Heat jet approach for finite temperature atomic simulations of two-dimensional square lattice

We propose a heat jet approach for a two-dimensional square lattice with nearest neighbouring harmonic interaction. First, we design a two-way matching boundary condition that linearly relates the displacement and velocity at atoms near the boundary, and a suitable input in terms of given incoming wave modes. Then a phonon representation for finite temperature lattice motion is adopted. The proposed approach is simple and compact. Numerical tests validate the effectiveness of the boundary condition in reflection suppression for outgoing waves. It maintains target temperature for the lattice, with expected kinetic energy distribution and heat flux. Moreover, its linear nature facilitates reliable finite temperature atomic simulations with a correct description for non-thermal motions.