Variational boundary conditions for molecular dynamics simulations: treatment of the loading condition (Q2378060)

This paper proposes a unified approach to the derivation of proper boundary conditions for molecular dynamics in solids. To obtain the result, one uses a sample large enough from which the computational domain is selected. The surround region is then considered as being the pressure/heat bath, and later one uses a dimension reduction technique to get rid of the degrees of freedom associated with the atoms in the bath. Therefore one obtains the sought expression of the boundary conditions. Some relations with lattice Green's functions are exhibited.