Related papers: Force-Based Atomistic/Continuum Blending for Multi…
QM (quantum mechenics) and MM (molecular mechenics) coupling methods are widely used in simulations of crystalline defects. In this paper, we construct a residual based a posteriori error indicator for QM/MM coupling approximations. We…
We present polynomial force reconstruction from experimental intermodulation atomic force microscopy (ImAFM) data. We study the tip-surface force during a slow surface approach and compare the results with amplitude-dependence force…
We present our results of lattice calculations of $B$ parameters, which parameterize $\Delta B$=2 transition amplitudes together with the leptonic decay constant. Calculations are made in the quenched approximation at $\beta$=5.7, 5.9, 6.0…
In this paper, we develop the constrained energy minimizing generalized multiscale finite element method (CEM-GMsFEM) with mixed boundary conditions (Dirichlet and Neumann) for the elasticity equations in high contrast media. By a special…
Among the efficient numerical methods based on atomistic models, the quasicontinuum (QC) method, introduced by Tadmor, Ortiz, and Phillips (1996), has attracted growing interest in recent years. Originally, the QC method was developed for…
We extend the phase field crystal (PFC) framework to quantitative modeling of polycrystalline graphene. PFC modeling is a powerful multiscale method for finding the ground state configurations of large realistic samples that can be further…
Modeling and simulation of multiphase flows in complex geomerties are challenging due to the complexity in describing the interface topology changes among different phases and the difficulty in implementing the boundary conditions on the…
Lattice networks with dissipative interactions can be used to describe the mechanics of discrete meso-structures of materials such as 3D-printed structures and foams. This contribution deals with the crack initiation and propagation in such…
This paper presents a hybridized formulation for the weak Galerkin mixed finite element method (WG-MFEM) which was introduced and analyzed for second order elliptic equations. The WG-MFEM method was designed by using discontinuous piecewise…
Ab initio quantum Monte Carlo (QMC) is a state-of-the-art numerical approach for evaluating accurate expectation values of many-body wavefunctions. However, one of the major drawbacks that still hinders widespread QMC applications is the…
We consider the efficient construction of polynomial lattice rules, which are special cases of so-called quasi-Monte Carlo (QMC) rules. These are of particular interest for the approximate computation of multivariate integrals where the…
The study of the underlying physics of soft flowing materials depends heavily on numerical simulations, due to the complex structure of the governing equations reflecting the competition of concurrent mechanisms acting at widely disparate…
A simple ``brute-force'' parallelisation procedure for the computational implementation of high-order coupled cluster method (CCM) calculations is presented here. This approach is investigated and illustrated by an application of high-order…
Magic angle twisted bilayer graphene (MATBG) presents a fascinating platform for investigating the effects of electron interactions in topological flat bands. The Bistritzer-MacDonald (BM) model provides a simplified quantitative…
The Multiscale Finite Element Method (MsFEM) is developed in the vein of Crouzeix-Raviart element for solving viscous incompressible flows in genuine heterogeneous media. Such flows are relevant in many branches of engineering, often at…
The accurate and efficient computation of the deformation of crystalline solids requires the coupling of atomistic models near lattice defects such as cracks and dislocations with coarse-grained models away from the defects. Quasicontinuum…
With the development of multi-layer elastic systems in the field of engineering mechanics, the corresponding variational inequality theory and algorithm design have received more attention and research. In this study, a class of equivalent…
We analyze a force-based quasicontinuum approximation to a one-dimensional system of atoms that interact by a classical atomistic potential. This force-based quasicontinuum approximation is derived as the modification of an energy-based…
Quasi-Monte Carlo (QMC) methods are equal weight quadrature rules to approximate integrals over the unit cube with respect to the uniform measure. In this paper we discuss QMC integration with respect to general product measures defined on…
In this study, a phase-field lattice Boltzmann model based on the Allen-Cahn equation with a filtered collision operator and high-order corrections in the equilibrium distribution functions is presented. Here we show that in addition to…