Matching Boundary Conditions for a Heterogeneous Atomic Chain

We propose accurate boundary treatments for a heterogeneous atomic chain, in terms of matching boundary conditions (MBCs). The main challenge lies in reproducing the physical reflection across the boundary to a correct amount. With reflection coefficients we demonstrate that the accuracy is improved when more atoms are used under the boundary condition. The inclusion of an atom in the embedded sublattice B may considerably enhance the performance. Numerical testing illustrates the effectiveness of the proposed MBCs.