Stable absorbing boundary conditions for molecular dynamics in general domains

A systematic strategy of absorbing boundary conditions for molecular dynamics simulations are presented. The exact boundary conditions for crystalline solids with harmonic approximation are expressed as a dynamic Dirichlet-to-Neumann (DtN) map. It connects the displacement of the atoms at the boundary to the traction on these atoms. The DtN map is valid for a domain with general geometry. To avoid evaluating the time convolution of the dynamic DtN map, we approximate the associated kernel function by rational functions in the Laplace domain. The parameters in the approximations are determined by interpolations. The explicit forms of the zeroth, first, and second order approximations will be presented. The stability of the molecular dynamics model, supplemented with these absorbing boundary conditions is established. Two numerical simulations are performed to demonstrate the effectiveness of the methods.

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