A Quasi-Monte Carlo Method with Krylov Linear Solvers for Multigroup Neutron Transport SimulationsIn this work we investigate replacing standard quadrature techniques used in deterministic linear solvers with a fixed-seed Quasi-Monte Carlo calculation to obtain more accurate and efficient…Sam Pasmann, Ilham Variansyah, C. T. Kelley et al.·Aug 31, 2022SaveLearn
Discovering Conservation Laws using Optimal Transport and Manifold LearningConservation laws are key theoretical and practical tools for understanding, characterizing, and modeling nonlinear dynamical systems. However, for many complex systems, the corresponding conserved…Peter Y. Lu, Rumen Dangovski, Marin Soljačić·Aug 31, 2022SaveLearn
Learning Tree Structures from Leaves For Particle Decay ReconstructionIn this work, we present a neural approach to reconstructing rooted tree graphs describing hierarchical interactions, using a novel representation we term the Lowest Common Ancestor Generations…James Kahn, Ilias Tsaklidis, Oskar Taubert et al.·Aug 31, 2022SaveLearn
Breaking Down the Parallel Performance of GROMACS, a High-Performance Molecular Dynamics SoftwareGROMACS is one of the most widely used HPC software packages using the Molecular Dynamics (MD) simulation technique. In this work, we quantify GROMACS parallel performance using different…Måns I. Andersson, N. Arul Murugan, Artur Podobas et al.·Aug 29, 2022SaveLearn
A data-enabled physics-informed neural network with comprehensive numerical study on solving neutron diffusion eigenvalue problemsWe present a data-enabled physics-informed neural network (DEPINN) with comprehensive numerical study for solving industrial scale neutron diffusion eigenvalue problems (NDEPs). In order to achieve…Yu Yang, Helin Gong, Shiquan Zhang et al.·Aug 29, 2022SaveLearn
Performance Bounds of Magnetic Traps for Neutral ParticlesKnowledge of the fundamental limitations on a magnetic trap for neutral particles is of paramount interest to designers as it allows for the rapid assessment of the feasibility of specific trap…Jakub Liska, Lukas Jelinek, Miloslav Capek·Aug 28, 2022SaveLearn
Explicit high-order symplectic integrators of coupled Schrodinger equations for pump-probe systemsTwo-beam coupling within the field of nonlinear optics, which transfers energy from one light beam to the other under certain conditions, has received considerable attention in inertial confinement…Xiaobao Jia, Qing Jia, Jianyuan Xiao et al.·Aug 28, 2022SaveLearn
Computing committors via Mahalanobis diffusion maps with enhanced sampling dataThe study of phenomena such as protein folding and conformational changes in molecules is a central theme in chemical physics. Molecular dynamics (MD) simulation is the primary tool for the study of…Luke Evans, Maria K. Cameron, Pratyush Tiwary·Aug 27, 2022SaveLearn
An Envelope Tracking Approach for Particle in Cell SimulationsThe state of the art in electromagnetic Finite Element Particle-in-Cell (EM-FEMPIC) has advanced significantly in the last few years. These have included understanding function spaces that must be…Omkar H. Ramachandran, Zane D. Crawford, Scott O'Connor et al.·Aug 26, 2022SaveLearn
Alouette: Yet another encapsulated TAUOLA, but revertibleWe present an algorithm for simulating reverse Monte Carlo decays given an existing forward Monte Carlo decay engine. This algorithm is implemented in the Alouette library, a TAUOLA thin wrapper for…Valentin Niess·Aug 25, 2022SaveLearn
Ab initio construction of full phase diagram of MgO-CaO eutectic system using neural network interatomic potentialsWhile several studies confirmed that machine-learned potentials (MLPs) can provide accurate free energies for determining phase stabilities, the abilities of MLPs for efficiently constructing a full…Kyeongpung Lee, Yutack Park, Seungwu Han·Aug 25, 2022SaveLearn
Flash-X, a multiphysics simulation software instrumentFlash-X is a highly composable multiphysics software system that can be used to simulate physical phenomena in several scientific domains. It derives some of its solvers from FLASH, which was first…Anshu Dubey, Klaus Weide, Jared O'Neal et al.·Aug 24, 2022SaveLearn
A Synergistic Approach towards Optimization of Coupled Cluster Amplitudes by Exploiting Dynamical HierarchyThe coupled cluster iteration scheme for determining the cluster amplitudes involves a set of nonlinearly coupled difference equations. In the space spanned by the amplitudes, the set of equations…Chayan Patra, Valay Agarawal, Dipanjali Halder et al.·Aug 24, 2022SaveLearn
Dual PIC: a structure preserving method for discretizing Lie-Poisson bracketsWe consider a general discretization strategy for Hamiltonian field theories generated by Lie-Poisson brackets which we call dual PIC (DPIC). This method involves prescribing two different discrete…William Barham, Philip J. Morrison·Aug 22, 2022SaveLearn
Learning Mappings between Equilibrium States of Liquid Systems Using Normalizing FlowsGenerative models are a promising tool to address the sampling problem in multi-body and condensed-matter systems in the framework of statistical mechanics. In this work, we show that normalizing…Alessandro Coretti, Sebastian Falkner, Phillip Geissler et al.·Aug 22, 2022SaveLearn
Variable Dynamic Mode Decomposition for Estimating Time Eigenvalues in Nuclear SystemsWe present a new approach to calculating time eigenvalues of the neutron transport operator (also known as α eigenvalues) by extending the dynamic mode decomposition (DMD) to allow for…Ethan Smith, Ilham Variansyah, Ryan McClarren·Aug 20, 2022SaveLearn
Modelling fine-sliced three dimensional electron diffraction data with dynamical Bloch-wave simulationsRecent interest in structure solution and refinement using electron diffraction (ED) has been fuelled by its inherent advantages when applied to crystals of sub-micron size, as well as a better…Anton Cleverley, Richard Beanland·Aug 19, 2022SaveLearn
Multigroup Neutron Transport using a Collision-Based Hybrid MethodA collision-based hybrid algorithm for the discrete ordinates approximation of the neutron transport equation is extended to the multigroup setting. The algorithm uses discrete energy and angle grids…Ben Whewell, Ryan G. McClarren, Cory D. Hauck et al.·Aug 19, 2022SaveLearn
Complex-valued K-means clustering of interpolative separable density fitting algorithm for large-scale hybrid functional enabled ab initio molecular dynamics simulations within plane wavesK-means clustering, as a classic unsupervised machine learning algorithm, is the key step to select the interpolation sampling points in interpolative separable density fitting (ISDF) decomposition.…Shizhe Jiao, Jielan Li, Xinming Qin et al.·Aug 16, 2022SaveLearn
A Finite Element Configuration Interaction Method for Wigner LocalizationThe Wigner localization is an electron phase at low densities when the electrons are sharply localized around equilibrium positions. The simulation of the Wigner localization phenomenon requires…Xue Quan, Huajie Chen·Aug 16, 2022SaveLearn
Fast hardware-aware matrix-free algorithm for higher-order finite-element discretized matrix multivector products on distributed systemsRecent hardware-aware matrix-free algorithms for higher-order finite-element (FE) discretized matrix-vector multiplications reduce floating point operations and data access costs compared to…Gourab Panigrahi, Nikhil Kodali, Debashis Panda et al.·Aug 15, 2022SaveLearn
How good are recent density functionals for ground and excited states of one-electron systems?Sun et al. [J. Chem. Phys. 144, 191101 (2016)] suggested that common density functional approximations (DFAs) should exhibit large energy errors for excited states as a necessary consequence of…Sebastian Schwalbe, Kai Trepte, Susi Lehtola·Aug 12, 2022SaveLearn
Cross Section Doppler Broadening prediction using Physically Informed Deep Neural NetworksTemperature dependence of the neutron-nucleus interaction is known as the Doppler broadening of the cross-sections. This is a well-known effect due to the thermal motion of the target nuclei that…Arthur Pignet, Luiz Leal, Vaibhav Jaiswal·Aug 11, 2022SaveLearn
NIDN: Neural Inverse Design of NanostructuresIn the recent decade, computational tools have become central in material design, allowing rapid development cycles at reduced costs. Machine learning tools are especially on the rise in photonics.…Pablo Gómez, Håvard Hem Toftevaag, Torbjørn Bogen-Storø et al.·Aug 10, 2022SaveLearn
A positivity-preserving Eulerian two-phase approach with thermal relaxation for compressible flows with a liquid and gasesA positivity-preserving fractional algorithm is presented for solving the four-equation homogeneous relaxation model (HRM) with an arbitrary number of ideal gases and a liquid governed by the…Man Long Wong, Jordan B. Angel, Cetin C. Kiris·Aug 9, 2022SaveLearn