J. Chem. Phys. Abstract
Abstract
A new formalism designed to treat long range interactions
on surfaces, systems which are infinitely replicated in two spatial
directions but have finite extent in the third, is developed.
The new formalism is based in reciprocal space and, thus, permits
the facile extension of standard plane-wave based Density Function Theory,
Ewald summation and smooth particle-mesh Ewald methods to handle surfaces,
efficiently. The method is tested on both model (body centered cubic lattices)
and realistic problems (an ice surface with a defect and the 2x1 surface
reconstruction of silicon) and found to be accurate, efficient and a marked
improvement on existing formulations in speed, accuracy and utility.