Efficient matching boundary conditions of two-dimensional honeycomb lattice for atomic simulations

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. First, we formulate the dynamic equations and calculate the dispersion relation for the harmonic honeycomb lattice, then symmetrically choose specific atoms near the boundary to design different forms of matching boundary conditions. The boundary coefficients are determined by matching a residual function at some selected wavenumbers. Several atomic simulations are performed to test the effectiveness of matching boundary conditions in the example of a harmonic honeycomb lattice and a nonlinear honeycomb lattice with the FPU- β potential. Numerical results illustrate that the low-order matching boundary conditions mainly treat long waves, while the high-order matching boundary conditions can efficiently suppress short waves and long waves simultaneously. Decaying kinetic energy curves indicate the stability of matching boundary conditions in numerical simulations.