相关论文: A comparison of the Spectral Ewald and Smooth Part…

The constant potential molecular dynamics simulation method proposed by Siepmann and Sprik and reformulated later by Reed (SR-CPM) has been widely employed to investigate the metallic electrolyte/electrode interfaces, especially for…

The fast Ewald methods are widely used to compute the point-charge electrostatic interactions in molecular simulations. The key step that introduces errors in the computation is the particle-mesh interpolation. In this work, the optimal…

This article analyses the simulation methodology for wall-modeled large-eddy simulations using solvers based on the spectral-element method (SEM). To that end, algebraic wall modeling is implemented in the popular SEM solver Nek5000. It is…

Traditional spectral energy distribution (SED)-fitting methods for stellar mass estimation face persistent challenges including systematic biases and computational constraints. We present a controlled comparison of machine learning (ML) and…

The program package SME (Spectroscopy Made Easy), designed to perform an analysis of stellar spectra using spectral fitting techniques, was updated due to adding new functions (isotopic and hyperfine splittins) in VALD and including grids…

The relative root mean squared errors (RMSE) of nonparametric methods for spectral estimation is compared for microwave scattering data of plasma fluctuations. These methods reduce the variance of the periodogram estimate by averaging the…

We present an optimized implementation of the recently proposed symmetric gradient domain machine learning (sGDML) model. The sGDML model is able to faithfully reproduce global potential energy surfaces (PES) for molecules with a few dozen…

Density functionals at the level of the Generalized Gradient Approximation (GGA) and a plane-wave basis set are widely used today to perform ab initio molecular dynamics (AIMD) simulations. Going up in the ladder of accuracy of density…

This paper introduces an accurate edge-based smoothed finite element method (ES-FEM) for electromagnetic analysis for both two dimensional cylindrical and three dimensional cartesian systems, which shows much better performance in terms of…

A method of adapting smoothed particle hydrodynamics (SPH) with periodic boundary conditions for use with the special purpose device GRAPE is presented. GRAPE (GRAvity PipE) solves the Poisson and force equations for an N-body system by…

The numerical solution of stochastic partial differential equations (SPDE) presents challenges not encountered in the simulation of PDEs or SDEs. Indeed, the roughness of the noise in conjunction with nonlinearities in the drift typically…

Smoothed Dissipative Particle Dynamics (SDPD) is a mesoscopic particle method which allows to select the level of resolution at which a fluid is simulated. The numerical integration of its equations of motion still suffers from the lack of…

The computational bottleneck of molecular dynamics is the pairwise additive long-range interactions between particles. The random batch Ewald (RBE) method provides a highly efficient and superscalable solver for long-range interactions, but…

We derive a Ewald decomposition for the Stokeslet in planar periodicity and a novel PME-type O(N log N) method for the fast evaluation of the resulting sums. The decomposition is the natural 2P counterpart to the classical 3P decomposition…

In recent years, hyperspectral imaging, also known as imaging spectroscopy, has been paid an increasing interest in geoscience and remote sensing community. Hyperspectral imagery is characterized by very rich spectral information, which…

The Energy Mover's Distance (EMD) has seen use in collider physics as a metric between events and as a geometric method of defining infrared and collinear safe observables. Recently, the Spectral Energy Mover's Distance (SEMD) has been…

This work presents the Griffith-type phase-field formation at large deformation in the framework of adaptive edge-based smoothed finite element method (ES-FEM) for the first time. Therein the phase-field modeling of fractures has attracted…

High-order numerical methods for solving elliptic equations over arbitrary domains typically require specialized machinery, such as high-quality conforming grids for finite elements method, and quadrature rules for boundary integral…

Characterizing the long term behavior of dynamical systems given limited measurements is a common challenge throughout the physical and biological sciences. This is a challenging task due to the sparsity and noise inherent to empirical…

Improvements in computer systems have historically relied on two well-known observations: Moore's law and Dennard's scaling. Today, both these observations are ending, forcing computer users, researchers, and practitioners to abandon the…