Related papers: Stabilization of Ab Initio Molecular Dynamics Simu…
We investigate instability and reversibility within Hybrid Monte Carlo simulations using a non-perturbatively improved Wilson action. We demonstrate the onset of instability as tolerance parameters and molecular dynamics step sizes are…
Parameterizing mathematical models of biological systems often requires fitting to stable periodic data. In cardiac electrophysiology this typically requires converging to a stable action potential through long simulations. We explore this…
Metal coordination is ubiquitous in Nature and central in many applications ranging from nanotechnology to catalysis and environmental chemistry. Complex formation results from the subtle interplay between different thermodynamic, kinetic,…
The fixed-stress splitting scheme is a popular method for iteratively solving the Biot equations. The method successively solves the flow and mechanic subproblems while adding a stabilizing term to the flow equation, which includes a…
Droplets move on substrates with a spatio-temporal wettability pattern as generated, for example, on light-switchable surfaces. To study such cases, we implement the boundary-element method to solve the governing Stokes equations for the…
We develop a micromorphic-based approach for finite element stabilization of reaction-convection-diffusion equations, by gradient enhancement of the field of interest via introducing an auxiliary variable. The well-posedness of the…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
Numerical simulation of moving immersed solid bodies in fluids is now practiced routinely following pioneering work of Peskin and co-workers on immersed boundary method (IBM), Glowinski and co-workers on fictitious domain method (FDM), and…
The study of the long time conservation for numerical methods poses interesting and challenging questions from the point of view of geometric integration. In this paper, we analyze the long time energy and magnetic moment conservations of…
The dynamics of many atomic systems is controlled by activated events taking place on a time scale which is long compared to that associated with thermal vibrations. This often places problems of interest outside the range of standard…
We consider systematic numerical approximation of a viscoelastic phase separation model that describes the demixing of a polymer solvent mixture. An unconditionally stable discretisation method is proposed based on a finite element…
This work presents a numerical study of a diffusion flame in a reacting, two-dimensional, turbulent, viscous, multi-component, compressible mixing layer subject to a large favorable streamwise pressure gradient. The boundary-layer equations…
Bipedal robots adapt to the environment of the modern society due to the similarity of movement to humans, and therefore they are a good partner for humans. However, maintaining the stability of these robots during walking/running motion is…
Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such…
The Extended Discrete Element Method (XDEM) is an innovative numerical simulation technique that extends the dynamics of granular materials known as Discrete Element Method (DEM) by additional properties such as the thermodynamic state,…
In this paper, we present an efficient algorithm for the long time behavior of plasma simulations. We will focus on 4D drift-kinetic model, where the plasma's motion occurs in the plane perpendicular to the magnetic field and can be…
We consider a stabilized finite element method based on a spacetime formulation, where the equations are solved on a global (unstructured) spacetime mesh. A unique continuation problem for the wave equation is considered, where data is…
An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher…
Neural networks have been applied to tackle many-body electron correlations for small molecules and physical models in recent years. Here we propose a new architecture that extends molecular neural networks with the inclusion of periodic…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…