科研之友
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摘要
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.
- 出版日期2016-8
- 单位北京大学
