Pressure tensor of partial-charge and point-dipole lattices with bulk and surface geometries

Abstract

We derive rapidly convergent expressions for the Coulomb component of the pressure tensor of single-charge, partial-charge molecular, and point-dipole lattices in the Ewald formulation for both bulk and surface geometries. In the case of the pressure tensor, a general procedure for generating the series expansions is described. Some of these expressions are simple enough to be suitable for incorporation in molecular-dynamics and Monte Carlo molecular simulation computer programs covering a range of specific polar condensed phases. The surface-geometry formulas are more complicated than the corresponding bulk expressions because of the reduced symmetry.