Reflecting Boundary Conditions for Classical and Quantum Molecular Dynamics Simulations of Nonideal Plasmas
The influence of boundary conditions for the classical and wave packet molecular dynamics (MD) simulations of nonideal electron-ion plasma is studied. We start with the classical MD and perform a comprehensive study of convergence of the per-particle potential energy and pressure with the number of particles using both the nearest image method (periodic boundaries) and harmonic reflective boundaries. As a result an error caused by finiteness of the simulation box is estimated. Moreover electron oscillations given by the spectra of the current autocorrelation function are analyzed for both types of the boundary conditions. A special attention is paid to the reflecting boundaries since they prevent wave packet spreading in the Wave Packet MD. To speed up classical MD simulations we use the GPU-accelerated code.