest mesh…Kumar Saurabh, Masado Ishii, Makrand A. Khanwale et al.·Sep 25, 2022SaveLearn
An extension to VORO++ for multithreaded computation of Voronoi cellsVORO++ is a software library written in C++ for computing the Voronoi tessellation, a technique in computational geometry that is widely used for analyzing systems of particles. VORO++ was released…Jiayin Lu, Emanuel A. Lazar, Chris H. Rycroft·Sep 23, 2022SaveLearn