Improving Met Office Weather and Climate Forecasts with Bespoke Multigrid SolversAt the heart of the Met Office climate and weather forecasting capabilities lies a sophisticated numerical model which solves the equations of large-scale atmospheric flow. Since this model uses…Andrew Malcolm, Eike H. Müller, Robert Scheichl·Jul 10, 2023SaveLearn
Graph Convolutional Networks for Simulating Multi-phase Flow and Transport in Porous MediaNumerical simulation of multi-phase fluid dynamics in porous media is critical for many energy and environmental applications in Earth's subsurface. Data-driven surrogate modeling provides…Jiamin Jiang, Bo Guo·Jul 10, 2023SaveLearn
KDE-Based Coarse-graining of Semicrystalline Systems with Correlated Three-body Intramolecular InteractionWe present an extension to the iterative Boltzmann inversion method to generate coarse-grained models with three-body intramolecular potentials that can reproduce correlations in structural…Jianlan Ye, Vipin Agrawal, Minghao Liu et al.·Jul 9, 2023SaveLearn
High-performance evaluation of high angular momentum 4-center Gaussian integrals on modern accelerated processorsWe present a high-performance evaluation method for 4-center 2-particle integrals over Gaussian atomic orbitals with high angular momenta (l≥4) and arbitrary contraction degrees on graphical…Andrey Asadchev, Edward F. Valeev·Jul 7, 2023SaveLearn
Wasserstein Quantum Monte Carlo: A Novel Approach for Solving the Quantum Many-Body Schr\"odinger EquationSolving the quantum many-body Schr\"odinger equation is a fundamental and challenging problem in the fields of quantum physics, quantum chemistry, and material sciences. One of the common…Kirill Neklyudov, Jannes Nys, Luca Thiede et al.·Jul 6, 2023SaveLearn
Electromagnetic cloak design with mono-objective and bi-objective optimizers: seeking the best tradeoff between protection and invisibilityWe revisit the design of cloaks, without resorting to any geometric transform. Cancellation techniques and anomalous resonances have been applied for this purpose. Instead of a deductive reasoning,…Ronald Aznavourian, Guillaume Demesy, Sébastien Guenneau et al.·Jul 6, 2023SaveLearn
Molecular Algebraic Geometry: Electronic Structure of H3+ as Algebraic VarietyIn this article, we demonstrate the restricted Hartree-Fock electronic structure computation of the molecule H3+ through computational algebra. We approximate the Hartree-Fock total energy by a…Ichio Kikuchi, Akihito Kikuchi·Jul 5, 2023SaveLearn
Learning Generic Solutions for Multiphase Transport in Porous Media via the Flux Functions OperatorTraditional numerical schemes for simulating fluid flow and transport in porous media can be computationally expensive. Advances in machine learning for scientific computing have the potential to…Waleed Diab, Omar Chaabi, Shayma Alkobaisi et al.·Jul 3, 2023SaveLearn
Hierarchical Interpolative Factorization for Self Green's Function in 3D Modified Poisson-Boltzmann EquationsThe modified Poisson-Boltzmann (MPB) equations are often used to describe equilibrium particle distribution of ionic systems. In this paper, we propose a fast algorithm to solve MPB equations with…Yihui Tu, Zhenli Xu, Haizhao Yang·Jul 3, 2023SaveLearn
An Accurate SN Method for Solving Static Multigroup Neutron Transport Equations in Slab GeometryThis paper presents an accurate SN solver for slab geometry. For constant cross-section regions, it gives accurate angular fluxes without need of fine meshes or approximation of solution forms.Jilang Miao, Miaomiao Jin·Jun 30, 2023SaveLearn
Sensitivity Analysis and Uncertainty Quantification on Point Defect Kinetics Equations with Perturbation AnalysisThe concentration of radiation-induced point defects in general materials under irradiation is commonly described by the point defect kinetics equations based on rate theory. However, the parametric…Miaomiao Jin, Jilang Miao·Jun 30, 2023SaveLearn
A finite element method to compute the damping rate and frequency of oscillating fluids inside microfluidic nozzlesThe computation of damping rates of an oscillating fluid with a free surface in which viscosity is small and surface tension high is numerically challenging. A typical application requiring such…Søren Taverniers, Svyatoslav Korneev, Christoforos Somarakis et al.·Jun 30, 2023SaveLearn
Data-driven dynamical coarse-graining for condensed matter systemsSimulations of condensed matter systems often focus on the dynamics of a few distinguished components but require integrating the dynamics of the full system. A prime example is a molecular dynamics…Mauricio J. del Razo, Daan Crommelin, Peter G. Bolhuis·Jun 30, 2023SaveLearn
Accelerating the simulation of kinetic shear Alfv\'en waves with a dynamical low-rank approximationWe propose a dynamical low-rank algorithm for a gyrokinetic model that is used to describe strongly magnetized plasmas. The low-rank approximation is based on a decomposition into variables parallel…Lukas Einkemmer·Jun 30, 2023SaveLearn
A Res-FCN for Electromagnetic Inversion of High Contrast Scatterers at an Arbitrary Frequency Within a Wide Frequency BandMany successful machine learning methods have been developed for microwave inversion problems. However, so far, their inversion has been performed only at the specifically trained frequencies. To…Hao-Jie Hu, Jiawen Li, Li-Ye Xiao et al.·Jun 29, 2023SaveLearn
Design and manipulation of high-performance photovoltaic systems based on two-dimensional novel KAgSe/KAgX(X=S,Te) van der Waals heterojunctionsThe realization of high-performance two-dimensional (2D) solar photovoltaic systems are both fundamentally intriguing and practically appealing to meet the fast-growing energy requirements. Since the…Keying Han, Qiang Wang, Yan Liang et al.·Jun 28, 2023SaveLearn
Implicit Quantile Networks For Emulation in Jet PhysicsThe ability to model and sample from conditional densities is important in many physics applications. Implicit quantile networks (IQN) have been successfully applied to this task in domains outside…B. Kronheim, A. Al Kadhim, M. P. Kuchera et al.·Jun 26, 2023SaveLearn
Reducing Spatial Discretization Error with Linear Discontinuous Source Tilting in Iterative Quasi-Monte Carlo for Neutron TransportRecently, iterative Quasi-Monte Carlo (iQMC) was introduced as a new method of neutron transport which combines deterministic iterative methods and quasi-Monte Carlo simulation for more efficient…Samuel Pasmann, Ilham Variansyah, C. T. Kelley et al.·Jun 26, 2023SaveLearn
Fast Macroscopic Forcing MethodThe macroscopic forcing method (MFM) of Mani and Park and similar methods for obtaining turbulence closure operators, such as the Green's function-based approach of Hamba, recover reduced solution…Spencer H. Bryngelson, Florian Schäfer, Jessie Liu et al.·Jun 23, 2023SaveLearn
Retrieval of Boost Invariant Symbolic Observables via Feature ImportanceDeep learning approaches for jet tagging in high-energy physics are characterized as black boxes that process a large amount of information from which it is difficult to extract key distinctive…Jose M Munoz, Ilyes Batatia, Christoph Ortner et al.·Jun 23, 2023SaveLearn
A general positivity-preserving algorithm for implicit high-order finite volume schemes solving the Euler and Navier-Stokes equationsThis paper presents a general positivity-preserving algorithm for implicit high-order finite volume schemes solving Euler and Navier-Stokes equations. Previous positivity-preserving algorithms are…Qian-Min Huang, Yu-Xin Ren, Qian Wang·Jun 23, 2023SaveLearn
Multilevel Monte Carlo methods for the Grad-Shafranov free boundary problemThe equilibrium configuration of a plasma in an axially symmetric reactor is described mathematically by a free boundary problem associated with the celebrated Grad--Shafranov equation. The presence…Howard C. Elman, Jiaxing Liang, Tonatiuh Sánchez-Vizuet·Jun 23, 2023SaveLearn
Molecular geometric deep learningGeometric deep learning (GDL) has demonstrated huge power and enormous potential in molecular data analysis. However, a great challenge still remains for highly efficient molecular representations.…Cong Shen, Jiawei Luo, Kelin Xia·Jun 22, 2023SaveLearn
iQMC: Iterative Quasi-Monte Carlo for k-Eigenvalue Neutron Transport SimulationsThe Iterative Quasi-Monte Carlo method, or iQMC, replaces standard quadrature techniques used in deterministic linear solvers with Quasi-Monte Carlo simulation for more accurate and efficient…Samuel Pasmann, Ilham Variansyah, C. T. Kelley et al.·Jun 20, 2023SaveLearn
Pipelined information flow in molecular mechanical circuits leads to increased error and irreversibilityPipelining is a design technique for logical circuits that allows for higher throughput than circuits in which multiple computations are fed through the system one after the other. It allows for much…Ian Seet, Thomas E. Ouldridge, Jonathan P. K. Doye·Jun 20, 2023SaveLearn