Related papers: Long range correction for multi-site Lennard-Jones…
A sparse modeling approach is proposed for analyzing scanning tunneling microscopy topography data, which contains numerous peaks corresponding to surface atoms. The method, based on the relevance vector machine with $\mathrm{L}_1$…
Recently, a new underwater imaging formation model presented that the coefficients related to the direct and backscatter transmission signals are dependent on the type of water, camera specifications, water depth, and imaging range. This…
Recent Monte Carlo simulation studies of a Lennard-Jones fluid confined to a mesoscopic slit-pore have reported evidence for ``critical depletion'' in the pore local number density near the liquid-vapour critical point. In this note we…
This paper presents a simple approach to combine the high-resolution narrowband features of some desired isolated line models together with the far wing behavior of the projection based strong collision (SC) method to line mixing which was…
A second order accurate, linear numerical method is analyzed for the Landau-Lifshitz equation with large damping parameters. This equation describes the dynamics of magnetization, with a non-convexity constraint of unit length of the…
In multi-resolution simulations, different system components are simultaneously modelled at different levels of resolution, these being smoothly coupled together. In the case of enzyme systems, computationally expensive atomistic detail is…
In this work, we propose a mixed finite element method for solving elliptic multiscale problems based on a localized orthogonal decomposition (LOD) of Raviart-Thomas finite element spaces. It requires to solve local problems in small…
Wetting and drying of a rigid substrate by a Lennard-Jones fluid in molecular dynamics simulations is reported. The size of the substrate particles, being smaller than the fluid particles in former simulations, is now taken to be equal to,…
Evidence for capillary waves at a liquid/vapor interface are presented from extensive molecular dynamics simulations of a system containing up to 1.24 million Lennard-Jones particles. Careful measurements show that the total interfacial…
The paper presents a new reduction method designed for dynamic contact problems. Recently, we have proposed an efficient reduction scheme for the node-to-node formulation, that leads to Linear Complementarity Problems (LCP). Here, we…
The original Maxwell visco-elastic constitutive model cannot predict the correct mechanical properties for most fluids. In this work, the model is generalized with respect to wave-vector and extended with a correction function. This new…
We propose a multiscale computational method for thin-layer flows of complex fluids, termed the synchronized molecular dynamics (SMD) method, which directly couples local molecular dynamics (MD) simulations with a macroscopic lubrication…
In this paper, we introduce a multiscale framework based on adaptive edge basis functions to solve second-order linear elliptic PDEs with rough coefficients. One of the main results is that we prove the proposed multiscale method achieves…
We consider a strongly heterogeneous medium saturated by an incompressible viscous fluid as it appears in geomechanical modeling. This poroelasticity problem suffers from rapidly oscillating material parameters, which calls for a thorough…
A number of problems arise when long-range forces, such as those governed by Bessel functions, are used in particle-particle simulations. If a simple cut-off for the interaction is used, the system may find an equilibrium configuration at…
Crystalline materials exhibit long-range elastic fields due to the presence of defects, leading to significant domain size effects in atomistic simulations. A rigorous far-field expansion of these long-range fields identifies low-rank…
This paper investigates two inexact Levenberg-Marquardt (LM) methods for solving systems of nonlinear equations. Both approaches compute approximate search directions by solving the LM linear system inexactly, subject to specific…
Lithography simulation is a critical step in VLSI design and optimization for manufacturability. Existing solutions for highly accurate lithography simulation with rigorous models are computationally expensive and slow, even when equipped…
Boltzmann codes are used extensively by several groups for constraining cosmological parameters with Cosmic Microwave Background and Large Scale Structure data. This activity is computationally expensive, since a typical project requires…
Achieving strongly symmetric stress approximations for linear elasticity problems in high-contrast media poses a significant computational challenge. Conventional methods often struggle with prohibitively high computational costs due to…