Related papers: Efficient flexible boundary conditions for long di…
Computing the atomic geometry of lattice defects--point defects, dislocations, crack tips, surfaces, or boundaries--requires an accurate coupling of the local strain field to the long-range elastic field. Periodic boundary conditions used…
The "flexible boundary condition" method, introduced by Sinclair and coworkers in the 1970s, remains among the most popular methods for simulating isolated two-dimensional crystalline defects, embedded in an effectively infinite atomistic…
We present a higher-order boundary condition for atomistic simulations of dislocations that address the slow convergence of standard supercell methods. The method is based on a multipole expansion of the equilibrium displacement, combining…
A discontinuous viscosity coefficient makes the jump conditions of the velocity and normal stress coupled together, which brings great challenges to some commonly used numerical methods to obtain accurate solutions. To overcome the…
In this paper, we design a series of matching boundary conditions for a two-dimensional compound honeycomb lattice, which has an explicit and simple form, high computing efficiency and good effectiveness of suppressing boundary reflections.…
This paper addresses the numerical implementation of the transparent boundary condition (TBC) and its various approximations for the free Schr\"odinger equation on a rectangular computational domain. In particular, we consider the exact TBC…
Many nanostructures today are low-dimensional and flimsy, and therefore get easily distorted. Distortion-induced symmetry-breaking makes conventional, translation-periodic simulations invalid, which has triggered developments for new…
We describe a new approach to derive numerical approximations of boundary conditions for high-order accurate finite-difference approximations. The approach, called the Local Compatibility Boundary Condition (LCBC) method, uses boundary…
We present a fluctuating boundary integral method (FBIM) for overdamped Brownian Dynamics (BD) of two-dimensional periodic suspensions of rigid particles of complex shape immersed in a Stokes fluid. We develop a novel approach for…
Motivated by the inadequacy of conducting atomistic simulations of crack propagation using static boundary conditions that do not reflect the movement of the crack tip, we extend Sinclair's flexible boundary condition algorithm [Philos.…
This paper explores how to adapt a new dynamical core to enable its use in one-way nested regional weather and climate models, where lateral boundary conditions (LBCs) are provided by a lower-resolution driving model. The dynamical core has…
In this paper new innovative fourth order compact schemes for Robin and Neumann boundary conditions have been developed for boundary value problems of elliptic PDEs in two and three dimensions. Different from traditional finite difference…
Periodic Boundary Conditions (PBC) introduce well-known lattice artifacts. We present a novel Pseudoperiodic Spherical Boundary Condition (SBC) that is perfectly isotropic. Through detailed comparative simulations, we demonstrate that SBC…
Periodic boundary conditions are commonly applied in molecular dynamics simulations in the microcanonical (NVE), canonical (NVT) and isothermal-isobaric (NpT) ensembles. In their simplest application, a biological system of interest is…
The aim of this paper is to propose a novel methodology to deal with micro-structural boundary conditions for the analysis of granular materials. The response of the granular assembly is modelled through the discrete element method (DEM),…
An isogeometric boundary element method for problems in elasticity is presented, which is based on an independent approximation for the geometry, traction and displacement field. This enables a flexible choice of refinement strategies,…
The interactions between dislocations and interface/grain boundaries, including dislocation absorption, transmission, and reflection, have garnered significant attention from the research community for their impact on the mechanical…
This paper reviews the state of the art of periodic boundary conditions (PBCs) in Finite-Difference Time-Domain (FDTD) simulations. The mathematical principles and 3D FDTD implementation details are systematically outlined. Techniques for…
Strongly coupled immersed boundary (IB) methods solve the nonlinear fluid and structural equations of motion simultaneously for strongly enforcing the no-slip constraint on the body. Handling this constraint requires solving several large…
In this work we introduce the concept of characteristic boundary conditions (CBCs) within the framework of Hybridizable Discontinuous Galerkin (HDG) methods, including both the Navier-Stokes characteristic boundary conditions (NSCBCs) and a…