Efficient and Robust Design for Absorbing Boundary Conditions in Atomistic Computations  

作　　者：方明 唐少强 

机构地区：[1]Center for Applied Physics and Technology, and LTCS, Department of Mechanics and Aerospace Engineering, College of Engineering, Peking University, Beijing 100871

出　　处：《Chinese Physics Letters》2009年第11期148-151,共4页中国物理快报（英文版）

基　　金：Supported in part by the National Natural Science Foundation of China under Grant No 10872004, the National Basic Research Program of China under Grant No 2007CB814800, and the Ministry of Education of China under Grant Nos NCET-06-0011 and 200800010013.

摘　　要：We propose an efficient and robust way to design absorbing boundary conditions in atomistic computations. An optimal discrete boundary condition is obtained by minimizing a functional of a reflection coefficient integral over a range of wave numbers. The minimization is performed with respect to a set of wave numbers, at which transparent absorption is reached. Compared with the optimization with respect to the boundary condition coefficients suggested by E and Huang [Phys. Rev. Lett. 87 （2001） 133501], we reduce considerably the number of independent variables and the computing cost. We further demonstrate with numerical examples that both the optimization and the wave absorption are more robust in the proposed design.We propose an efficient and robust way to design absorbing boundary conditions in atomistic computations. An optimal discrete boundary condition is obtained by minimizing a functional of a reflection coefficient integral over a range of wave numbers. The minimization is performed with respect to a set of wave numbers, at which transparent absorption is reached. Compared with the optimization with respect to the boundary condition coefficients suggested by E and Huang [Phys. Rev. Lett. 87 （2001） 133501], we reduce considerably the number of independent variables and the computing cost. We further demonstrate with numerical examples that both the optimization and the wave absorption are more robust in the proposed design.

关 键 词：Computational physics 

分 类 号：TN011[电子电信—物理电子学] O562.1[理学—原子与分子物理]