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We present a new method for introducing stable non-equilibrium concentration gradients in molecular dynamics simulations of mixtures. This method extends earlier Reverse Non-Equilibrium Molecular Dynamics (RNEMD) methods which use kinetic…

Chemical Physics · Physics 2024-08-06 Cody R. Drisko , J. Daniel Gezelter

Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…

Materials Science · Physics 2022-04-26 Arthur Hagopian , Marie-Liesse Doublet , Jean-Sébastien Filhol , Tobias Binninger

Ultra-fast electronic phenomena originating from finite temperature, such as nonlinear optical excitation, can be simulated with high fidelity via real-time time dependent density functional theory (rt-TDDFT) calculations with hybrid…

Materials Science · Physics 2025-01-07 Rongrong Liu , Zhuoqiang Guo , Qiuchen Sha , Tong Zhao , Haibo Li , Wei Hu , Lijun Liu , Guangming Tan , Weile Jia

In this paper, we present a spectral method based on Radial Basis Functions (RBFs) for numerically solving the fully nonlinear 1D Serre Green-Naghdi equations. The approximation uses an RBF discretization in space and finite differences in…

Fluid Dynamics · Physics 2014-07-17 Maurice S. Fabien

This paper proposes an original adaptive refinement framework using Radial Basis Functions-generated Finite Differences method. Node distributions are generated with a Poisson Disk Sampling-based algorithm from a given continuous density…

Numerical Analysis · Mathematics 2020-05-12 Jure Slak , Gregor Kosec

Laser Powder Bed Fusion (LPBF) additive manufacturing has revolutionized industries with its capability to create intricate and customized components. The LPBF process uses moving heat sources to melt and solidify metal powders. The fast…

Computational Engineering, Finance, and Science · Computer Science 2024-07-10 Xin Liu , Xingchen Liu , Paul Witherell

Since the advent of mesh-free methods as a tool for the numerical analysis of systems of Partial Differential Equations (PDEs), many variants of differential operator approximation have been proposed. In this work, we propose a local…

Numerical Analysis · Mathematics 2022-03-07 Mitja Jančič , Gregor Kosec

Localized collocation methods based on radial basis functions (RBFs) for elliptic problems appear to be non-robust in the presence of Neumann boundary conditions. In this paper we overcome this issue by formulating the RBF-generated finite…

Numerical Analysis · Mathematics 2021-03-16 Igor Tominec , Elisabeth Larsson , Alfa Heryudono

The Immersed Boundary (IB) method is a widely-used numerical methodology for the simulation of fluid-structure interaction problems. The IB method utilizes an Eulerian discretization for the fluid equations of motion while maintaining a…

Numerical Analysis · Mathematics 2012-10-09 Varun Shankar , Grady B. Wright , Aaron L. Fogelson , R. M. Kirby

We extend the rigorous adiabatic coupled-channel formalism to ultracold nonreactive atom-molecule collisions in the presence of an external magnetic field. The wavefunction of the collision complex is expanded in adiabatic basis states…

Chemical Physics · Physics 2025-12-01 Nathan S. Prins , Timur V. Tscherbul

The Fractional Diffusion Equation (FDE) is a mathematical model that describes anomalous transport phenomena characterized by non-local and long-range dependencies which deviate from the traditional behavior of diffusion. Solving this…

Numerical Analysis · Mathematics 2023-11-14 Mohammad Partohaghighi , Emmanuel Asante-Asamani , Olaniyi S. Iyiola

Recently, collocation based radial basis function (RBF) partition of unity methods (PUM) for solving partial differential equations have been formulated and investigated numerically and theoretically. When combined with stable evaluation…

Numerical Analysis · Mathematics 2017-02-24 Elisabeth Larsson , Victor Shcherbakov , Alfa Heryudono

Hybrid methods for simulating rarefied gas flows reduce computational cost by coupling a particle-based model, typically the direct simulation Monte Carlo (DSMC) method, to a continuum-based solver, i.e. a computational fluid dynamics (CFD)…

Fluid Dynamics · Physics 2026-04-28 Arshad Kamal , Arun K. Chinnappan , James R. Kermode , Duncan A. Lockerby

Flux reconstruction provides a framework for solving partial differential equations in which functions are discontinuously approximated within elements. Typically, this is done by using polynomials. Here, the use of radial basis functions…

Numerical Analysis · Mathematics 2022-01-06 Rob Watson , Will Trojak

A simulation framework based on the level-set and the immersed boundary methods (LS-IBM) has been developed for reactive transport problems in porous media involving a moving solid-fluid interface. The interface movement due to surface…

Fluid Dynamics · Physics 2023-04-13 Mehrdad Yousefzadeh , Yinuo Yao , Ilenia Battiato

This paper aims to survey our recent work relating to the radial basis function (RBF) and its applications to numerical PDEs. We introduced the kernel RBF involving general pre-wavelets and scale-orthogonal wavelets RBF. A…

Numerical Analysis · Mathematics 2025-10-20 W Chen

The active flux (AF) method is a compact high-order finite volume method originally proposed for solving hyperbolic conservation laws, in which cell averages and point values at cell interfaces are evolved simultaneously. This paper…

Numerical Analysis · Mathematics 2025-10-14 Junming Duan

Approximation of scattered geometric data is often a task in many engineering problems. The Radial Basis Function (RBF) approximation is appropriate for large scattered (unordered) datasets in d-dimensional space. This method is useful for…

Graphics · Computer Science 2018-04-19 Zuzana Majdisova , Vaclav Skala

In multiphase flow phenomena, bubbles and droplets are advected, deformed, break up into smaller ones, and coalesce with each other. A primary challenge of classical computational fluid dynamics (CFD) methods for such flows is to…

Fluid Dynamics · Physics 2017-01-27 Jahrul M Alam

Strong-form meshless methods received much attention in recent years and are being extensively researched and applied to a wide range of problems in science and engineering. However, the solution of elasto-plastic problems has proven to be…

Numerical Analysis · Mathematics 2023-10-02 Gašper Vuga , Boštjan Mavrič , Božidar Šarler